Available pseudopotentials: Difference between revisions
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Pseudopotentials stored in {{FILE|POTCAR}} files are available for all elements in the periodic table from the VASP Portal. | [[:Category:Pseudopotentials|Pseudopotentials]] are stored in {{FILE|POTCAR}} files and are available for all elements in the periodic table from the [https://www.vasp.at/sign_in/portal/ VASP Portal]. The [[available pseudopotentials]] are mostly so-called PAW potentials that are based on the [[Projector-augmented-wave_formalism|projector-augmented-wave (PAW) method]]{{cite|bloechl:prb:94b}}. The PAW potentials have been created following the recipes discussed in Ref. {{cite|kresse:prb:99}}. Cite Ref. {{cite|bloechl:prb:94b}} and Ref. {{cite|kresse:prb:99}} when using any PAW potential. | ||
Also see: | |||
* Simple instructions to set up a {{FILE|POTCAR}} file with the correct format: [[Prepare a POTCAR]]. | |||
* Guide on '''recommendations''' and checks to decide which pseudopotential flavor to use for a specific calculation: [[Choosing pseudopotentials]]. | |||
==Available pseudopotential sets== | |||
The tables list all available pseudopotentials split between | |||
* ''standard potentials'': these are intended for treating mostly occupied states and are appropriate for calculations within density-functional theory, and | |||
* ''GW potentials'': these are optimized for treating unoccupied states far above the Fermi level and have an [[#Different variants specified by the suffix|_GW suffix]]. GW potentials are recommended for computing [[optical properties]] and calculations within [[many-body perturbation theory]]. | |||
The tables comprise the name of the potential, number of valence electrons, valence electron configuration for the reference system, and the cutoff energy ({{TAG|ENMAX}}). | |||
The '''bold-highlighted entries are the default recommendations''', but depending on the specific calculation, it might be preferable or necessary to [[Choosing pseudopotentials|choose a different pseudopotential]]. | |||
{{NB|important|Refer to the explanation of [[#Different variants specified by the suffix|different variants]] to understand the suffix in the name of the potential.}} | |||
===potpaw.64 (latest, recommended)=== | |||
Updated potentials with respect to the potpaw.54 set: | Updated potentials with respect to the potpaw.54 set: | ||
*Li_GW, He_GW: improved accuracy | *Li_GW, He_GW: improved accuracy | ||
Line 19: | Line 25: | ||
*N_s_GW: improved accuracy | *N_s_GW: improved accuracy | ||
*Rn Rn_d_GW, Rn_sv_GW: mass updated to 220 | *Rn Rn_d_GW, Rn_sv_GW: mass updated to 220 | ||
*Ba_sv_GW, Cs_sv, Cs_sv_GW, Cu_sv_GW, Hf_sv_GW: improved accuracy/ | *Ba_sv_GW, Cs_sv, Cs_sv_GW, Cu_sv_GW, Hf_sv_GW: improved accuracy/ ghost-state issues | ||
*Dy, Er, Eu, Gd, Ho, Nd, Pm, Pr, Sm, Tb, Tm, Yb: lanthanides updated | *Dy, Er, Eu, Gd, Ho, Nd, Pm, Pr, Sm, Tb, Tm, Yb: lanthanides updated | ||
Newly added potentials: | Newly added potentials: | ||
*H_GW_new, B_GW_new, B_h_GW, C_s_GW | *H_GW_new, B_GW_new, B_h_GW, C_s_GW | ||
*Dy_h, Er_h, Eu_h, Gd_h, Ho_h, Nd_h, Pm_h, Pr_h, Sm_h, Tb_h, Tm_h, Yb_h | *Dy_h, Er_h, Eu_h, Gd_h, Ho_h, Nd_h, Pm_h, Pr_h, Sm_h, Tb_h, Tm_h, Yb_h | ||
==== | |||
====Standard potentials==== | |||
: | :Standard PAW potentials are appropriate for calculations that mainly involve occupied states, e.g., calculations within density-functional theory ''without'' computing optical properties. | ||
==== | :{| class="wikitable sortable mw-collapsible mw-collapsed" | ||
: | | colspan="4" style="text-align:center"| List of LDA potentials | ||
: | |- | ||
! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] | |||
|- | |||
| '''H''' || '''1''' || '''1<i>s</i><sup>1</sup>''' || '''250.0''' | |||
|- | |||
| H.25 || 0.25 || 1<i>s</i><sup>0.25</sup> || 250.0 | |||
|- | |||
| H.33 || 0.33 || 1<i>s</i><sup>0.33</sup> || 250.0 | |||
|- | |||
| H.42 || 0.42 || 1<i>s</i><sup>0.42</sup> || 250.0 | |||
|- | |||
| H.5 || 0.5 || 1<i>s</i><sup>0.5</sup> || 250.0 | |||
|- | |||
| H.58 || 0.58 || 1<i>s</i><sup>0.58</sup> || 250.0 | |||
|- | |||
| H.66 || 0.66 || 1<i>s</i><sup>0.66</sup> || 250.0 | |||
|- | |||
| H.75 || 0.75 || 1<i>s</i><sup>0.75</sup> || 250.0 | |||
|- | |||
| H1.25 || 1.25 || 1<i>s</i><sup>1.25</sup> || 250.0 | |||
|- | |||
| H1.33 || 1.33 || 1<i>s</i><sup>1.33</sup> || 250.0 | |||
|- | |||
| H1.5 || 1.5 || 1<i>s</i><sup>1.5</sup> || 250.0 | |||
|- | |||
| H1.66 || 1.66 || 1<i>s</i><sup>1.66</sup> || 250.0 | |||
|- | |||
| H1.75 || 1.75 || 1<i>s</i><sup>1.75</sup> || 250.0 | |||
|- | |||
| H_AE || 1 || || 1000.0 | |||
|- | |||
| H_h || 1 || 1<i>s</i><sup>1</sup> || 700.0 | |||
|- | |||
| H_s || 1 || 1<i>s</i><sup>1</sup> || 200.0 | |||
|- | |||
| '''He''' || '''2''' || '''1<i>s</i><sup>2</sup>''' || '''477.779''' | |||
|- | |||
| Li || 1 || 2<i>s</i><sup>1</sup> || 140.0 | |||
|- | |||
| '''Li_sv''' || '''3''' || '''1<i>s</i><sup>2</sup> 2<i>s</i><sup>1</sup>''' || '''498.387''' | |||
|- | |||
| '''Be''' || '''2''' || '''2<i>s</i><sup>1.9999</sup> 2<i>p</i><sup>0.001</sup>''' || '''247.951''' | |||
|- | |||
| Be_sv || 4 || 1<i>s</i><sup>2</sup> 2<i>s</i><sup>1.9999</sup> 2<i>p</i><sup>0.001</sup> || 308.45 | |||
|- | |||
| '''B''' || '''3''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup>''' || '''318.762''' | |||
|- | |||
| B_h || 3 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup> || 700.0 | |||
|- | |||
| B_s || 3 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup> || 269.251 | |||
|- | |||
| '''C''' || '''4''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup>''' || '''400.0''' | |||
|- | |||
| C_h || 4 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup> || 742.464 | |||
|- | |||
| C_s || 4 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup> || 273.704 | |||
|- | |||
| '''N''' || '''5''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup>''' || '''400.0''' | |||
|- | |||
| N_h || 5 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup> || 755.833 | |||
|- | |||
| N_s || 5 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup> || 279.424 | |||
|- | |||
| '''O''' || '''6''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup>''' || '''400.0''' | |||
|- | |||
| O_h || 6 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup> || 765.442 | |||
|- | |||
| O_s || 6 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup> || 282.604 | |||
|- | |||
| '''F''' || '''7''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>5</sup>''' || '''400.0''' | |||
|- | |||
| F_h || 7 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>5</sup> || 772.351 | |||
|- | |||
| F_s || 7 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>5</sup> || 289.647 | |||
|- | |||
| '''Ne''' || '''8''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup>''' || '''343.403''' | |||
|- | |||
| Na || 1 || 3<i>s</i><sup>1</sup> || 101.956 | |||
|- | |||
| '''Na_pv''' || '''7''' || '''2<i>p</i><sup>6</sup> 3<i>s</i><sup>1</sup>''' || '''259.494''' | |||
|- | |||
| Na_sv || 9 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> 3<i>s</i><sup>1</sup> || 644.874 | |||
|- | |||
| '''Mg''' || '''2''' || '''3<i>s</i><sup>1.999</sup> 3<i>p</i><sup>0.001</sup>''' || '''200.0''' | |||
|- | |||
| Mg_pv || 8 || 2<i>p</i><sup>6</sup> 3<i>s</i><sup>2</sup> || 403.538 | |||
|- | |||
| Mg_sv || 10 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> 3<i>s</i><sup>2</sup> || 473.54 | |||
|- | |||
| '''Al''' || '''3''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>1</sup>''' || '''240.957''' | |||
|- | |||
| '''Si''' || '''4''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>2</sup>''' || '''245.704''' | |||
|- | |||
| '''P''' || '''5''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>3</sup>''' || '''255.155''' | |||
|- | |||
| P_h || 5 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>3</sup> || 390.903 | |||
|- | |||
| '''S''' || '''6''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>4</sup>''' || '''258.602''' | |||
|- | |||
| S_h || 6 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>4</sup> || 402.84 | |||
|- | |||
| '''Cl''' || '''7''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>5</sup>''' || '''262.25''' | |||
|- | |||
| Cl_h || 7 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>5</sup> || 409.272 | |||
|- | |||
| '''Ar''' || '''8''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup>''' || '''266.101''' | |||
|- | |||
| K_pv || 7 || 3<i>p</i><sup>6</sup> 4<i>s</i><sup>1</sup> || 116.596 | |||
|- | |||
| '''K_sv''' || '''9''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 4<i>s</i><sup>1</sup>''' || '''259.279''' | |||
|- | |||
| Ca_pv || 8 || 3<i>p</i><sup>6</sup> 4<i>s</i><sup>2</sup> || 119.552 | |||
|- | |||
| '''Ca_sv''' || '''10''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 4<i>s</i><sup>2</sup>''' || '''266.727''' | |||
|- | |||
| Sc || 3 || 3<i>d</i><sup>2</sup> 4<i>s</i><sup>1</sup> || 155.006 | |||
|- | |||
| '''Sc_sv''' || '''11''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>2</sup> 4<i>s</i><sup>1</sup>''' || '''222.7''' | |||
|- | |||
| Ti || 4 || 3<i>d</i><sup>3</sup> 4<i>s</i><sup>1</sup> || 178.52 | |||
|- | |||
| Ti_pv || 10 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>3</sup> 4<i>s</i><sup>1</sup> || 222.435 | |||
|- | |||
| '''Ti_sv''' || '''12''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>3</sup> 4<i>s</i><sup>1</sup>''' || '''274.719''' | |||
|- | |||
| V || 5 || 3<i>d</i><sup>4</sup> 4<i>s</i><sup>1</sup> || 192.706 | |||
|- | |||
| V_pv || 11 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>4</sup> 4<i>s</i><sup>1</sup> || 263.722 | |||
|- | |||
| '''V_sv''' || '''13''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>4</sup> 4<i>s</i><sup>1</sup>''' || '''263.722''' | |||
|- | |||
| Cr || 6 || 3<i>d</i><sup>5</sup> 4<i>s</i><sup>1</sup> || 227.202 | |||
|- | |||
| '''Cr_pv''' || '''12''' || '''3<i>p</i><sup>6</sup> 3<i>d</i><sup>5</sup> 4<i>s</i><sup>1</sup>''' || '''265.753''' | |||
|- | |||
| Cr_sv || 14 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>5</sup> 4<i>s</i><sup>1</sup> || 395.443 | |||
|- | |||
| Mn || 7 || 3<i>d</i><sup>6</sup> 4<i>s</i><sup>1</sup> || 269.944 | |||
|- | |||
| '''Mn_pv''' || '''13''' || '''3<i>p</i><sup>6</sup> 3<i>d</i><sup>6</sup> 4<i>s</i><sup>1</sup>''' || '''269.944''' | |||
|- | |||
| Mn_sv || 15 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>6</sup> 4<i>s</i><sup>1</sup> || 387.112 | |||
|- | |||
| '''Fe''' || '''8''' || '''3<i>d</i><sup>7</sup> 4<i>s</i><sup>1</sup>''' || '''267.969''' | |||
|- | |||
| Fe_pv || 14 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>7</sup> 4<i>s</i><sup>1</sup> || 293.303 | |||
|- | |||
| Fe_sv || 16 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>7</sup> 4<i>s</i><sup>1</sup> || 390.513 | |||
|- | |||
| '''Co''' || '''9''' || '''3<i>d</i><sup>8</sup> 4<i>s</i><sup>1</sup>''' || '''268.056''' | |||
|- | |||
| Co_pv || 15 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>8</sup> 4<i>s</i><sup>1</sup> || 270.871 | |||
|- | |||
| Co_sv || 17 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>8</sup> 4<i>s</i><sup>1</sup> || 390.343 | |||
|- | |||
| '''Ni''' || '''10''' || '''3<i>d</i><sup>9</sup> 4<i>s</i><sup>1</sup>''' || '''269.618''' | |||
|- | |||
| Ni_pv || 16 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>9</sup> 4<i>s</i><sup>1</sup> || 367.726 | |||
|- | |||
| '''Cu''' || '''11''' || '''3<i>d</i><sup>10</sup> 4<i>s</i><sup>1</sup>''' || '''295.521''' | |||
|- | |||
| Cu_pv || 17 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>1</sup> || 368.406 | |||
|- | |||
| '''Zn''' || '''12''' || '''3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup>''' || '''276.847''' | |||
|- | |||
| Ga || 3 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup> || 134.8 | |||
|- | |||
| '''Ga_d''' || '''13''' || '''3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup>''' || '''282.829''' | |||
|- | |||
| Ga_h || 13 || 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup> || 404.723 | |||
|- | |||
| Ge || 4 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>2</sup> || 173.969 | |||
|- | |||
| '''Ge_d''' || '''14''' || '''3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>2</sup>''' || '''310.448''' | |||
|- | |||
| Ge_h || 14 || 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>2</sup> || 410.604 | |||
|- | |||
| '''As''' || '''5''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>3</sup>''' || '''208.87''' | |||
|- | |||
| As_d || 15 || 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>3</sup> || 288.762 | |||
|- | |||
| '''Se''' || '''6''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>4</sup>''' || '''211.602''' | |||
|- | |||
| '''Br''' || '''7''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>5</sup>''' || '''216.224''' | |||
|- | |||
| '''Kr''' || '''8''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup>''' || '''185.392''' | |||
|- | |||
| Rb_pv || 7 || 4<i>p</i><sup>6</sup> 4<i>d</i><sup>0.001</sup> 5<i>s</i><sup>0.999</sup> || 122.21 | |||
|- | |||
| '''Rb_sv''' || '''9''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>0.001</sup> 5<i>s</i><sup>0.999</sup>''' || '''220.215''' | |||
|- | |||
| '''Sr_sv''' || '''10''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>0.001</sup> 5<i>s</i><sup>1.999</sup>''' || '''226.327''' | |||
|- | |||
| '''Y_sv''' || '''11''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>2</sup> 5<i>s</i><sup>1</sup>''' || '''202.554''' | |||
|- | |||
| '''Zr_sv''' || '''12''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>3</sup> 5<i>s</i><sup>1</sup>''' || '''230.037''' | |||
|- | |||
| Nb_pv || 11 || 4<i>p</i><sup>6</sup> 4<i>d</i><sup>4</sup> 5<i>s</i><sup>1</sup> || 207.263 | |||
|- | |||
| '''Nb_sv''' || '''13''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>4</sup> 5<i>s</i><sup>1</sup>''' || '''293.304''' | |||
|- | |||
| Mo || 6 || 4<i>d</i><sup>5</sup> 5<i>s</i><sup>1</sup> || 224.535 | |||
|- | |||
| Mo_pv || 12 || 4<i>p</i><sup>6</sup> 4<i>d</i><sup>5</sup> 5<i>s</i><sup>1</sup> || 224.535 | |||
|- | |||
| '''Mo_sv''' || '''14''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>5</sup> 5<i>s</i><sup>1</sup>''' || '''236.514''' | |||
|- | |||
| Tc || 7 || 4<i>d</i><sup>6</sup> 5<i>s</i><sup>1</sup> || 228.636 | |||
|- | |||
| '''Tc_pv''' || '''13''' || '''4<i>p</i><sup>6</sup> 4<i>d</i><sup>6</sup> 5<i>s</i><sup>1</sup>''' || '''263.345''' | |||
|- | |||
| Tc_sv || 15 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>6</sup> 5<i>s</i><sup>1</sup> || 318.479 | |||
|- | |||
| Ru || 8 || 4<i>d</i><sup>7</sup> 5<i>s</i><sup>1</sup> || 213.221 | |||
|- | |||
| '''Ru_pv''' || '''14''' || '''4<i>p</i><sup>6</sup> 4<i>d</i><sup>7</sup> 5<i>s</i><sup>1</sup>''' || '''239.907''' | |||
|- | |||
| Ru_sv || 16 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>7</sup> 5<i>s</i><sup>1</sup> || 318.687 | |||
|- | |||
| Rh || 9 || 4<i>d</i><sup>8</sup> 5<i>s</i><sup>1</sup> || 228.926 | |||
|- | |||
| '''Rh_pv''' || '''15''' || '''4<i>p</i><sup>6</sup> 4<i>d</i><sup>8</sup> 5<i>s</i><sup>1</sup>''' || '''247.321''' | |||
|- | |||
| '''Pd''' || '''10''' || '''4<i>d</i><sup>9</sup> 5<i>s</i><sup>1</sup>''' || '''250.832''' | |||
|- | |||
| Pd_pv || 16 || 4<i>p</i><sup>6</sup> 4<i>d</i><sup>9</sup> 5<i>s</i><sup>1</sup> || 250.832 | |||
|- | |||
| '''Ag''' || '''11''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>1</sup>''' || '''249.752''' | |||
|- | |||
| Ag_pv || 17 || 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup> 5<i>s</i><sup>1</sup> || 297.68 | |||
|- | |||
| '''Cd''' || '''12''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup>''' || '''274.265''' | |||
|- | |||
| In || 3 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>1</sup> || 96.062 | |||
|- | |||
| '''In_d''' || '''13''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>1</sup>''' || '''239.196''' | |||
|- | |||
| Sn || 4 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>2</sup> || 103.318 | |||
|- | |||
| '''Sn_d''' || '''14''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>2</sup>''' || '''241.107''' | |||
|- | |||
| '''Sb''' || '''5''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>3</sup>''' || '''172.301''' | |||
|- | |||
| '''Te''' || '''6''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>4</sup>''' || '''175.144''' | |||
|- | |||
| '''I''' || '''7''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>5</sup>''' || '''175.712''' | |||
|- | |||
| '''Xe''' || '''8''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup>''' || '''153.021''' | |||
|- | |||
| '''Cs_sv''' || '''9''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 6<i>s</i><sup>1</sup>''' || '''220.727''' | |||
|- | |||
| '''Ba_sv''' || '''10''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.001</sup> 6<i>s</i><sup>1.999</sup>''' || '''186.981''' | |||
|- | |||
| '''La''' || '''11''' || '''4<i>f</i><sup>0.0001</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.9999</sup> 6<i>s</i><sup>2</sup>''' || '''219.044''' | |||
|- | |||
| La_s || 9 || 4<i>f</i><sup>0.0001</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.9999</sup> 6<i>s</i><sup>2</sup> || 136.594 | |||
|- | |||
| '''Ce''' || '''12''' || '''4<i>f</i><sup>1</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''273.088''' | |||
|- | |||
| Ce_h || 12 || 4<i>f</i><sup>1</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 299.927 | |||
|- | |||
| Hf || 4 || 5<i>d</i><sup>3</sup> 6<i>s</i><sup>1</sup> || 220.431 | |||
|- | |||
| '''Hf_pv''' || '''10''' || '''5<i>p</i><sup>6</sup> 5<i>d</i><sup>3</sup> 6<i>s</i><sup>1</sup>''' || '''220.431''' | |||
|- | |||
| Hf_sv || 12 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>4</sup> || 237.414 | |||
|- | |||
| Ta || 5 || 5<i>d</i><sup>4</sup> 6<i>s</i><sup>1</sup> || 223.759 | |||
|- | |||
| '''Ta_pv''' || '''11''' || '''5<i>p</i><sup>6</sup> 5<i>d</i><sup>4</sup> 6<i>s</i><sup>1</sup>''' || '''223.759''' | |||
|- | |||
| W || 6 || 5<i>d</i><sup>5</sup> 6<i>s</i><sup>1</sup> || 223.126 | |||
|- | |||
| '''W_sv''' || '''14''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>5</sup> 6<i>s</i><sup>1</sup>''' || '''223.126''' | |||
|- | |||
| '''Re''' || '''7''' || '''5<i>d</i><sup>6</sup> 6<i>s</i><sup>1</sup>''' || '''226.25''' | |||
|- | |||
| Re_pv || 13 || 5<i>p</i><sup>6</sup> 5<i>d</i><sup>6</sup> 6<i>s</i><sup>1</sup> || 226.25 | |||
|- | |||
| '''Os''' || '''8''' || '''5<i>d</i><sup>7</sup> 6<i>s</i><sup>1</sup>''' || '''228.023''' | |||
|- | |||
| Os_pv || 14 || 5<i>p</i><sup>6</sup> 5<i>d</i><sup>7</sup> 6<i>s</i><sup>1</sup> || 228.023 | |||
|- | |||
| '''Ir''' || '''9''' || '''5<i>d</i><sup>8</sup> 6<i>s</i><sup>1</sup>''' || '''210.837''' | |||
|- | |||
| '''Pt''' || '''10''' || '''5<i>d</i><sup>9</sup> 6<i>s</i><sup>1</sup>''' || '''230.228''' | |||
|- | |||
| Pt_pv || 16 || 5<i>p</i><sup>6</sup> 5<i>d</i><sup>9</sup> 6<i>s</i><sup>1</sup> || 294.53 | |||
|- | |||
| '''Au''' || '''11''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>1</sup>''' || '''229.869''' | |||
|- | |||
| '''Hg''' || '''12''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup>''' || '''233.142''' | |||
|- | |||
| Tl || 3 || 6<i>s</i><sup>2</sup> 6<i>p</i><sup>1</sup> || 90.239 | |||
|- | |||
| '''Tl_d''' || '''13''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>1</sup>''' || '''237.001''' | |||
|- | |||
| Pb || 4 || 6<i>s</i><sup>2</sup> 6<i>p</i><sup>2</sup> || 98.039 | |||
|- | |||
| '''Pb_d''' || '''14''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>2</sup>''' || '''237.817''' | |||
|- | |||
| Bi || 5 || 6<i>s</i><sup>2</sup> 6<i>p</i><sup>3</sup> || 105.071 | |||
|- | |||
| '''Bi_d''' || '''15''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>3</sup>''' || '''242.856''' | |||
|- | |||
| Po || 6 || 6<i>s</i><sup>2</sup> 6<i>p</i><sup>4</sup> || 159.801 | |||
|- | |||
| '''Po_d''' || '''16''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>4</sup>''' || '''264.606''' | |||
|- | |||
| '''At''' || '''7''' || '''6<i>s</i><sup>2</sup> 6<i>p</i><sup>5</sup>''' || '''161.481''' | |||
|- | |||
| '''Rn''' || '''8''' || '''6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup>''' || '''151.461''' | |||
|- | |||
| '''Fr_sv''' || '''9''' || '''6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 7<i>s</i><sup>1</sup>''' || '''214.489''' | |||
|- | |||
| '''Ra_sv''' || '''10''' || '''6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 7<i>s</i><sup>2</sup>''' || '''237.216''' | |||
|- | |||
| '''Ac''' || '''11''' || '''5<i>f</i><sup>0.0001</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>0.9999</sup> 7<i>s</i><sup>2</sup>''' || '''170.048''' | |||
|- | |||
| '''Th''' || '''12''' || '''5<i>f</i><sup>1</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>1</sup> 7<i>s</i><sup>2</sup>''' || '''247.389''' | |||
|- | |||
| Th_s || 10 || 5<i>f</i><sup>1</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>1</sup> 7<i>s</i><sup>2</sup> || 169.575 | |||
|- | |||
| '''Pa''' || '''13''' || '''5<i>f</i><sup>1</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup>''' || '''252.31''' | |||
|- | |||
| Pa_s || 11 || 5<i>f</i><sup>1</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup> || 193.642 | |||
|- | |||
| '''U''' || '''14''' || '''5<i>f</i><sup>2</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup>''' || '''252.603''' | |||
|- | |||
| U_s || 14 || 5<i>f</i><sup>2</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup> || 209.218 | |||
|- | |||
| '''Np''' || '''15''' || '''5<i>f</i><sup>3</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup>''' || '''254.349''' | |||
|- | |||
| Np_s || 15 || 5<i>f</i><sup>3</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup> || 213.932 | |||
|- | |||
| '''Pu''' || '''16''' || '''5<i>f</i><sup>4</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup>''' || '''254.436''' | |||
|- | |||
| Pu_s || 16 || 5<i>f</i><sup>4</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup> || 211.493 | |||
|- | |||
| '''Am''' || '''17''' || '''5<i>f</i><sup>5</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup>''' || '''255.953''' | |||
|- | |||
| '''Cm''' || '''18''' || '''5<i>f</i><sup>6</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup>''' || '''258.027''' | |||
|} | |||
:{| class="wikitable sortable mw-collapsible mw-collapsed" | |||
| colspan="4" style="text-align:center"| List of PBE potentials | |||
|- | |||
! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] | |||
|- | |||
| '''H''' || '''1''' || '''1<i>s</i><sup>1</sup>''' || '''250.0''' | |||
|- | |||
| H.25 || 0.25 || 1<i>s</i><sup>0.25</sup> || 250.0 | |||
|- | |||
| H.33 || 0.33 || 1<i>s</i><sup>0.33</sup> || 250.0 | |||
|- | |||
| H.42 || 0.42 || 1<i>s</i><sup>0.42</sup> || 250.0 | |||
|- | |||
| H.5 || 0.5 || 1<i>s</i><sup>0.5</sup> || 250.0 | |||
|- | |||
| H.58 || 0.58 || 1<i>s</i><sup>0.58</sup> || 250.0 | |||
|- | |||
| H.66 || 0.66 || 1<i>s</i><sup>0.66</sup> || 250.0 | |||
|- | |||
| H.75 || 0.75 || 1<i>s</i><sup>0.75</sup> || 250.0 | |||
|- | |||
| H1.25 || 1.25 || 1<i>s</i><sup>1.25</sup> || 250.0 | |||
|- | |||
| H1.33 || 1.33 || 1<i>s</i><sup>1.33</sup> || 250.0 | |||
|- | |||
| H1.5 || 1.5 || 1<i>s</i><sup>1.5</sup> || 250.0 | |||
|- | |||
| H1.66 || 1.66 || 1<i>s</i><sup>1.66</sup> || 250.0 | |||
|- | |||
| H1.75 || 1.75 || 1<i>s</i><sup>1.75</sup> || 250.0 | |||
|- | |||
| H_AE || 1 || || 1000.0 | |||
|- | |||
| H_h || 1 || 1<i>s</i><sup>1</sup> || 700.0 | |||
|- | |||
| H_s || 1 || 1<i>s</i><sup>1</sup> || 200.0 | |||
|- | |||
| '''He''' || '''2''' || '''1<i>s</i><sup>2</sup>''' || '''478.896''' | |||
|- | |||
| He_AE || 2 || 1<i>s</i><sup>2</sup> || 2135.871 | |||
|- | |||
| Li || 1 || 2<i>s</i><sup>1</sup> || 140.0 | |||
|- | |||
| '''Li_sv''' || '''3''' || '''1<i>s</i><sup>2</sup> 2<i>s</i><sup>1</sup>''' || '''499.034''' | |||
|- | |||
| '''Be''' || '''2''' || '''2<i>s</i><sup>1.99</sup> 2<i>p</i><sup>0.01</sup>''' || '''247.543''' | |||
|- | |||
| Be_sv || 4 || 1<i>s</i><sup>2</sup> 2<i>s</i><sup>1.99</sup> 2<i>p</i><sup>0.01</sup> || 308.768 | |||
|- | |||
| '''B''' || '''3''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup>''' || '''318.614''' | |||
|- | |||
| B_h || 3 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup> || 700.0 | |||
|- | |||
| B_s || 3 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup> || 269.245 | |||
|- | |||
| '''C''' || '''4''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup>''' || '''400.0''' | |||
|- | |||
| C_h || 4 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup> || 741.689 | |||
|- | |||
| C_s || 4 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup> || 273.911 | |||
|- | |||
| '''N''' || '''5''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup>''' || '''400.0''' | |||
|- | |||
| N_h || 5 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup> || 755.582 | |||
|- | |||
| N_s || 5 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup> || 279.692 | |||
|- | |||
| '''O''' || '''6''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup>''' || '''400.0''' | |||
|- | |||
| O_h || 6 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup> || 765.519 | |||
|- | |||
| O_s || 6 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup> || 282.853 | |||
|- | |||
| '''F''' || '''7''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>5</sup>''' || '''400.0''' | |||
|- | |||
| F_h || 7 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>5</sup> || 772.626 | |||
|- | |||
| F_s || 7 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>5</sup> || 289.837 | |||
|- | |||
| '''Ne''' || '''8''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup>''' || '''343.606''' | |||
|- | |||
| Na || 1 || 3<i>s</i><sup>1</sup> || 101.968 | |||
|- | |||
| '''Na_pv''' || '''7''' || '''2<i>p</i><sup>6</sup> 3<i>s</i><sup>1</sup>''' || '''259.561''' | |||
|- | |||
| Na_sv || 9 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> 3<i>s</i><sup>1</sup> || 645.64 | |||
|- | |||
| '''Mg''' || '''2''' || '''3<i>s</i><sup>2</sup>''' || '''200.0''' | |||
|- | |||
| Mg_pv || 8 || 2<i>p</i><sup>6</sup> 3<i>s</i><sup>2</sup> || 403.929 | |||
|- | |||
| Mg_sv || 10 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> 3<i>s</i><sup>2</sup> || 495.223 | |||
|- | |||
| '''Al''' || '''3''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>1</sup>''' || '''240.3''' | |||
|- | |||
| '''Si''' || '''4''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>2</sup>''' || '''245.345''' | |||
|- | |||
| '''P''' || '''5''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>3</sup>''' || '''255.04''' | |||
|- | |||
| P_h || 5 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>3</sup> || 390.202 | |||
|- | |||
| '''S''' || '''6''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>4</sup>''' || '''258.689''' | |||
|- | |||
| S_h || 6 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>4</sup> || 402.436 | |||
|- | |||
| '''Cl''' || '''7''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>5</sup>''' || '''262.472''' | |||
|- | |||
| Cl_h || 7 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>5</sup> || 409.136 | |||
|- | |||
| '''Ar''' || '''8''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup>''' || '''266.408''' | |||
|- | |||
| K_pv || 7 || 3<i>p</i><sup>6</sup> 4<i>s</i><sup>1</sup> || 116.731 | |||
|- | |||
| '''K_sv''' || '''9''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 4<i>s</i><sup>1</sup>''' || '''259.264''' | |||
|- | |||
| Ca_pv || 8 || 3<i>p</i><sup>6</sup> 4<i>s</i><sup>2</sup> || 119.559 | |||
|- | |||
| '''Ca_sv''' || '''10''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 4<i>s</i><sup>2</sup>''' || '''266.622''' | |||
|- | |||
| Sc || 3 || 3<i>d</i><sup>2</sup> 4<i>s</i><sup>1</sup> || 154.763 | |||
|- | |||
| '''Sc_sv''' || '''11''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>2</sup> 4<i>s</i><sup>1</sup>''' || '''222.66''' | |||
|- | |||
| Ti || 4 || 3<i>d</i><sup>3</sup> 4<i>s</i><sup>1</sup> || 178.33 | |||
|- | |||
| Ti_pv || 10 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>3</sup> 4<i>s</i><sup>1</sup> || 222.335 | |||
|- | |||
| '''Ti_sv''' || '''12''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>3</sup> 4<i>s</i><sup>1</sup>''' || '''274.61''' | |||
|- | |||
| V || 5 || 3<i>d</i><sup>4</sup> 4<i>s</i><sup>1</sup> || 192.543 | |||
|- | |||
| V_pv || 11 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>4</sup> 4<i>s</i><sup>1</sup> || 263.673 | |||
|- | |||
| '''V_sv''' || '''13''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>4</sup> 4<i>s</i><sup>1</sup>''' || '''263.673''' | |||
|- | |||
| Cr || 6 || 3<i>d</i><sup>5</sup> 4<i>s</i><sup>1</sup> || 227.08 | |||
|- | |||
| '''Cr_pv''' || '''12''' || '''3<i>p</i><sup>6</sup> 3<i>d</i><sup>5</sup> 4<i>s</i><sup>1</sup>''' || '''265.681''' | |||
|- | |||
| Cr_sv || 14 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>5</sup> 4<i>s</i><sup>1</sup> || 395.471 | |||
|- | |||
| Mn || 7 || 3<i>d</i><sup>6</sup> 4<i>s</i><sup>1</sup> || 269.864 | |||
|- | |||
| '''Mn_pv''' || '''13''' || '''3<i>p</i><sup>6</sup> 3<i>d</i><sup>6</sup> 4<i>s</i><sup>1</sup>''' || '''269.864''' | |||
|- | |||
| Mn_sv || 15 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>6</sup> 4<i>s</i><sup>1</sup> || 387.187 | |||
|- | |||
| '''Fe''' || '''8''' || '''3<i>d</i><sup>7</sup> 4<i>s</i><sup>1</sup>''' || '''267.882''' | |||
|- | |||
| Fe_pv || 14 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>7</sup> 4<i>s</i><sup>1</sup> || 293.238 | |||
|- | |||
| Fe_sv || 16 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>7</sup> 4<i>s</i><sup>1</sup> || 390.558 | |||
|- | |||
| '''Co''' || '''9''' || '''3<i>d</i><sup>8</sup> 4<i>s</i><sup>1</sup>''' || '''267.968''' | |||
|- | |||
| Co_pv || 15 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>8</sup> 4<i>s</i><sup>1</sup> || 271.042 | |||
|- | |||
| Co_sv || 17 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>8</sup> 4<i>s</i><sup>1</sup> || 390.362 | |||
|- | |||
| '''Ni''' || '''10''' || '''3<i>d</i><sup>9</sup> 4<i>s</i><sup>1</sup>''' || '''269.532''' | |||
|- | |||
| Ni_pv || 16 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>9</sup> 4<i>s</i><sup>1</sup> || 367.986 | |||
|- | |||
| '''Cu''' || '''11''' || '''3<i>d</i><sup>10</sup> 4<i>s</i><sup>1</sup>''' || '''295.446''' | |||
|- | |||
| Cu_pv || 17 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>1</sup> || 368.648 | |||
|- | |||
| '''Zn''' || '''12''' || '''3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup>''' || '''276.723''' | |||
|- | |||
| Ga || 3 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup> || 134.678 | |||
|- | |||
| '''Ga_d''' || '''13''' || '''3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup>''' || '''282.691''' | |||
|- | |||
| Ga_h || 13 || 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup> || 404.601 | |||
|- | |||
| Ge || 4 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>2</sup> || 173.807 | |||
|- | |||
| '''Ge_d''' || '''14''' || '''3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>2</sup>''' || '''310.294''' | |||
|- | |||
| Ge_h || 14 || 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>2</sup> || 410.425 | |||
|- | |||
| '''As''' || '''5''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>3</sup>''' || '''208.702''' | |||
|- | |||
| As_d || 15 || 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>3</sup> || 288.651 | |||
|- | |||
| '''Se''' || '''6''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>4</sup>''' || '''211.555''' | |||
|- | |||
| '''Br''' || '''7''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>5</sup>''' || '''216.285''' | |||
|- | |||
| '''Kr''' || '''8''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup>''' || '''185.331''' | |||
|- | |||
| Rb_pv || 7 || 4<i>p</i><sup>6</sup> 4<i>d</i><sup>0.001</sup> 5<i>s</i><sup>0.999</sup> || 121.882 | |||
|- | |||
| '''Rb_sv''' || '''9''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>0.001</sup> 5<i>s</i><sup>0.999</sup>''' || '''220.112''' | |||
|- | |||
| '''Sr_sv''' || '''10''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>0.001</sup> 5<i>s</i><sup>1.999</sup>''' || '''229.353''' | |||
|- | |||
| '''Y_sv''' || '''11''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>2</sup> 5<i>s</i><sup>1</sup>''' || '''202.626''' | |||
|- | |||
| '''Zr_sv''' || '''12''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>3</sup> 5<i>s</i><sup>1</sup>''' || '''229.898''' | |||
|- | |||
| Nb_pv || 11 || 4<i>p</i><sup>6</sup> 4<i>d</i><sup>4</sup> 5<i>s</i><sup>1</sup> || 208.608 | |||
|- | |||
| '''Nb_sv''' || '''13''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>4</sup> 5<i>s</i><sup>1</sup>''' || '''293.235''' | |||
|- | |||
| Mo || 6 || 4<i>d</i><sup>5</sup> 5<i>s</i><sup>1</sup> || 224.584 | |||
|- | |||
| Mo_pv || 12 || 4<i>p</i><sup>6</sup> 4<i>d</i><sup>5</sup> 5<i>s</i><sup>1</sup> || 224.584 | |||
|- | |||
| '''Mo_sv''' || '''14''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>5</sup> 5<i>s</i><sup>1</sup>''' || '''242.676''' | |||
|- | |||
| Tc || 7 || 4<i>d</i><sup>6</sup> 5<i>s</i><sup>1</sup> || 228.694 | |||
|- | |||
| '''Tc_pv''' || '''13''' || '''4<i>p</i><sup>6</sup> 4<i>d</i><sup>6</sup> 5<i>s</i><sup>1</sup>''' || '''263.523''' | |||
|- | |||
| Tc_sv || 15 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>6</sup> 5<i>s</i><sup>1</sup> || 318.703 | |||
|- | |||
| Ru || 8 || 4<i>d</i><sup>7</sup> 5<i>s</i><sup>1</sup> || 213.271 | |||
|- | |||
| '''Ru_pv''' || '''14''' || '''4<i>p</i><sup>6</sup> 4<i>d</i><sup>7</sup> 5<i>s</i><sup>1</sup>''' || '''240.049''' | |||
|- | |||
| Ru_sv || 16 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>7</sup> 5<i>s</i><sup>1</sup> || 318.855 | |||
|- | |||
| Rh || 9 || 4<i>d</i><sup>8</sup> 5<i>s</i><sup>1</sup> || 228.996 | |||
|- | |||
| '''Rh_pv''' || '''15''' || '''4<i>p</i><sup>6</sup> 4<i>d</i><sup>8</sup> 5<i>s</i><sup>1</sup>''' || '''247.408''' | |||
|- | |||
| '''Pd''' || '''10''' || '''4<i>d</i><sup>9</sup> 5<i>s</i><sup>1</sup>''' || '''250.925''' | |||
|- | |||
| Pd_pv || 16 || 4<i>p</i><sup>6</sup> 4<i>d</i><sup>9</sup> 5<i>s</i><sup>1</sup> || 250.925 | |||
|- | |||
| '''Ag''' || '''11''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>1</sup>''' || '''249.844''' | |||
|- | |||
| Ag_pv || 17 || 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup> 5<i>s</i><sup>1</sup> || 297.865 | |||
|- | |||
| '''Cd''' || '''12''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup>''' || '''274.336''' | |||
|- | |||
| In || 3 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>1</sup> || 95.934 | |||
|- | |||
| '''In_d''' || '''13''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>1</sup>''' || '''239.211''' | |||
|- | |||
| Sn || 4 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>2</sup> || 103.236 | |||
|- | |||
| '''Sn_d''' || '''14''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>2</sup>''' || '''241.083''' | |||
|- | |||
| '''Sb''' || '''5''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>3</sup>''' || '''172.069''' | |||
|- | |||
| '''Te''' || '''6''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>4</sup>''' || '''174.982''' | |||
|- | |||
| '''I''' || '''7''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>5</sup>''' || '''175.647''' | |||
|- | |||
| '''Xe''' || '''8''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup>''' || '''153.118''' | |||
|- | |||
| '''Cs_sv''' || '''9''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 6<i>s</i><sup>1</sup>''' || '''220.318''' | |||
|- | |||
| '''Ba_sv''' || '''10''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.01</sup> 6<i>s</i><sup>1.99</sup>''' || '''187.181''' | |||
|- | |||
| '''La''' || '''11''' || '''4<i>f</i><sup>0.0001</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.9999</sup> 6<i>s</i><sup>2</sup>''' || '''219.292''' | |||
|- | |||
| La_s || 9 || 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 136.53 | |||
|- | |||
| '''Ce''' || '''12''' || '''4<i>f</i><sup>1</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''273.042''' | |||
|- | |||
| Ce_3 || 11 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 176.506 | |||
|- | |||
| Ce_h || 12 || 4<i>f</i><sup>1</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 299.9 | |||
|- | |||
| Pr || 13 || 4<i>f</i><sup>2.5</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.5</sup> 6<i>s</i><sup>2</sup> || 337.25 | |||
|- | |||
| '''Pr_3''' || '''11''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''181.719''' | |||
|- | |||
| Pr_h || 13 || 4<i>f</i><sup>2.5</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.5</sup> 6<i>s</i><sup>2</sup> || 400.742 | |||
|- | |||
| Nd || 14 || 4<i>f</i><sup>3.5</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.5</sup> 6<i>s</i><sup>2</sup> || 338.34 | |||
|- | |||
| '''Nd_3''' || '''11''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''182.619''' | |||
|- | |||
| Nd_h || 14 || 4<i>f</i><sup>3.5</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.5</sup> 6<i>s</i><sup>2</sup> || 402.016 | |||
|- | |||
| Pm || 15 || 4<i>f</i><sup>4.5</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.5</sup> 6<i>s</i><sup>2</sup> || 340.358 | |||
|- | |||
| '''Pm_3''' || '''11''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''176.959''' | |||
|- | |||
| Pm_h || 15 || 4<i>f</i><sup>4.5</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.5</sup> 6<i>s</i><sup>2</sup> || 404.406 | |||
|- | |||
| Sm || 16 || 4<i>f</i><sup>5.5</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.5</sup> 6<i>s</i><sup>2</sup> || 341.177 | |||
|- | |||
| '''Sm_3''' || '''11''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''177.087''' | |||
|- | |||
| Sm_h || 16 || 4<i>f</i><sup>5.5</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.5</sup> 6<i>s</i><sup>2</sup> || 405.382 | |||
|- | |||
| Eu || 17 || 4<i>f</i><sup>6.5</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.5</sup> 6<i>s</i><sup>2</sup> || 344.705 | |||
|- | |||
| '''Eu_2''' || '''8''' || '''5<i>p</i><sup>6</sup> 6<i>s</i><sup>2</sup>''' || '''99.328''' | |||
|- | |||
| Eu_3 || 9 || 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 129.057 | |||
|- | |||
| Eu_h || 17 || 4<i>f</i><sup>6.5</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.5</sup> 6<i>s</i><sup>2</sup> || 403.212 | |||
|- | |||
| Gd || 18 || 4<i>f</i><sup>7.5</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.5</sup> 6<i>s</i><sup>2</sup> || 342.859 | |||
|- | |||
| '''Gd_3''' || '''9''' || '''5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''154.332''' | |||
|- | |||
| Gd_h || 18 || 4<i>f</i><sup>7.5</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.5</sup> 6<i>s</i><sup>2</sup> || 407.403 | |||
|- | |||
| Tb || 19 || 4<i>f</i><sup>8.5</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.5</sup> 6<i>s</i><sup>2</sup> || 340.855 | |||
|- | |||
| '''Tb_3''' || '''9''' || '''5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''155.613''' | |||
|- | |||
| Tb_h || 19 || 4<i>f</i><sup>8.5</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.5</sup> 6<i>s</i><sup>2</sup> || 405.043 | |||
|- | |||
| Dy || 20 || 4<i>f</i><sup>9.5</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.5</sup> 6<i>s</i><sup>2</sup> || 341.547 | |||
|- | |||
| '''Dy_3''' || '''9''' || '''5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''155.713''' | |||
|- | |||
| Dy_h || 20 || 4<i>f</i><sup>9.5</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.5</sup> 6<i>s</i><sup>2</sup> || 405.886 | |||
|- | |||
| Ho || 21 || 4<i>f</i><sup>10.5</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.5</sup> 6<i>s</i><sup>2</sup> || 343.845 | |||
|- | |||
| '''Ho_3''' || '''9''' || '''5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''154.137''' | |||
|- | |||
| Ho_h || 21 || 4<i>f</i><sup>10.5</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.5</sup> 6<i>s</i><sup>2</sup> || 415.91 | |||
|- | |||
| Er || 22 || 4<i>f</i><sup>11.5</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.5</sup> 6<i>s</i><sup>2</sup> || 346.295 | |||
|- | |||
| Er_2 || 8 || 5<i>p</i><sup>6</sup> 6<i>s</i><sup>2</sup> || 119.75 | |||
|- | |||
| '''Er_3''' || '''9''' || '''5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''155.037''' | |||
|- | |||
| Er_h || 22 || 4<i>f</i><sup>11.5</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.5</sup> 6<i>s</i><sup>2</sup> || 429.583 | |||
|- | |||
| Tm || 23 || 4<i>f</i><sup>12.5</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.5</sup> 6<i>s</i><sup>2</sup> || 344.206 | |||
|- | |||
| '''Tm_3''' || '''9''' || '''5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''149.221''' | |||
|- | |||
| Tm_h || 23 || 4<i>f</i><sup>12.5</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.5</sup> 6<i>s</i><sup>2</sup> || 419.812 | |||
|- | |||
| Yb || 24 || 4<i>f</i><sup>13.5</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.5</sup> 6<i>s</i><sup>2</sup> || 344.312 | |||
|- | |||
| '''Yb_2''' || '''8''' || '''5<i>p</i><sup>6</sup> 6<i>s</i><sup>2</sup>''' || '''112.578''' | |||
|- | |||
| Yb_3 || 9 || 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 188.359 | |||
|- | |||
| Yb_h || 24 || 4<i>f</i><sup>13.5</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.5</sup> 6<i>s</i><sup>2</sup> || 409.285 | |||
|- | |||
| Lu || 25 || 4<i>f</i><sup>14</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 255.695 | |||
|- | |||
| '''Lu_3''' || '''9''' || '''5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''154.992''' | |||
|- | |||
| Hf || 4 || 5<i>d</i><sup>3</sup> 6<i>s</i><sup>1</sup> || 220.334 | |||
|- | |||
| '''Hf_pv''' || '''10''' || '''5<i>p</i><sup>6</sup> 5<i>d</i><sup>3</sup> 6<i>s</i><sup>1</sup>''' || '''220.334''' | |||
|- | |||
| Hf_sv || 12 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>4</sup> || 237.444 | |||
|- | |||
| Ta || 5 || 5<i>d</i><sup>4</sup> 6<i>s</i><sup>1</sup> || 223.667 | |||
|- | |||
| '''Ta_pv''' || '''11''' || '''5<i>p</i><sup>6</sup> 5<i>d</i><sup>4</sup> 6<i>s</i><sup>1</sup>''' || '''223.667''' | |||
|- | |||
| W || 6 || 5<i>d</i><sup>5</sup> 6<i>s</i><sup>1</sup> || 223.057 | |||
|- | |||
| '''W_sv''' || '''14''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>5</sup> 6<i>s</i><sup>1</sup>''' || '''223.057''' | |||
|- | |||
| '''Re''' || '''7''' || '''5<i>d</i><sup>6</sup> 6<i>s</i><sup>1</sup>''' || '''226.216''' | |||
|- | |||
| Re_pv || 13 || 5<i>p</i><sup>6</sup> 5<i>d</i><sup>6</sup> 6<i>s</i><sup>1</sup> || 226.216 | |||
|- | |||
| '''Os''' || '''8''' || '''5<i>d</i><sup>7</sup> 6<i>s</i><sup>1</sup>''' || '''228.022''' | |||
|- | |||
| Os_pv || 14 || 5<i>p</i><sup>6</sup> 5<i>d</i><sup>7</sup> 6<i>s</i><sup>1</sup> || 228.022 | |||
|- | |||
| '''Ir''' || '''9''' || '''5<i>d</i><sup>8</sup> 6<i>s</i><sup>1</sup>''' || '''210.864''' | |||
|- | |||
| '''Pt''' || '''10''' || '''5<i>d</i><sup>9</sup> 6<i>s</i><sup>1</sup>''' || '''230.283''' | |||
|- | |||
| Pt_pv || 16 || 5<i>p</i><sup>6</sup> 5<i>d</i><sup>9</sup> 6<i>s</i><sup>1</sup> || 294.607 | |||
|- | |||
| '''Au''' || '''11''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>1</sup>''' || '''229.943''' | |||
|- | |||
| '''Hg''' || '''12''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup>''' || '''233.204''' | |||
|- | |||
| Tl || 3 || 6<i>s</i><sup>2</sup> 6<i>p</i><sup>1</sup> || 90.14 | |||
|- | |||
| '''Tl_d''' || '''13''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>1</sup>''' || '''237.053''' | |||
|- | |||
| Pb || 4 || 6<i>s</i><sup>2</sup> 6<i>p</i><sup>2</sup> || 97.973 | |||
|- | |||
| '''Pb_d''' || '''14''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>2</sup>''' || '''237.835''' | |||
|- | |||
| Bi || 5 || 6<i>s</i><sup>2</sup> 6<i>p</i><sup>3</sup> || 105.037 | |||
|- | |||
| '''Bi_d''' || '''15''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>3</sup>''' || '''242.839''' | |||
|- | |||
| Po || 6 || 6<i>s</i><sup>2</sup> 6<i>p</i><sup>4</sup> || 159.707 | |||
|- | |||
| '''Po_d''' || '''16''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>4</sup>''' || '''264.565''' | |||
|- | |||
| '''At''' || '''7''' || '''6<i>s</i><sup>2</sup> 6<i>p</i><sup>5</sup>''' || '''161.43''' | |||
|- | |||
| '''Rn''' || '''8''' || '''6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup>''' || '''151.497''' | |||
|- | |||
| '''Fr_sv''' || '''9''' || '''6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 7<i>s</i><sup>1</sup>''' || '''214.54''' | |||
|- | |||
| '''Ra_sv''' || '''10''' || '''6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 7<i>s</i><sup>2</sup>''' || '''237.367''' | |||
|- | |||
| '''Ac''' || '''11''' || '''6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>1</sup> 7<i>s</i><sup>2</sup>''' || '''172.351''' | |||
|- | |||
| '''Th''' || '''12''' || '''5<i>f</i><sup>1</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>1</sup> 7<i>s</i><sup>2</sup>''' || '''247.306''' | |||
|- | |||
| Th_s || 10 || 5<i>f</i><sup>1</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>1</sup> 7<i>s</i><sup>2</sup> || 169.363 | |||
|- | |||
| '''Pa''' || '''13''' || '''5<i>f</i><sup>1</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup>''' || '''252.193''' | |||
|- | |||
| Pa_s || 11 || 5<i>f</i><sup>1</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup> || 193.466 | |||
|- | |||
| '''U''' || '''14''' || '''5<i>f</i><sup>2</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup>''' || '''252.502''' | |||
|- | |||
| U_s || 14 || 5<i>f</i><sup>2</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup> || 209.23 | |||
|- | |||
| '''Np''' || '''15''' || '''5<i>f</i><sup>3</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup>''' || '''254.26''' | |||
|- | |||
| Np_s || 15 || 5<i>f</i><sup>3</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup> || 207.713 | |||
|- | |||
| '''Pu''' || '''16''' || '''5<i>f</i><sup>4</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup>''' || '''254.353''' | |||
|- | |||
| Pu_s || 16 || 5<i>f</i><sup>4</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup> || 207.83 | |||
|- | |||
| '''Am''' || '''17''' || '''5<i>f</i><sup>5</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup>''' || '''255.875''' | |||
|- | |||
| '''Cm''' || '''18''' || '''5<i>f</i><sup>6</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup>''' || '''257.953''' | |||
|- | |||
| Cf || 20 || 5<i>f</i><sup>8</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup> || 414.614 | |||
|} | |||
====GW potentials==== | |||
:GW potentials are recommended for calculations involving unoccupied states, e.g., computing [[optical properties]] or using [[many-body perturbation theory]]. | |||
:{| class="wikitable sortable mw-collapsible mw-collapsed" | |||
| colspan="4" style="text-align:center"| List of LDA potentials | |||
|- | |||
! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] | |||
|- | |||
| '''H_GW''' || '''1''' || '''1<i>s</i><sup>1</sup>''' || '''300.0''' | |||
|- | |||
| H_h_GW || 1 || 1<i>s</i><sup>1</sup> || 700.0 | |||
|- | |||
| '''He_GW''' || '''2''' || '''1<i>s</i><sup>2</sup>''' || '''404.806''' | |||
|- | |||
| Li_AE_GW || 3 || 1<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup> || 433.253 | |||
|- | |||
| Li_GW || 1 || 2<i>s</i><sup>1</sup> || 112.417 | |||
|- | |||
| '''Li_sv_GW''' || '''3''' || '''1<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup>''' || '''433.253''' | |||
|- | |||
| Be_GW || 2 || 2<i>s</i><sup>1.9999</sup> 2<i>p</i><sup>0.001</sup> || 247.951 | |||
|- | |||
| '''Be_sv_GW''' || '''4''' || '''1<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup>''' || '''536.216''' | |||
|- | |||
| '''B_GW''' || '''3''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup>''' || '''318.762''' | |||
|- | |||
| B_GW_new || 3 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup> || 318.762 | |||
|- | |||
| '''C_GW''' || '''4''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup>''' || '''413.992''' | |||
|- | |||
| C_GW_new || 4 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup> || 433.894 | |||
|- | |||
| C_h_GW || 4 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup> || 742.464 | |||
|- | |||
| C_s_GW || 4 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup> || 304.668 | |||
|- | |||
| '''N_GW''' || '''5''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup>''' || '''420.681''' | |||
|- | |||
| N_GW_new || 5 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup> || 452.165 | |||
|- | |||
| N_h_GW || 5 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup> || 755.833 | |||
|- | |||
| N_s_GW || 5 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup> || 312.431 | |||
|- | |||
| '''O_GW''' || '''6''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup>''' || '''414.315''' | |||
|- | |||
| O_GW_new || 6 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup> || 466.114 | |||
|- | |||
| O_h_GW || 6 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup> || 765.442 | |||
|- | |||
| O_s_GW || 6 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup> || 334.366 | |||
|- | |||
| '''F_GW''' || '''7''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>5</sup>''' || '''487.335''' | |||
|- | |||
| F_GW_new || 7 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>5</sup> || 479.919 | |||
|- | |||
| F_h_GW || 7 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>5</sup> || 847.822 | |||
|- | |||
| '''Ne_GW''' || '''8''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup>''' || '''431.952''' | |||
|- | |||
| Ne_s_GW || 8 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> || 317.594 | |||
|- | |||
| '''Na_sv_GW''' || '''9''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> 3<i>p</i><sup>1</sup>''' || '''372.86''' | |||
|- | |||
| Mg_GW || 2 || 3<i>s</i><sup>2</sup> || 126.671 | |||
|- | |||
| Mg_pv_GW || 8 || 2<i>p</i><sup>6</sup> 3<i>s</i><sup>2</sup> || 403.538 | |||
|- | |||
| '''Mg_sv_GW''' || '''10''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> 3<i>d</i><sup>2</sup>''' || '''430.099''' | |||
|- | |||
| '''Al_GW''' || '''3''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>1</sup>''' || '''240.957''' | |||
|- | |||
| Al_sv_GW || 11 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> 3<i>s</i><sup>2</sup> 3<i>p</i><sup>1</sup> || 411.007 | |||
|- | |||
| '''Si_GW''' || '''4''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>2</sup>''' || '''245.704''' | |||
|- | |||
| Si_sv_GW || 12 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> 3<i>s</i><sup>2</sup> 3<i>p</i><sup>2</sup> || 546.548 | |||
|- | |||
| '''P_GW''' || '''5''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>3</sup>''' || '''255.155''' | |||
|- | |||
| '''S_GW''' || '''6''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>4</sup>''' || '''258.602''' | |||
|- | |||
| '''Cl_GW''' || '''7''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>5</sup>''' || '''262.25''' | |||
|- | |||
| '''Ar_GW''' || '''8''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup>''' || '''290.518''' | |||
|- | |||
| '''K_sv_GW''' || '''9''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>1</sup>''' || '''248.606''' | |||
|- | |||
| '''Ca_sv_GW''' || '''10''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>2</sup>''' || '''281.209''' | |||
|- | |||
| '''Sc_sv_GW''' || '''11''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>3</sup>''' || '''378.598''' | |||
|- | |||
| '''Ti_sv_GW''' || '''12''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>4</sup>''' || '''383.48''' | |||
|- | |||
| '''V_sv_GW''' || '''13''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>5</sup>''' || '''382.093''' | |||
|- | |||
| '''Cr_sv_GW''' || '''14''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>6</sup>''' || '''384.753''' | |||
|- | |||
| Mn_GW || 7 || 3<i>d</i><sup>6</sup> 4<i>s</i><sup>1</sup> || 278.537 | |||
|- | |||
| '''Mn_sv_GW''' || '''15''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>7</sup>''' || '''384.488''' | |||
|- | |||
| Fe_GW || 8 || 3<i>d</i><sup>7</sup> 4<i>s</i><sup>1</sup> || 321.044 | |||
|- | |||
| '''Fe_sv_GW''' || '''16''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>8</sup>''' || '''387.727''' | |||
|- | |||
| Co_GW || 9 || 3<i>d</i><sup>8</sup> 4<i>s</i><sup>1</sup> || 323.447 | |||
|- | |||
| '''Co_sv_GW''' || '''17''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>9</sup>''' || '''387.407''' | |||
|- | |||
| Ni_GW || 10 || 3<i>d</i><sup>9</sup> 4<i>s</i><sup>1</sup> || 357.352 | |||
|- | |||
| '''Ni_sv_GW''' || '''18''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup>''' || '''389.485''' | |||
|- | |||
| Cu_GW || 11 || 3<i>d</i><sup>10</sup> 4<i>s</i><sup>1</sup> || 417.032 | |||
|- | |||
| '''Cu_sv_GW''' || '''19''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>1</sup>''' || '''466.991''' | |||
|- | |||
| Zn_GW || 12 || 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> || 328.312 | |||
|- | |||
| '''Zn_sv_GW''' || '''20''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup>''' || '''401.745''' | |||
|- | |||
| Ga_GW || 3 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup> || 134.8 | |||
|- | |||
| '''Ga_d_GW''' || '''13''' || '''3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup>''' || '''404.723''' | |||
|- | |||
| Ga_sv_GW || 21 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup> || 404.723 | |||
|- | |||
| Ge_GW || 4 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>2</sup> || 173.969 | |||
|- | |||
| '''Ge_d_GW''' || '''14''' || '''3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>2</sup>''' || '''375.614''' | |||
|- | |||
| Ge_sv_GW || 22 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>2</sup> || 410.604 | |||
|- | |||
| '''As_GW''' || '''5''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>3</sup>''' || '''208.87''' | |||
|- | |||
| As_sv_GW || 23 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>3</sup> || 415.514 | |||
|- | |||
| '''Se_GW''' || '''6''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>4</sup>''' || '''211.602''' | |||
|- | |||
| Se_sv_GW || 24 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>4</sup> || 469.258 | |||
|- | |||
| '''Br_GW''' || '''7''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>5</sup>''' || '''216.224''' | |||
|- | |||
| Br_sv_GW || 25 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>5</sup> || 475.88 | |||
|- | |||
| '''Kr_GW''' || '''8''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup>''' || '''252.563''' | |||
|- | |||
| '''Rb_sv_GW''' || '''9''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>1</sup>''' || '''220.92''' | |||
|- | |||
| '''Sr_sv_GW''' || '''10''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>2</sup>''' || '''224.532''' | |||
|- | |||
| '''Y_sv_GW''' || '''11''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>3</sup>''' || '''339.94''' | |||
|- | |||
| '''Zr_sv_GW''' || '''12''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>4</sup>''' || '''346.437''' | |||
|- | |||
| '''Nb_sv_GW''' || '''13''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>5</sup>''' || '''353.857''' | |||
|- | |||
| '''Mo_sv_GW''' || '''14''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>6</sup>''' || '''344.65''' | |||
|- | |||
| '''Tc_sv_GW''' || '''15''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>7</sup>''' || '''350.798''' | |||
|- | |||
| '''Ru_sv_GW''' || '''16''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>8</sup>''' || '''347.881''' | |||
|- | |||
| Rh_GW || 9 || 4<i>d</i><sup>8</sup> 5<i>s</i><sup>1</sup> || 247.321 | |||
|- | |||
| '''Rh_sv_GW''' || '''17''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>9</sup>''' || '''350.989''' | |||
|- | |||
| Pd_GW || 10 || 4<i>d</i><sup>9</sup> 5<i>s</i><sup>1</sup> || 250.832 | |||
|- | |||
| '''Pd_sv_GW''' || '''18''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup>''' || '''355.88''' | |||
|- | |||
| Ag_GW || 11 || 4<i>d</i><sup>10</sup> 5<i>s</i><sup>1</sup> || 249.752 | |||
|- | |||
| '''Ag_sv_GW''' || '''19''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>11</sup>''' || '''354.226''' | |||
|- | |||
| Cd_GW || 12 || 4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> || 253.99 | |||
|- | |||
| '''Cd_sv_GW''' || '''20''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup>''' || '''361.653''' | |||
|- | |||
| '''In_d_GW''' || '''13''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>1</sup>''' || '''278.582''' | |||
|- | |||
| In_sv_GW || 21 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>1</sup> || 366.636 | |||
|- | |||
| '''Sn_d_GW''' || '''14''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>2</sup>''' || '''260.086''' | |||
|- | |||
| Sn_sv_GW || 22 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>2</sup> || 368.704 | |||
|- | |||
| Sb_GW || 5 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>3</sup> || 172.301 | |||
|- | |||
| '''Sb_d_GW''' || '''15''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>3</sup>''' || '''263.147''' | |||
|- | |||
| Sb_sv_GW || 23 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>3</sup> || 372.498 | |||
|- | |||
| '''Te_GW''' || '''6''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>4</sup>''' || '''175.144''' | |||
|- | |||
| Te_sv_GW || 24 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>4</sup> || 376.686 | |||
|- | |||
| '''I_GW''' || '''7''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>5</sup>''' || '''175.712''' | |||
|- | |||
| I_sv_GW || 25 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>5</sup> || 381.757 | |||
|- | |||
| '''Xe_GW''' || '''8''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup>''' || '''179.528''' | |||
|- | |||
| Xe_sv_GW || 26 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> || 400.581 | |||
|- | |||
| '''Cs_sv_GW''' || '''9''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup>''' || '''198.012''' | |||
|- | |||
| '''Ba_sv_GW''' || '''10''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>2</sup>''' || '''237.484''' | |||
|- | |||
| '''La_GW''' || '''11''' || '''4<i>f</i><sup>0.2</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.8</sup> 6<i>s</i><sup>2</sup>''' || '''313.728''' | |||
|- | |||
| '''Ce_GW''' || '''12''' || '''4<i>f</i><sup>1</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''304.649''' | |||
|- | |||
| '''Hf_sv_GW''' || '''12''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>4</sup>''' || '''308.829''' | |||
|- | |||
| '''Ta_sv_GW''' || '''13''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>5</sup>''' || '''285.798''' | |||
|- | |||
| '''W_sv_GW''' || '''14''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>6</sup>''' || '''316.943''' | |||
|- | |||
| '''Re_sv_GW''' || '''15''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>7</sup>''' || '''316.85''' | |||
|- | |||
| '''Os_sv_GW''' || '''16''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>8</sup>''' || '''319.628''' | |||
|- | |||
| '''Ir_sv_GW''' || '''17''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>9</sup>''' || '''319.708''' | |||
|- | |||
| Pt_GW || 10 || 5<i>d</i><sup>9</sup> 6<i>s</i><sup>1</sup> || 248.657 | |||
|- | |||
| '''Pt_sv_GW''' || '''18''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>10</sup>''' || '''323.536''' | |||
|- | |||
| Au_GW || 11 || 5<i>d</i><sup>10</sup> 6<i>s</i><sup>1</sup> || 248.263 | |||
|- | |||
| '''Au_sv_GW''' || '''19''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>11</sup>''' || '''306.52''' | |||
|- | |||
| '''Hg_sv_GW''' || '''20''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup>''' || '''311.949''' | |||
|- | |||
| '''Tl_d_GW''' || '''15''' || '''5<i>s</i><sup>2</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>1</sup>''' || '''237.001''' | |||
|- | |||
| Tl_sv_GW || 21 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>1</sup> || 316.502 | |||
|- | |||
| '''Pb_d_GW''' || '''16''' || '''5<i>s</i><sup>2</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>2</sup>''' || '''237.793''' | |||
|- | |||
| Pb_sv_GW || 22 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>2</sup> || 317.138 | |||
|- | |||
| Bi_GW || 5 || 6<i>s</i><sup>2</sup> 6<i>p</i><sup>3</sup> || 146.628 | |||
|- | |||
| '''Bi_d_GW''' || '''17''' || '''5<i>s</i><sup>2</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>3</sup>''' || '''261.89''' | |||
|- | |||
| Bi_sv_GW || 23 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>3</sup> || 323.502 | |||
|- | |||
| '''Po_d_GW''' || '''18''' || '''5<i>s</i><sup>2</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>4</sup>''' || '''267.666''' | |||
|- | |||
| Po_sv_GW || 24 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>4</sup> || 326.653 | |||
|- | |||
| '''At_d_GW''' || '''17''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>5</sup>''' || '''266.303''' | |||
|- | |||
| At_sv_GW || 25 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>5</sup> || 328.597 | |||
|- | |||
| '''Rn_d_GW''' || '''18''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup>''' || '''267.397''' | |||
|- | |||
| Rn_sv_GW || 26 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> || 329.841 | |||
|} | |||
:{| class="wikitable sortable mw-collapsible mw-collapsed" | |||
| colspan="4" style="text-align:center"| List of PBE potentials | |||
|- | |||
! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] | |||
|- | |||
| '''H_GW''' || '''1''' || '''1<i>s</i><sup>1</sup>''' || '''300.0''' | |||
|- | |||
| H_GW_new || 1 || 1<i>s</i><sup>1</sup> || 536.615 | |||
|- | |||
| H_h_GW || 1 || 1<i>s</i><sup>1</sup> || 700.0 | |||
|- | |||
| '''He_GW''' || '''2''' || '''1<i>s</i><sup>2</sup>''' || '''405.78''' | |||
|- | |||
| Li_AE_GW || 3 || 1<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup> || 433.699 | |||
|- | |||
| Li_GW || 1 || 2<i>s</i><sup>1</sup> || 112.104 | |||
|- | |||
| '''Li_sv_GW''' || '''3''' || '''1<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup>''' || '''433.699''' | |||
|- | |||
| Be_GW || 2 || 2<i>s</i><sup>1.9999</sup> 2<i>p</i><sup>0.001</sup> || 247.543 | |||
|- | |||
| '''Be_sv_GW''' || '''4''' || '''1<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup>''' || '''537.454''' | |||
|- | |||
| '''B_GW''' || '''3''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup>''' || '''318.614''' | |||
|- | |||
| B_GW_new || 3 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup> || 318.614 | |||
|- | |||
| B_h_GW || 3 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup> || 731.373 | |||
|- | |||
| '''C_GW''' || '''4''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup>''' || '''413.992''' | |||
|- | |||
| C_GW_new || 4 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup> || 433.983 | |||
|- | |||
| C_h_GW || 4 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup> || 741.689 | |||
|- | |||
| C_s_GW || 4 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup> || 304.843 | |||
|- | |||
| '''N_GW''' || '''5''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup>''' || '''420.902''' | |||
|- | |||
| N_GW_new || 5 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup> || 452.633 | |||
|- | |||
| N_h_GW || 5 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup> || 755.582 | |||
|- | |||
| N_s_GW || 5 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup> || 312.986 | |||
|- | |||
| '''O_GW''' || '''6''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup>''' || '''414.635''' | |||
|- | |||
| O_GW_new || 6 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup> || 466.797 | |||
|- | |||
| O_h_GW || 6 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup> || 765.519 | |||
|- | |||
| O_s_GW || 6 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup> || 334.664 | |||
|- | |||
| '''F_GW''' || '''7''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>5</sup>''' || '''487.698''' | |||
|- | |||
| F_GW_new || 7 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>5</sup> || 480.281 | |||
|- | |||
| F_h_GW || 7 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>5</sup> || 848.626 | |||
|- | |||
| '''Ne_GW''' || '''8''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup>''' || '''432.275''' | |||
|- | |||
| Ne_s_GW || 8 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> || 318.26 | |||
|- | |||
| '''Na_sv_GW''' || '''9''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> 3<i>p</i><sup>1</sup>''' || '''372.853''' | |||
|- | |||
| Mg_GW || 2 || 3<i>s</i><sup>2</sup> || 126.143 | |||
|- | |||
| Mg_pv_GW || 8 || 2<i>p</i><sup>6</sup> 3<i>s</i><sup>2</sup> || 403.929 | |||
|- | |||
| '''Mg_sv_GW''' || '''10''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> 3<i>d</i><sup>2</sup>''' || '''429.893''' | |||
|- | |||
| '''Al_GW''' || '''3''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>1</sup>''' || '''240.3''' | |||
|- | |||
| Al_sv_GW || 11 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> 3<i>s</i><sup>2</sup> 3<i>p</i><sup>1</sup> || 411.109 | |||
|- | |||
| '''Si_GW''' || '''4''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>2</sup>''' || '''245.345''' | |||
|- | |||
| Si_sv_GW || 12 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> 3<i>s</i><sup>2</sup> 3<i>p</i><sup>2</sup> || 547.578 | |||
|- | |||
| '''P_GW''' || '''5''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>3</sup>''' || '''255.04''' | |||
|- | |||
| '''S_GW''' || '''6''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>4</sup>''' || '''258.689''' | |||
|- | |||
| '''Cl_GW''' || '''7''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>5</sup>''' || '''262.472''' | |||
|- | |||
| '''Ar_GW''' || '''8''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup>''' || '''290.599''' | |||
|- | |||
| '''K_sv_GW''' || '''9''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>1</sup>''' || '''248.998''' | |||
|- | |||
| '''Ca_sv_GW''' || '''10''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>2</sup>''' || '''281.43''' | |||
|- | |||
| '''Sc_sv_GW''' || '''11''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>3</sup>''' || '''378.961''' | |||
|- | |||
| '''Ti_sv_GW''' || '''12''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>4</sup>''' || '''383.774''' | |||
|- | |||
| '''V_sv_GW''' || '''13''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>5</sup>''' || '''382.321''' | |||
|- | |||
| '''Cr_sv_GW''' || '''14''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>6</sup>''' || '''384.932''' | |||
|- | |||
| Mn_GW || 7 || 3<i>d</i><sup>6</sup> 4<i>s</i><sup>1</sup> || 278.466 | |||
|- | |||
| '''Mn_sv_GW''' || '''15''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>7</sup>''' || '''384.627''' | |||
|- | |||
| Fe_GW || 8 || 3<i>d</i><sup>7</sup> 4<i>s</i><sup>1</sup> || 321.007 | |||
|- | |||
| '''Fe_sv_GW''' || '''16''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>8</sup>''' || '''387.837''' | |||
|- | |||
| Co_GW || 9 || 3<i>d</i><sup>8</sup> 4<i>s</i><sup>1</sup> || 323.4 | |||
|- | |||
| '''Co_sv_GW''' || '''17''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>9</sup>''' || '''387.491''' | |||
|- | |||
| Ni_GW || 10 || 3<i>d</i><sup>9</sup> 4<i>s</i><sup>1</sup> || 357.323 | |||
|- | |||
| '''Ni_sv_GW''' || '''18''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup>''' || '''389.645''' | |||
|- | |||
| Cu_GW || 11 || 3<i>d</i><sup>10</sup> 4<i>s</i><sup>1</sup> || 417.039 | |||
|- | |||
| '''Cu_sv_GW''' || '''19''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>1</sup>''' || '''467.331''' | |||
|- | |||
| Zn_GW || 12 || 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> || 328.191 | |||
|- | |||
| '''Zn_sv_GW''' || '''20''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup>''' || '''401.665''' | |||
|- | |||
| Ga_GW || 3 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup> || 134.678 | |||
|- | |||
| '''Ga_d_GW''' || '''13''' || '''3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup>''' || '''404.602''' | |||
|- | |||
| Ga_sv_GW || 21 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup> || 404.602 | |||
|- | |||
| Ge_GW || 4 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>2</sup> || 173.807 | |||
|- | |||
| '''Ge_d_GW''' || '''14''' || '''3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>2</sup>''' || '''375.434''' | |||
|- | |||
| Ge_sv_GW || 22 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>2</sup> || 410.425 | |||
|- | |||
| '''As_GW''' || '''5''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>3</sup>''' || '''208.702''' | |||
|- | |||
| As_sv_GW || 23 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>3</sup> || 415.313 | |||
|- | |||
| '''Se_GW''' || '''6''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>4</sup>''' || '''211.555''' | |||
|- | |||
| Se_sv_GW || 24 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>4</sup> || 469.344 | |||
|- | |||
| '''Br_GW''' || '''7''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>5</sup>''' || '''216.285''' | |||
|- | |||
| Br_sv_GW || 25 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>5</sup> || 475.692 | |||
|- | |||
| '''Kr_GW''' || '''8''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup>''' || '''252.232''' | |||
|- | |||
| '''Rb_sv_GW''' || '''9''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>1</sup>''' || '''221.197''' | |||
|- | |||
| '''Sr_sv_GW''' || '''10''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>2</sup>''' || '''224.817''' | |||
|- | |||
| '''Y_sv_GW''' || '''11''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>3</sup>''' || '''339.758''' | |||
|- | |||
| '''Zr_sv_GW''' || '''12''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>4</sup>''' || '''346.364''' | |||
|- | |||
| '''Nb_sv_GW''' || '''13''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>5</sup>''' || '''353.872''' | |||
|- | |||
| '''Mo_sv_GW''' || '''14''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>6</sup>''' || '''344.914''' | |||
|- | |||
| '''Tc_sv_GW''' || '''15''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>7</sup>''' || '''351.044''' | |||
|- | |||
| '''Ru_sv_GW''' || '''16''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>8</sup>''' || '''348.106''' | |||
|- | |||
| Rh_GW || 9 || 4<i>d</i><sup>8</sup> 5<i>s</i><sup>1</sup> || 247.408 | |||
|- | |||
| '''Rh_sv_GW''' || '''17''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>9</sup>''' || '''351.206''' | |||
|- | |||
| Pd_GW || 10 || 4<i>d</i><sup>9</sup> 5<i>s</i><sup>1</sup> || 250.925 | |||
|- | |||
| '''Pd_sv_GW''' || '''18''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup>''' || '''356.093''' | |||
|- | |||
| Ag_GW || 11 || 4<i>d</i><sup>10</sup> 5<i>s</i><sup>1</sup> || 249.844 | |||
|- | |||
| '''Ag_sv_GW''' || '''19''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>11</sup>''' || '''354.43''' | |||
|- | |||
| Cd_GW || 12 || 4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> || 254.045 | |||
|- | |||
| '''Cd_sv_GW''' || '''20''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup>''' || '''361.806''' | |||
|- | |||
| '''In_d_GW''' || '''13''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>1</sup>''' || '''278.624''' | |||
|- | |||
| In_sv_GW || 21 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>1</sup> || 366.771 | |||
|- | |||
| '''Sn_d_GW''' || '''14''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>2</sup>''' || '''260.066''' | |||
|- | |||
| Sn_sv_GW || 22 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>2</sup> || 368.778 | |||
|- | |||
| Sb_GW || 5 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>3</sup> || 172.069 | |||
|- | |||
| '''Sb_d_GW''' || '''15''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>3</sup>''' || '''263.1''' | |||
|- | |||
| Sb_sv_GW || 23 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>3</sup> || 372.491 | |||
|- | |||
| '''Te_GW''' || '''6''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>4</sup>''' || '''174.982''' | |||
|- | |||
| Te_sv_GW || 24 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>4</sup> || 376.618 | |||
|- | |||
| '''I_GW''' || '''7''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>5</sup>''' || '''175.647''' | |||
|- | |||
| I_sv_GW || 25 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>5</sup> || 381.674 | |||
|- | |||
| '''Xe_GW''' || '''8''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup>''' || '''179.547''' | |||
|- | |||
| Xe_sv_GW || 26 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> || 400.476 | |||
|- | |||
| '''Cs_sv_GW''' || '''9''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup>''' || '''198.101''' | |||
|- | |||
| '''Ba_sv_GW''' || '''10''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>1</sup>''' || '''267.02''' | |||
|- | |||
| '''La_GW''' || '''11''' || '''4<i>f</i><sup>0.2</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.8</sup> 6<i>s</i><sup>2</sup>''' || '''313.688''' | |||
|- | |||
| '''Ce_GW''' || '''12''' || '''4<i>f</i><sup>1</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''304.625''' | |||
|- | |||
| '''Hf_sv_GW''' || '''12''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>4</sup>''' || '''309.037''' | |||
|- | |||
| '''Ta_sv_GW''' || '''13''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>5</sup>''' || '''286.008''' | |||
|- | |||
| '''W_sv_GW''' || '''14''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>6</sup>''' || '''317.132''' | |||
|- | |||
| '''Re_sv_GW''' || '''15''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>7</sup>''' || '''317.012''' | |||
|- | |||
| '''Os_sv_GW''' || '''16''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>8</sup>''' || '''319.773''' | |||
|- | |||
| '''Ir_sv_GW''' || '''17''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>9</sup>''' || '''319.843''' | |||
|- | |||
| Pt_GW || 10 || 5<i>d</i><sup>9</sup> 6<i>s</i><sup>1</sup> || 248.716 | |||
|- | |||
| '''Pt_sv_GW''' || '''18''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>10</sup>''' || '''323.669''' | |||
|- | |||
| Au_GW || 11 || 5<i>d</i><sup>10</sup> 6<i>s</i><sup>1</sup> || 248.344 | |||
|- | |||
| '''Au_sv_GW''' || '''19''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>11</sup>''' || '''306.658''' | |||
|- | |||
| '''Hg_sv_GW''' || '''20''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup>''' || '''312.028''' | |||
|- | |||
| '''Tl_d_GW''' || '''15''' || '''5<i>s</i><sup>2</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>1</sup>''' || '''237.053''' | |||
|- | |||
| Tl_sv_GW || 21 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>1</sup> || 316.583 | |||
|- | |||
| '''Pb_d_GW''' || '''16''' || '''5<i>s</i><sup>2</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>2</sup>''' || '''237.809''' | |||
|- | |||
| Pb_sv_GW || 22 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>2</sup> || 317.193 | |||
|- | |||
| Bi_GW || 5 || 6<i>s</i><sup>2</sup> 6<i>p</i><sup>3</sup> || 146.53 | |||
|- | |||
| '''Bi_d_GW''' || '''17''' || '''5<i>s</i><sup>2</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>3</sup>''' || '''261.876''' | |||
|- | |||
| Bi_sv_GW || 23 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>3</sup> || 323.513 | |||
|- | |||
| '''Po_d_GW''' || '''18''' || '''5<i>s</i><sup>2</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>4</sup>''' || '''267.847''' | |||
|- | |||
| Po_sv_GW || 24 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>4</sup> || 326.618 | |||
|- | |||
| '''At_d_GW''' || '''17''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>5</sup>''' || '''266.251''' | |||
|- | |||
| At_sv_GW || 25 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>5</sup> || 328.529 | |||
|- | |||
| '''Rn_d_GW''' || '''18''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup>''' || '''267.347''' | |||
|- | |||
| Rn_sv_GW || 26 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> || 329.758 | |||
|} | |||
===potpaw.54=== | ===potpaw.54=== | ||
LDA and PBE PAW datasets version 54, including the GW variety (original release 2015-09-04). | LDA and PBE PAW datasets version 54, including the GW variety (original release 2015-09-04). | ||
When read by VASP these files yield identical results as the files distributed before. The POTCAR files, however, differ from previous versions: | When read by VASP these files yield identical results as the files distributed before. The POTCAR files, however, differ from previous versions: | ||
#the TITLE string is set to the directory in which the POTCAR file reside for: O_GW_new, Ge_GW, G_GW_new, Cd_GW, Br_GW, B_GW. | #the TITLE string is set to the directory in which the POTCAR file reside for: O_GW_new, Ge_GW, G_GW_new, Cd_GW, Br_GW, B_GW. | ||
#HASH key added to all POTCAR files. | #HASH key added to all POTCAR files. | ||
==== | |||
: | ====Standard potentials==== | ||
: | :{| class="wikitable sortable mw-collapsible mw-collapsed" | ||
==== | | colspan="4" style="text-align:center"| List of LDA potentials | ||
: | |- | ||
: | ! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] | ||
|- | |||
| '''H''' || '''1''' || '''1<i>s</i><sup>1</sup>''' || '''250.0''' | |||
|- | |||
| H.25 || 0.25 || 1<i>s</i><sup>0.25</sup> || 250.0 | |||
|- | |||
| H.33 || 0.33 || 1<i>s</i><sup>0.33</sup> || 250.0 | |||
|- | |||
| H.42 || 0.42 || 1<i>s</i><sup>0.42</sup> || 250.0 | |||
|- | |||
| H.5 || 0.5 || 1<i>s</i><sup>0.5</sup> || 250.0 | |||
|- | |||
| H.58 || 0.58 || 1<i>s</i><sup>0.58</sup> || 250.0 | |||
|- | |||
| H.66 || 0.66 || 1<i>s</i><sup>0.66</sup> || 250.0 | |||
|- | |||
| H.75 || 0.75 || 1<i>s</i><sup>0.75</sup> || 250.0 | |||
|- | |||
| H1.25 || 1.25 || 1<i>s</i><sup>1.25</sup> || 250.0 | |||
|- | |||
| H1.33 || 1.33 || 1<i>s</i><sup>1.33</sup> || 250.0 | |||
|- | |||
| H1.5 || 1.5 || 1<i>s</i><sup>1.5</sup> || 250.0 | |||
|- | |||
| H1.66 || 1.66 || 1<i>s</i><sup>1.66</sup> || 250.0 | |||
|- | |||
| H1.75 || 1.75 || 1<i>s</i><sup>1.75</sup> || 250.0 | |||
|- | |||
| H_AE || 1 || || 1000.0 | |||
|- | |||
| H_h || 1 || 1<i>s</i><sup>1</sup> || 700.0 | |||
|- | |||
| H_s || 1 || 1<i>s</i><sup>1</sup> || 200.0 | |||
|- | |||
| '''He''' || '''2''' || '''1<i>s</i><sup>2</sup>''' || '''477.779''' | |||
|- | |||
| Li || 1 || 2<i>s</i><sup>1</sup> || 140.0 | |||
|- | |||
| '''Li_sv''' || '''3''' || '''1<i>s</i><sup>2</sup> 2<i>s</i><sup>1</sup>''' || '''498.387''' | |||
|- | |||
| '''Be''' || '''2''' || '''2<i>s</i><sup>1.9999</sup> 2<i>p</i><sup>0.001</sup>''' || '''247.951''' | |||
|- | |||
| Be_sv || 4 || 1<i>s</i><sup>2</sup> 2<i>s</i><sup>1.9999</sup> 2<i>p</i><sup>0.001</sup> || 308.45 | |||
|- | |||
| '''B''' || '''3''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup>''' || '''318.762''' | |||
|- | |||
| B_h || 3 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup> || 700.0 | |||
|- | |||
| B_s || 3 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup> || 269.251 | |||
|- | |||
| '''C''' || '''4''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup>''' || '''400.0''' | |||
|- | |||
| C_h || 4 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup> || 700.0 | |||
|- | |||
| C_s || 4 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup> || 273.704 | |||
|- | |||
| '''N''' || '''5''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup>''' || '''400.0''' | |||
|- | |||
| N_h || 5 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup> || 700.0 | |||
|- | |||
| N_s || 5 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup> || 279.424 | |||
|- | |||
| '''O''' || '''6''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup>''' || '''400.0''' | |||
|- | |||
| O_h || 6 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup> || 700.0 | |||
|- | |||
| O_s || 6 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup> || 282.604 | |||
|- | |||
| '''F''' || '''7''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>5</sup>''' || '''400.0''' | |||
|- | |||
| F_h || 7 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>5</sup> || 772.351 | |||
|- | |||
| F_s || 7 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>5</sup> || 289.647 | |||
|- | |||
| '''Ne''' || '''8''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup>''' || '''343.403''' | |||
|- | |||
| Na || 1 || 3<i>s</i><sup>1</sup> || 101.956 | |||
|- | |||
| '''Na_pv''' || '''7''' || '''2<i>p</i><sup>6</sup> 3<i>s</i><sup>1</sup>''' || '''259.494''' | |||
|- | |||
| Na_sv || 9 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> 3<i>s</i><sup>1</sup> || 644.874 | |||
|- | |||
| '''Mg''' || '''2''' || '''3<i>s</i><sup>1.999</sup> 3<i>p</i><sup>0.001</sup>''' || '''200.0''' | |||
|- | |||
| Mg_pv || 8 || 2<i>p</i><sup>6</sup> 3<i>s</i><sup>2</sup> || 403.538 | |||
|- | |||
| Mg_sv || 10 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> 3<i>s</i><sup>2</sup> || 473.54 | |||
|- | |||
| '''Al''' || '''3''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>1</sup>''' || '''240.957''' | |||
|- | |||
| '''Si''' || '''4''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>2</sup>''' || '''245.704''' | |||
|- | |||
| '''P''' || '''5''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>3</sup>''' || '''255.155''' | |||
|- | |||
| P_h || 5 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>3</sup> || 390.903 | |||
|- | |||
| '''S''' || '''6''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>4</sup>''' || '''258.602''' | |||
|- | |||
| S_h || 6 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>4</sup> || 402.84 | |||
|- | |||
| '''Cl''' || '''7''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>5</sup>''' || '''262.25''' | |||
|- | |||
| Cl_h || 7 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>5</sup> || 409.272 | |||
|- | |||
| '''Ar''' || '''8''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup>''' || '''266.101''' | |||
|- | |||
| K_pv || 7 || 3<i>p</i><sup>6</sup> 4<i>s</i><sup>1</sup> || 116.596 | |||
|- | |||
| '''K_sv''' || '''9''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 4<i>s</i><sup>1</sup>''' || '''259.279''' | |||
|- | |||
| Ca_pv || 8 || 3<i>p</i><sup>6</sup> 4<i>s</i><sup>2</sup> || 119.552 | |||
|- | |||
| '''Ca_sv''' || '''10''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 4<i>s</i><sup>2</sup>''' || '''266.727''' | |||
|- | |||
| Sc || 3 || 3<i>d</i><sup>2</sup> 4<i>s</i><sup>1</sup> || 155.006 | |||
|- | |||
| '''Sc_sv''' || '''11''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>2</sup> 4<i>s</i><sup>1</sup>''' || '''222.7''' | |||
|- | |||
| Ti || 4 || 3<i>d</i><sup>3</sup> 4<i>s</i><sup>1</sup> || 178.52 | |||
|- | |||
| Ti_pv || 10 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>3</sup> 4<i>s</i><sup>1</sup> || 222.435 | |||
|- | |||
| '''Ti_sv''' || '''12''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>3</sup> 4<i>s</i><sup>1</sup>''' || '''274.719''' | |||
|- | |||
| V || 5 || 3<i>d</i><sup>4</sup> 4<i>s</i><sup>1</sup> || 192.706 | |||
|- | |||
| V_pv || 11 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>4</sup> 4<i>s</i><sup>1</sup> || 263.722 | |||
|- | |||
| '''V_sv''' || '''13''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>4</sup> 4<i>s</i><sup>1</sup>''' || '''263.722''' | |||
|- | |||
| Cr || 6 || 3<i>d</i><sup>5</sup> 4<i>s</i><sup>1</sup> || 227.202 | |||
|- | |||
| '''Cr_pv''' || '''12''' || '''3<i>p</i><sup>6</sup> 3<i>d</i><sup>5</sup> 4<i>s</i><sup>1</sup>''' || '''265.753''' | |||
|- | |||
| Cr_sv || 14 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>5</sup> 4<i>s</i><sup>1</sup> || 395.443 | |||
|- | |||
| Mn || 7 || 3<i>d</i><sup>6</sup> 4<i>s</i><sup>1</sup> || 269.944 | |||
|- | |||
| '''Mn_pv''' || '''13''' || '''3<i>p</i><sup>6</sup> 3<i>d</i><sup>6</sup> 4<i>s</i><sup>1</sup>''' || '''269.944''' | |||
|- | |||
| Mn_sv || 15 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>6</sup> 4<i>s</i><sup>1</sup> || 387.112 | |||
|- | |||
| '''Fe''' || '''8''' || '''3<i>d</i><sup>7</sup> 4<i>s</i><sup>1</sup>''' || '''267.969''' | |||
|- | |||
| Fe_pv || 14 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>7</sup> 4<i>s</i><sup>1</sup> || 293.303 | |||
|- | |||
| Fe_sv || 16 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>7</sup> 4<i>s</i><sup>1</sup> || 390.513 | |||
|- | |||
| '''Co''' || '''9''' || '''3<i>d</i><sup>8</sup> 4<i>s</i><sup>1</sup>''' || '''268.056''' | |||
|- | |||
| Co_pv || 15 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>8</sup> 4<i>s</i><sup>1</sup> || 270.871 | |||
|- | |||
| Co_sv || 17 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>8</sup> 4<i>s</i><sup>1</sup> || 390.343 | |||
|- | |||
| '''Ni''' || '''10''' || '''3<i>d</i><sup>9</sup> 4<i>s</i><sup>1</sup>''' || '''269.618''' | |||
|- | |||
| Ni_pv || 16 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>9</sup> 4<i>s</i><sup>1</sup> || 367.726 | |||
|- | |||
| '''Cu''' || '''11''' || '''3<i>d</i><sup>10</sup> 4<i>s</i><sup>1</sup>''' || '''295.521''' | |||
|- | |||
| Cu_pv || 17 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>1</sup> || 368.406 | |||
|- | |||
| '''Zn''' || '''12''' || '''3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup>''' || '''276.847''' | |||
|- | |||
| Ga || 3 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup> || 134.8 | |||
|- | |||
| '''Ga_d''' || '''13''' || '''3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup>''' || '''282.829''' | |||
|- | |||
| Ga_h || 13 || 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup> || 404.723 | |||
|- | |||
| Ge || 4 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>2</sup> || 173.969 | |||
|- | |||
| '''Ge_d''' || '''14''' || '''3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>2</sup>''' || '''310.448''' | |||
|- | |||
| Ge_h || 14 || 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>2</sup> || 410.604 | |||
|- | |||
| '''As''' || '''5''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>3</sup>''' || '''208.87''' | |||
|- | |||
| As_d || 15 || 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>3</sup> || 288.762 | |||
|- | |||
| '''Se''' || '''6''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>4</sup>''' || '''211.602''' | |||
|- | |||
| '''Br''' || '''7''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>5</sup>''' || '''216.224''' | |||
|- | |||
| '''Kr''' || '''8''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup>''' || '''185.392''' | |||
|- | |||
| Rb_pv || 7 || 4<i>p</i><sup>6</sup> 4<i>d</i><sup>0.001</sup> 5<i>s</i><sup>0.999</sup> || 122.21 | |||
|- | |||
| '''Rb_sv''' || '''9''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>0.001</sup> 5<i>s</i><sup>0.999</sup>''' || '''220.215''' | |||
|- | |||
| '''Sr_sv''' || '''10''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>0.001</sup> 5<i>s</i><sup>1.999</sup>''' || '''226.327''' | |||
|- | |||
| '''Y_sv''' || '''11''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>2</sup> 5<i>s</i><sup>1</sup>''' || '''202.554''' | |||
|- | |||
| '''Zr_sv''' || '''12''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>3</sup> 5<i>s</i><sup>1</sup>''' || '''230.037''' | |||
|- | |||
| Nb_pv || 11 || 4<i>p</i><sup>6</sup> 4<i>d</i><sup>4</sup> 5<i>s</i><sup>1</sup> || 207.263 | |||
|- | |||
| '''Nb_sv''' || '''13''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>4</sup> 5<i>s</i><sup>1</sup>''' || '''293.304''' | |||
|- | |||
| Mo || 6 || 4<i>d</i><sup>5</sup> 5<i>s</i><sup>1</sup> || 224.535 | |||
|- | |||
| Mo_pv || 12 || 4<i>p</i><sup>6</sup> 4<i>d</i><sup>5</sup> 5<i>s</i><sup>1</sup> || 224.535 | |||
|- | |||
| '''Mo_sv''' || '''14''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>5</sup> 5<i>s</i><sup>1</sup>''' || '''236.514''' | |||
|- | |||
| Tc || 7 || 4<i>d</i><sup>6</sup> 5<i>s</i><sup>1</sup> || 228.636 | |||
|- | |||
| '''Tc_pv''' || '''13''' || '''4<i>p</i><sup>6</sup> 4<i>d</i><sup>6</sup> 5<i>s</i><sup>1</sup>''' || '''263.345''' | |||
|- | |||
| Tc_sv || 15 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>6</sup> 5<i>s</i><sup>1</sup> || 318.479 | |||
|- | |||
| Ru || 8 || 4<i>d</i><sup>7</sup> 5<i>s</i><sup>1</sup> || 213.221 | |||
|- | |||
| '''Ru_pv''' || '''14''' || '''4<i>p</i><sup>6</sup> 4<i>d</i><sup>7</sup> 5<i>s</i><sup>1</sup>''' || '''239.907''' | |||
|- | |||
| Ru_sv || 16 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>7</sup> 5<i>s</i><sup>1</sup> || 318.687 | |||
|- | |||
| Rh || 9 || 4<i>d</i><sup>8</sup> 5<i>s</i><sup>1</sup> || 228.926 | |||
|- | |||
| '''Rh_pv''' || '''15''' || '''4<i>p</i><sup>6</sup> 4<i>d</i><sup>8</sup> 5<i>s</i><sup>1</sup>''' || '''247.321''' | |||
|- | |||
| '''Pd''' || '''10''' || '''4<i>d</i><sup>9</sup> 5<i>s</i><sup>1</sup>''' || '''250.832''' | |||
|- | |||
| Pd_pv || 16 || 4<i>p</i><sup>6</sup> 4<i>d</i><sup>9</sup> 5<i>s</i><sup>1</sup> || 250.832 | |||
|- | |||
| '''Ag''' || '''11''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>1</sup>''' || '''249.752''' | |||
|- | |||
| Ag_pv || 17 || 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup> 5<i>s</i><sup>1</sup> || 297.68 | |||
|- | |||
| '''Cd''' || '''12''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup>''' || '''274.265''' | |||
|- | |||
| In || 3 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>1</sup> || 96.062 | |||
|- | |||
| '''In_d''' || '''13''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>1</sup>''' || '''239.196''' | |||
|- | |||
| Sn || 4 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>2</sup> || 103.318 | |||
|- | |||
| '''Sn_d''' || '''14''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>2</sup>''' || '''241.107''' | |||
|- | |||
| '''Sb''' || '''5''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>3</sup>''' || '''172.301''' | |||
|- | |||
| '''Te''' || '''6''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>4</sup>''' || '''175.144''' | |||
|- | |||
| '''I''' || '''7''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>5</sup>''' || '''175.712''' | |||
|- | |||
| '''Xe''' || '''8''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup>''' || '''153.021''' | |||
|- | |||
| '''Cs_sv''' || '''9''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 6<i>s</i><sup>1</sup>''' || '''220.727''' | |||
|- | |||
| '''Ba_sv''' || '''10''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.001</sup> 6<i>s</i><sup>1.999</sup>''' || '''186.981''' | |||
|- | |||
| '''La''' || '''11''' || '''4<i>f</i><sup>0.0001</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.9999</sup> 6<i>s</i><sup>2</sup>''' || '''219.044''' | |||
|- | |||
| La_s || 9 || 4<i>f</i><sup>0.0001</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.9999</sup> 6<i>s</i><sup>2</sup> || 136.594 | |||
|- | |||
| '''Ce''' || '''12''' || '''4<i>f</i><sup>1</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''273.088''' | |||
|- | |||
| Ce_h || 12 || 4<i>f</i><sup>1</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 299.927 | |||
|- | |||
| Hf || 4 || 5<i>d</i><sup>3</sup> 6<i>s</i><sup>1</sup> || 220.431 | |||
|- | |||
| '''Hf_pv''' || '''10''' || '''5<i>p</i><sup>6</sup> 5<i>d</i><sup>3</sup> 6<i>s</i><sup>1</sup>''' || '''220.431''' | |||
|- | |||
| Hf_sv || 12 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>4</sup> || 237.414 | |||
|- | |||
| Ta || 5 || 5<i>d</i><sup>4</sup> 6<i>s</i><sup>1</sup> || 223.759 | |||
|- | |||
| '''Ta_pv''' || '''11''' || '''5<i>p</i><sup>6</sup> 5<i>d</i><sup>4</sup> 6<i>s</i><sup>1</sup>''' || '''223.759''' | |||
|- | |||
| W || 6 || 5<i>d</i><sup>5</sup> 6<i>s</i><sup>1</sup> || 223.126 | |||
|- | |||
| '''W_sv''' || '''14''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>5</sup> 6<i>s</i><sup>1</sup>''' || '''223.126''' | |||
|- | |||
| '''Re''' || '''7''' || '''5<i>d</i><sup>6</sup> 6<i>s</i><sup>1</sup>''' || '''226.25''' | |||
|- | |||
| Re_pv || 13 || 5<i>p</i><sup>6</sup> 5<i>d</i><sup>6</sup> 6<i>s</i><sup>1</sup> || 226.25 | |||
|- | |||
| '''Os''' || '''8''' || '''5<i>d</i><sup>7</sup> 6<i>s</i><sup>1</sup>''' || '''228.023''' | |||
|- | |||
| Os_pv || 14 || 5<i>p</i><sup>6</sup> 5<i>d</i><sup>7</sup> 6<i>s</i><sup>1</sup> || 228.023 | |||
|- | |||
| '''Ir''' || '''9''' || '''5<i>d</i><sup>8</sup> 6<i>s</i><sup>1</sup>''' || '''210.837''' | |||
|- | |||
| '''Pt''' || '''10''' || '''5<i>d</i><sup>9</sup> 6<i>s</i><sup>1</sup>''' || '''230.228''' | |||
|- | |||
| Pt_pv || 16 || 5<i>p</i><sup>6</sup> 5<i>d</i><sup>9</sup> 6<i>s</i><sup>1</sup> || 294.53 | |||
|- | |||
| '''Au''' || '''11''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>1</sup>''' || '''229.869''' | |||
|- | |||
| '''Hg''' || '''12''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup>''' || '''233.142''' | |||
|- | |||
| Tl || 3 || 6<i>s</i><sup>2</sup> 6<i>p</i><sup>1</sup> || 90.239 | |||
|- | |||
| '''Tl_d''' || '''13''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>1</sup>''' || '''237.001''' | |||
|- | |||
| Pb || 4 || 6<i>s</i><sup>2</sup> 6<i>p</i><sup>2</sup> || 98.039 | |||
|- | |||
| '''Pb_d''' || '''14''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>2</sup>''' || '''237.817''' | |||
|- | |||
| Bi || 5 || 6<i>s</i><sup>2</sup> 6<i>p</i><sup>3</sup> || 105.071 | |||
|- | |||
| '''Bi_d''' || '''15''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>3</sup>''' || '''242.856''' | |||
|- | |||
| Po || 6 || 6<i>s</i><sup>2</sup> 6<i>p</i><sup>4</sup> || 159.801 | |||
|- | |||
| '''Po_d''' || '''16''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>4</sup>''' || '''264.606''' | |||
|- | |||
| '''At''' || '''7''' || '''6<i>s</i><sup>2</sup> 6<i>p</i><sup>5</sup>''' || '''161.481''' | |||
|- | |||
| '''Rn''' || '''8''' || '''6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup>''' || '''152.086''' | |||
|- | |||
| '''Fr_sv''' || '''9''' || '''6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 7<i>s</i><sup>1</sup>''' || '''214.489''' | |||
|- | |||
| '''Ra_sv''' || '''10''' || '''6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 7<i>s</i><sup>2</sup>''' || '''237.216''' | |||
|- | |||
| '''Ac''' || '''11''' || '''5<i>f</i><sup>0.0001</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>0.9999</sup> 7<i>s</i><sup>2</sup>''' || '''170.048''' | |||
|- | |||
| '''Th''' || '''12''' || '''5<i>f</i><sup>1</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>1</sup> 7<i>s</i><sup>2</sup>''' || '''247.389''' | |||
|- | |||
| Th_s || 10 || 5<i>f</i><sup>1</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>1</sup> 7<i>s</i><sup>2</sup> || 169.575 | |||
|- | |||
| '''Pa''' || '''13''' || '''5<i>f</i><sup>1</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup>''' || '''252.31''' | |||
|- | |||
| Pa_s || 11 || 5<i>f</i><sup>1</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup> || 193.642 | |||
|- | |||
| '''U''' || '''14''' || '''5<i>f</i><sup>2</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup>''' || '''252.603''' | |||
|- | |||
| U_s || 14 || 5<i>f</i><sup>2</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup> || 209.218 | |||
|- | |||
| '''Np''' || '''15''' || '''5<i>f</i><sup>3</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup>''' || '''254.349''' | |||
|- | |||
| Np_s || 15 || 5<i>f</i><sup>3</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup> || 213.932 | |||
|- | |||
| '''Pu''' || '''16''' || '''5<i>f</i><sup>4</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup>''' || '''254.436''' | |||
|- | |||
| Pu_s || 16 || 5<i>f</i><sup>4</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup> || 211.493 | |||
|- | |||
| '''Am''' || '''17''' || '''5<i>f</i><sup>5</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup>''' || '''255.953''' | |||
|- | |||
| '''Cm''' || '''18''' || '''5<i>f</i><sup>6</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup>''' || '''258.027''' | |||
|} | |||
:{| class="wikitable sortable mw-collapsible mw-collapsed" | |||
| colspan="4" style="text-align:center"| List of PBE potentials | |||
|- | |||
! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] | |||
|- | |||
| '''H''' || '''1''' || '''1<i>s</i><sup>1</sup>''' || '''250.0''' | |||
|- | |||
| H.25 || 0.25 || 1<i>s</i><sup>0.25</sup> || 250.0 | |||
|- | |||
| H.33 || 0.33 || 1<i>s</i><sup>0.33</sup> || 250.0 | |||
|- | |||
| H.42 || 0.42 || 1<i>s</i><sup>0.42</sup> || 250.0 | |||
|- | |||
| H.5 || 0.5 || 1<i>s</i><sup>0.5</sup> || 250.0 | |||
|- | |||
| H.58 || 0.58 || 1<i>s</i><sup>0.58</sup> || 250.0 | |||
|- | |||
| H.66 || 0.66 || 1<i>s</i><sup>0.66</sup> || 250.0 | |||
|- | |||
| H.75 || 0.75 || 1<i>s</i><sup>0.75</sup> || 250.0 | |||
|- | |||
| H1.25 || 1.25 || 1<i>s</i><sup>1.25</sup> || 250.0 | |||
|- | |||
| H1.33 || 1.33 || 1<i>s</i><sup>1.33</sup> || 250.0 | |||
|- | |||
| H1.5 || 1.5 || 1<i>s</i><sup>1.5</sup> || 250.0 | |||
|- | |||
| H1.66 || 1.66 || 1<i>s</i><sup>1.66</sup> || 250.0 | |||
|- | |||
| H1.75 || 1.75 || 1<i>s</i><sup>1.75</sup> || 250.0 | |||
|- | |||
| H_AE || 1 || || 1000.0 | |||
|- | |||
| H_h || 1 || 1<i>s</i><sup>1</sup> || 700.0 | |||
|- | |||
| H_s || 1 || 1<i>s</i><sup>1</sup> || 200.0 | |||
|- | |||
| '''He''' || '''2''' || '''1<i>s</i><sup>2</sup>''' || '''478.896''' | |||
|- | |||
| He_AE || 2 || 1<i>s</i><sup>2</sup> || 2135.871 | |||
|- | |||
| Li || 1 || 2<i>s</i><sup>1</sup> || 140.0 | |||
|- | |||
| '''Li_sv''' || '''3''' || '''1<i>s</i><sup>2</sup> 2<i>s</i><sup>1</sup>''' || '''499.034''' | |||
|- | |||
| '''Be''' || '''2''' || '''2<i>s</i><sup>1.99</sup> 2<i>p</i><sup>0.01</sup>''' || '''247.543''' | |||
|- | |||
| Be_sv || 4 || 1<i>s</i><sup>2</sup> 2<i>s</i><sup>1.99</sup> 2<i>p</i><sup>0.01</sup> || 308.768 | |||
|- | |||
| '''B''' || '''3''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup>''' || '''318.614''' | |||
|- | |||
| B_h || 3 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup> || 700.0 | |||
|- | |||
| B_s || 3 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup> || 269.245 | |||
|- | |||
| '''C''' || '''4''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup>''' || '''400.0''' | |||
|- | |||
| C_h || 4 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup> || 700.0 | |||
|- | |||
| C_s || 4 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup> || 273.911 | |||
|- | |||
| '''N''' || '''5''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup>''' || '''400.0''' | |||
|- | |||
| N_h || 5 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup> || 700.0 | |||
|- | |||
| N_s || 5 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup> || 279.692 | |||
|- | |||
| '''O''' || '''6''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup>''' || '''400.0''' | |||
|- | |||
| O_h || 6 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup> || 700.0 | |||
|- | |||
| O_s || 6 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup> || 282.853 | |||
|- | |||
| '''F''' || '''7''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>5</sup>''' || '''400.0''' | |||
|- | |||
| F_h || 7 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>5</sup> || 772.626 | |||
|- | |||
| F_s || 7 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>5</sup> || 289.837 | |||
|- | |||
| '''Ne''' || '''8''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup>''' || '''343.606''' | |||
|- | |||
| Na || 1 || 3<i>s</i><sup>1</sup> || 101.968 | |||
|- | |||
| '''Na_pv''' || '''7''' || '''2<i>p</i><sup>6</sup> 3<i>s</i><sup>1</sup>''' || '''259.561''' | |||
|- | |||
| Na_sv || 9 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> 3<i>s</i><sup>1</sup> || 645.64 | |||
|- | |||
| '''Mg''' || '''2''' || '''3<i>s</i><sup>2</sup>''' || '''200.0''' | |||
|- | |||
| Mg_pv || 8 || 2<i>p</i><sup>6</sup> 3<i>s</i><sup>2</sup> || 403.929 | |||
|- | |||
| Mg_sv || 10 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> 3<i>s</i><sup>2</sup> || 495.223 | |||
|- | |||
| '''Al''' || '''3''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>1</sup>''' || '''240.3''' | |||
|- | |||
| '''Si''' || '''4''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>2</sup>''' || '''245.345''' | |||
|- | |||
| '''P''' || '''5''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>3</sup>''' || '''255.04''' | |||
|- | |||
| P_h || 5 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>3</sup> || 390.202 | |||
|- | |||
| '''S''' || '''6''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>4</sup>''' || '''258.689''' | |||
|- | |||
| S_h || 6 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>4</sup> || 402.436 | |||
|- | |||
| '''Cl''' || '''7''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>5</sup>''' || '''262.472''' | |||
|- | |||
| Cl_h || 7 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>5</sup> || 409.136 | |||
|- | |||
| '''Ar''' || '''8''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup>''' || '''266.408''' | |||
|- | |||
| K_pv || 7 || 3<i>p</i><sup>6</sup> 4<i>s</i><sup>1</sup> || 116.731 | |||
|- | |||
| '''K_sv''' || '''9''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 4<i>s</i><sup>1</sup>''' || '''259.264''' | |||
|- | |||
| Ca_pv || 8 || 3<i>p</i><sup>6</sup> 4<i>s</i><sup>2</sup> || 119.559 | |||
|- | |||
| '''Ca_sv''' || '''10''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 4<i>s</i><sup>2</sup>''' || '''266.622''' | |||
|- | |||
| Sc || 3 || 3<i>d</i><sup>2</sup> 4<i>s</i><sup>1</sup> || 154.763 | |||
|- | |||
| '''Sc_sv''' || '''11''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>2</sup> 4<i>s</i><sup>1</sup>''' || '''222.66''' | |||
|- | |||
| Ti || 4 || 3<i>d</i><sup>3</sup> 4<i>s</i><sup>1</sup> || 178.33 | |||
|- | |||
| Ti_pv || 10 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>3</sup> 4<i>s</i><sup>1</sup> || 222.335 | |||
|- | |||
| '''Ti_sv''' || '''12''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>3</sup> 4<i>s</i><sup>1</sup>''' || '''274.61''' | |||
|- | |||
| V || 5 || 3<i>d</i><sup>4</sup> 4<i>s</i><sup>1</sup> || 192.543 | |||
|- | |||
| V_pv || 11 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>4</sup> 4<i>s</i><sup>1</sup> || 263.673 | |||
|- | |||
| '''V_sv''' || '''13''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>4</sup> 4<i>s</i><sup>1</sup>''' || '''263.673''' | |||
|- | |||
| Cr || 6 || 3<i>d</i><sup>5</sup> 4<i>s</i><sup>1</sup> || 227.08 | |||
|- | |||
| '''Cr_pv''' || '''12''' || '''3<i>p</i><sup>6</sup> 3<i>d</i><sup>5</sup> 4<i>s</i><sup>1</sup>''' || '''265.681''' | |||
|- | |||
| Cr_sv || 14 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>5</sup> 4<i>s</i><sup>1</sup> || 395.471 | |||
|- | |||
| Mn || 7 || 3<i>d</i><sup>6</sup> 4<i>s</i><sup>1</sup> || 269.864 | |||
|- | |||
| '''Mn_pv''' || '''13''' || '''3<i>p</i><sup>6</sup> 3<i>d</i><sup>6</sup> 4<i>s</i><sup>1</sup>''' || '''269.864''' | |||
|- | |||
| Mn_sv || 15 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>6</sup> 4<i>s</i><sup>1</sup> || 387.187 | |||
|- | |||
| '''Fe''' || '''8''' || '''3<i>d</i><sup>7</sup> 4<i>s</i><sup>1</sup>''' || '''267.882''' | |||
|- | |||
| Fe_pv || 14 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>7</sup> 4<i>s</i><sup>1</sup> || 293.238 | |||
|- | |||
| Fe_sv || 16 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>7</sup> 4<i>s</i><sup>1</sup> || 390.558 | |||
|- | |||
| '''Co''' || '''9''' || '''3<i>d</i><sup>8</sup> 4<i>s</i><sup>1</sup>''' || '''267.968''' | |||
|- | |||
| Co_pv || 15 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>8</sup> 4<i>s</i><sup>1</sup> || 271.042 | |||
|- | |||
| Co_sv || 17 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>8</sup> 4<i>s</i><sup>1</sup> || 390.362 | |||
|- | |||
| '''Ni''' || '''10''' || '''3<i>d</i><sup>9</sup> 4<i>s</i><sup>1</sup>''' || '''269.532''' | |||
|- | |||
| Ni_pv || 16 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>9</sup> 4<i>s</i><sup>1</sup> || 367.986 | |||
|- | |||
| '''Cu''' || '''11''' || '''3<i>d</i><sup>10</sup> 4<i>s</i><sup>1</sup>''' || '''295.446''' | |||
|- | |||
| Cu_pv || 17 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>1</sup> || 368.648 | |||
|- | |||
| '''Zn''' || '''12''' || '''3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup>''' || '''276.723''' | |||
|- | |||
| Ga || 3 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup> || 134.678 | |||
|- | |||
| '''Ga_d''' || '''13''' || '''3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup>''' || '''282.691''' | |||
|- | |||
| Ga_h || 13 || 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup> || 404.601 | |||
|- | |||
| Ge || 4 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>2</sup> || 173.807 | |||
|- | |||
| '''Ge_d''' || '''14''' || '''3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>2</sup>''' || '''310.294''' | |||
|- | |||
| Ge_h || 14 || 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>2</sup> || 410.425 | |||
|- | |||
| '''As''' || '''5''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>3</sup>''' || '''208.702''' | |||
|- | |||
| As_d || 15 || 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>3</sup> || 288.651 | |||
|- | |||
| '''Se''' || '''6''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>4</sup>''' || '''211.555''' | |||
|- | |||
| '''Br''' || '''7''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>5</sup>''' || '''216.285''' | |||
|- | |||
| '''Kr''' || '''8''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup>''' || '''185.331''' | |||
|- | |||
| Rb_pv || 7 || 4<i>p</i><sup>6</sup> 4<i>d</i><sup>0.001</sup> 5<i>s</i><sup>0.999</sup> || 121.882 | |||
|- | |||
| '''Rb_sv''' || '''9''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>0.001</sup> 5<i>s</i><sup>0.999</sup>''' || '''220.112''' | |||
|- | |||
| '''Sr_sv''' || '''10''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>0.001</sup> 5<i>s</i><sup>1.999</sup>''' || '''229.353''' | |||
|- | |||
| '''Y_sv''' || '''11''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>2</sup> 5<i>s</i><sup>1</sup>''' || '''202.626''' | |||
|- | |||
| '''Zr_sv''' || '''12''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>3</sup> 5<i>s</i><sup>1</sup>''' || '''229.898''' | |||
|- | |||
| Nb_pv || 11 || 4<i>p</i><sup>6</sup> 4<i>d</i><sup>4</sup> 5<i>s</i><sup>1</sup> || 208.608 | |||
|- | |||
| '''Nb_sv''' || '''13''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>4</sup> 5<i>s</i><sup>1</sup>''' || '''293.235''' | |||
|- | |||
| Mo || 6 || 4<i>d</i><sup>5</sup> 5<i>s</i><sup>1</sup> || 224.584 | |||
|- | |||
| Mo_pv || 12 || 4<i>p</i><sup>6</sup> 4<i>d</i><sup>5</sup> 5<i>s</i><sup>1</sup> || 224.584 | |||
|- | |||
| '''Mo_sv''' || '''14''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>5</sup> 5<i>s</i><sup>1</sup>''' || '''242.676''' | |||
|- | |||
| Tc || 7 || 4<i>d</i><sup>6</sup> 5<i>s</i><sup>1</sup> || 228.694 | |||
|- | |||
| '''Tc_pv''' || '''13''' || '''4<i>p</i><sup>6</sup> 4<i>d</i><sup>6</sup> 5<i>s</i><sup>1</sup>''' || '''263.523''' | |||
|- | |||
| Tc_sv || 15 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>6</sup> 5<i>s</i><sup>1</sup> || 318.703 | |||
|- | |||
| Ru || 8 || 4<i>d</i><sup>7</sup> 5<i>s</i><sup>1</sup> || 213.271 | |||
|- | |||
| '''Ru_pv''' || '''14''' || '''4<i>p</i><sup>6</sup> 4<i>d</i><sup>7</sup> 5<i>s</i><sup>1</sup>''' || '''240.049''' | |||
|- | |||
| Ru_sv || 16 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>7</sup> 5<i>s</i><sup>1</sup> || 318.855 | |||
|- | |||
| Rh || 9 || 4<i>d</i><sup>8</sup> 5<i>s</i><sup>1</sup> || 228.996 | |||
|- | |||
| '''Rh_pv''' || '''15''' || '''4<i>p</i><sup>6</sup> 4<i>d</i><sup>8</sup> 5<i>s</i><sup>1</sup>''' || '''247.408''' | |||
|- | |||
| '''Pd''' || '''10''' || '''4<i>d</i><sup>9</sup> 5<i>s</i><sup>1</sup>''' || '''250.925''' | |||
|- | |||
| Pd_pv || 16 || 4<i>p</i><sup>6</sup> 4<i>d</i><sup>9</sup> 5<i>s</i><sup>1</sup> || 250.925 | |||
|- | |||
| '''Ag''' || '''11''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>1</sup>''' || '''249.844''' | |||
|- | |||
| Ag_pv || 17 || 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup> 5<i>s</i><sup>1</sup> || 297.865 | |||
|- | |||
| '''Cd''' || '''12''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup>''' || '''274.336''' | |||
|- | |||
| In || 3 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>1</sup> || 95.934 | |||
|- | |||
| '''In_d''' || '''13''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>1</sup>''' || '''239.211''' | |||
|- | |||
| Sn || 4 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>2</sup> || 103.236 | |||
|- | |||
| '''Sn_d''' || '''14''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>2</sup>''' || '''241.083''' | |||
|- | |||
| '''Sb''' || '''5''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>3</sup>''' || '''172.069''' | |||
|- | |||
| '''Te''' || '''6''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>4</sup>''' || '''174.982''' | |||
|- | |||
| '''I''' || '''7''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>5</sup>''' || '''175.647''' | |||
|- | |||
| '''Xe''' || '''8''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup>''' || '''153.118''' | |||
|- | |||
| '''Cs_sv''' || '''9''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 6<i>s</i><sup>1</sup>''' || '''220.318''' | |||
|- | |||
| '''Ba_sv''' || '''10''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.01</sup> 6<i>s</i><sup>1.99</sup>''' || '''187.181''' | |||
|- | |||
| '''La''' || '''11''' || '''4<i>f</i><sup>0.0001</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.9999</sup> 6<i>s</i><sup>2</sup>''' || '''219.292''' | |||
|- | |||
| La_s || 9 || 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 136.53 | |||
|- | |||
| '''Ce''' || '''12''' || '''4<i>f</i><sup>1</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''273.042''' | |||
|- | |||
| Ce_3 || 11 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 176.506 | |||
|- | |||
| Ce_h || 12 || 4<i>f</i><sup>1</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 299.9 | |||
|- | |||
| Pr || 13 || 4<i>f</i><sup>2</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 272.941 | |||
|- | |||
| '''Pr_3''' || '''11''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''181.719''' | |||
|- | |||
| Nd || 14 || 4<i>f</i><sup>3</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 253.189 | |||
|- | |||
| '''Nd_3''' || '''11''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''182.619''' | |||
|- | |||
| Pm || 15 || 4<i>f</i><sup>4</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 258.627 | |||
|- | |||
| '''Pm_3''' || '''11''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''176.959''' | |||
|- | |||
| Sm || 16 || 4<i>f</i><sup>5</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 257.515 | |||
|- | |||
| '''Sm_3''' || '''11''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''177.087''' | |||
|- | |||
| Eu || 17 || 4<i>f</i><sup>7</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 6<i>s</i><sup>2</sup> || 249.668 | |||
|- | |||
| '''Eu_2''' || '''8''' || '''5<i>p</i><sup>6</sup> 6<i>s</i><sup>2</sup>''' || '''99.328''' | |||
|- | |||
| Eu_3 || 9 || 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 129.057 | |||
|- | |||
| Gd || 18 || 4<i>f</i><sup>7</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 256.472 | |||
|- | |||
| '''Gd_3''' || '''9''' || '''5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''154.332''' | |||
|- | |||
| Tb || 19 || 4<i>f</i><sup>8</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 264.824 | |||
|- | |||
| '''Tb_3''' || '''9''' || '''5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''155.613''' | |||
|- | |||
| Dy || 20 || 4<i>f</i><sup>9</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 255.467 | |||
|- | |||
| '''Dy_3''' || '''9''' || '''5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''155.713''' | |||
|- | |||
| Ho || 21 || 4<i>f</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 257.168 | |||
|- | |||
| '''Ho_3''' || '''9''' || '''5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''154.137''' | |||
|- | |||
| Er || 22 || 4<i>f</i><sup>11</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 298.116 | |||
|- | |||
| Er_2 || 8 || 5<i>p</i><sup>6</sup> 6<i>s</i><sup>2</sup> || 119.75 | |||
|- | |||
| '''Er_3''' || '''9''' || '''5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''155.037''' | |||
|- | |||
| Tm || 23 || 4<i>f</i><sup>12</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 257.42 | |||
|- | |||
| '''Tm_3''' || '''9''' || '''5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''149.221''' | |||
|- | |||
| Yb || 24 || 4<i>f</i><sup>14</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 6<i>s</i><sup>2</sup> || 253.028 | |||
|- | |||
| '''Yb_2''' || '''8''' || '''5<i>p</i><sup>6</sup> 6<i>s</i><sup>2</sup>''' || '''112.578''' | |||
|- | |||
| Yb_3 || 9 || 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 188.359 | |||
|- | |||
| Lu || 25 || 4<i>f</i><sup>14</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 255.695 | |||
|- | |||
| '''Lu_3''' || '''9''' || '''5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''154.992''' | |||
|- | |||
| Hf || 4 || 5<i>d</i><sup>3</sup> 6<i>s</i><sup>1</sup> || 220.334 | |||
|- | |||
| '''Hf_pv''' || '''10''' || '''5<i>p</i><sup>6</sup> 5<i>d</i><sup>3</sup> 6<i>s</i><sup>1</sup>''' || '''220.334''' | |||
|- | |||
| Hf_sv || 12 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>4</sup> || 237.444 | |||
|- | |||
| Ta || 5 || 5<i>d</i><sup>4</sup> 6<i>s</i><sup>1</sup> || 223.667 | |||
|- | |||
| '''Ta_pv''' || '''11''' || '''5<i>p</i><sup>6</sup> 5<i>d</i><sup>4</sup> 6<i>s</i><sup>1</sup>''' || '''223.667''' | |||
|- | |||
| W || 6 || 5<i>d</i><sup>5</sup> 6<i>s</i><sup>1</sup> || 223.057 | |||
|- | |||
| '''W_sv''' || '''14''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>5</sup> 6<i>s</i><sup>1</sup>''' || '''223.057''' | |||
|- | |||
| '''Re''' || '''7''' || '''5<i>d</i><sup>6</sup> 6<i>s</i><sup>1</sup>''' || '''226.216''' | |||
|- | |||
| Re_pv || 13 || 5<i>p</i><sup>6</sup> 5<i>d</i><sup>6</sup> 6<i>s</i><sup>1</sup> || 226.216 | |||
|- | |||
| '''Os''' || '''8''' || '''5<i>d</i><sup>7</sup> 6<i>s</i><sup>1</sup>''' || '''228.022''' | |||
|- | |||
| Os_pv || 14 || 5<i>p</i><sup>6</sup> 5<i>d</i><sup>7</sup> 6<i>s</i><sup>1</sup> || 228.022 | |||
|- | |||
| '''Ir''' || '''9''' || '''5<i>d</i><sup>8</sup> 6<i>s</i><sup>1</sup>''' || '''210.864''' | |||
|- | |||
| '''Pt''' || '''10''' || '''5<i>d</i><sup>9</sup> 6<i>s</i><sup>1</sup>''' || '''230.283''' | |||
|- | |||
| Pt_pv || 16 || 5<i>p</i><sup>6</sup> 5<i>d</i><sup>9</sup> 6<i>s</i><sup>1</sup> || 294.607 | |||
|- | |||
| '''Au''' || '''11''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>1</sup>''' || '''229.943''' | |||
|- | |||
| '''Hg''' || '''12''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup>''' || '''233.204''' | |||
|- | |||
| Tl || 3 || 6<i>s</i><sup>2</sup> 6<i>p</i><sup>1</sup> || 90.14 | |||
|- | |||
| '''Tl_d''' || '''13''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>1</sup>''' || '''237.053''' | |||
|- | |||
| Pb || 4 || 6<i>s</i><sup>2</sup> 6<i>p</i><sup>2</sup> || 97.973 | |||
|- | |||
| '''Pb_d''' || '''14''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>2</sup>''' || '''237.835''' | |||
|- | |||
| Bi || 5 || 6<i>s</i><sup>2</sup> 6<i>p</i><sup>3</sup> || 105.037 | |||
|- | |||
| '''Bi_d''' || '''15''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>3</sup>''' || '''242.839''' | |||
|- | |||
| Po || 6 || 6<i>s</i><sup>2</sup> 6<i>p</i><sup>4</sup> || 159.707 | |||
|- | |||
| '''Po_d''' || '''16''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>4</sup>''' || '''264.565''' | |||
|- | |||
| '''At''' || '''7''' || '''6<i>s</i><sup>2</sup> 6<i>p</i><sup>5</sup>''' || '''161.43''' | |||
|- | |||
| '''Rn''' || '''8''' || '''6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup>''' || '''152.121''' | |||
|- | |||
| '''Fr_sv''' || '''9''' || '''6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 7<i>s</i><sup>1</sup>''' || '''214.54''' | |||
|- | |||
| '''Ra_sv''' || '''10''' || '''6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 7<i>s</i><sup>2</sup>''' || '''237.367''' | |||
|- | |||
| '''Ac''' || '''11''' || '''6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>1</sup> 7<i>s</i><sup>2</sup>''' || '''172.351''' | |||
|- | |||
| '''Th''' || '''12''' || '''5<i>f</i><sup>1</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>1</sup> 7<i>s</i><sup>2</sup>''' || '''247.306''' | |||
|- | |||
| Th_s || 10 || 5<i>f</i><sup>1</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>1</sup> 7<i>s</i><sup>2</sup> || 169.363 | |||
|- | |||
| '''Pa''' || '''13''' || '''5<i>f</i><sup>1</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup>''' || '''252.193''' | |||
|- | |||
| Pa_s || 11 || 5<i>f</i><sup>1</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup> || 193.466 | |||
|- | |||
| '''U''' || '''14''' || '''5<i>f</i><sup>2</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup>''' || '''252.502''' | |||
|- | |||
| U_s || 14 || 5<i>f</i><sup>2</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup> || 209.23 | |||
|- | |||
| '''Np''' || '''15''' || '''5<i>f</i><sup>3</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup>''' || '''254.26''' | |||
|- | |||
| Np_s || 15 || 5<i>f</i><sup>3</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup> || 207.713 | |||
|- | |||
| '''Pu''' || '''16''' || '''5<i>f</i><sup>4</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup>''' || '''254.353''' | |||
|- | |||
| Pu_s || 16 || 5<i>f</i><sup>4</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup> || 207.83 | |||
|- | |||
| '''Am''' || '''17''' || '''5<i>f</i><sup>5</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup>''' || '''255.875''' | |||
|- | |||
| '''Cm''' || '''18''' || '''5<i>f</i><sup>6</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup>''' || '''257.953''' | |||
|- | |||
| Cf || 20 || 5<i>f</i><sup>8</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup> || 414.614 | |||
|} | |||
====GW potentials==== | |||
:{| class="wikitable sortable mw-collapsible mw-collapsed" | |||
| colspan="4" style="text-align:center"| List of LDA potentials | |||
|- | |||
! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] | |||
|- | |||
| '''H_GW''' || '''1''' || '''1<i>s</i><sup>1</sup>''' || '''300.0''' | |||
|- | |||
| H_h_GW || 1 || 1<i>s</i><sup>1</sup> || 700.0 | |||
|- | |||
| '''He_GW''' || '''2''' || '''1<i>s</i><sup>2</sup>''' || '''404.806''' | |||
|- | |||
| Li_AE_GW || 3 || 1<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup> || 433.253 | |||
|- | |||
| Li_GW || 1 || 2<i>s</i><sup>1</sup> || 112.417 | |||
|- | |||
| '''Li_sv_GW''' || '''3''' || '''1<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup>''' || '''433.253''' | |||
|- | |||
| Be_GW || 2 || 2<i>s</i><sup>1.9999</sup> 2<i>p</i><sup>0.001</sup> || 247.951 | |||
|- | |||
| '''Be_sv_GW''' || '''4''' || '''1<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup>''' || '''536.216''' | |||
|- | |||
| '''B_GW''' || '''3''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup>''' || '''318.762''' | |||
|- | |||
| '''C_GW''' || '''4''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup>''' || '''413.992''' | |||
|- | |||
| C_GW_new || 4 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup> || 413.992 | |||
|- | |||
| C_h_GW || 4 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup> || 742.464 | |||
|- | |||
| '''N_GW''' || '''5''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup>''' || '''420.681''' | |||
|- | |||
| N_GW_new || 5 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup> || 420.681 | |||
|- | |||
| N_h_GW || 5 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup> || 755.833 | |||
|- | |||
| N_s_GW || 5 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup> || 296.222 | |||
|- | |||
| '''O_GW''' || '''6''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup>''' || '''414.315''' | |||
|- | |||
| O_GW_new || 6 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup> || 433.745 | |||
|- | |||
| O_h_GW || 6 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup> || 765.442 | |||
|- | |||
| O_s_GW || 6 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup> || 334.366 | |||
|- | |||
| '''F_GW''' || '''7''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>5</sup>''' || '''487.335''' | |||
|- | |||
| F_GW_new || 7 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>5</sup> || 487.335 | |||
|- | |||
| F_h_GW || 7 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>5</sup> || 847.822 | |||
|- | |||
| '''Ne_GW''' || '''8''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup>''' || '''431.952''' | |||
|- | |||
| Ne_s_GW || 8 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> || 317.594 | |||
|- | |||
| '''Na_sv_GW''' || '''9''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> 3<i>p</i><sup>1</sup>''' || '''372.86''' | |||
|- | |||
| Mg_GW || 2 || 3<i>s</i><sup>2</sup> || 126.671 | |||
|- | |||
| Mg_pv_GW || 8 || 2<i>p</i><sup>6</sup> 3<i>s</i><sup>2</sup> || 403.538 | |||
|- | |||
| '''Mg_sv_GW''' || '''10''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> 3<i>d</i><sup>2</sup>''' || '''430.099''' | |||
|- | |||
| '''Al_GW''' || '''3''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>1</sup>''' || '''240.957''' | |||
|- | |||
| Al_sv_GW || 11 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> 3<i>s</i><sup>2</sup> 3<i>p</i><sup>1</sup> || 411.007 | |||
|- | |||
| '''Si_GW''' || '''4''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>2</sup>''' || '''245.704''' | |||
|- | |||
| Si_sv_GW || 12 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> 3<i>s</i><sup>2</sup> 3<i>p</i><sup>2</sup> || 546.548 | |||
|- | |||
| '''P_GW''' || '''5''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>3</sup>''' || '''255.155''' | |||
|- | |||
| '''S_GW''' || '''6''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>4</sup>''' || '''258.602''' | |||
|- | |||
| '''Cl_GW''' || '''7''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>5</sup>''' || '''262.25''' | |||
|- | |||
| '''Ar_GW''' || '''8''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup>''' || '''290.518''' | |||
|- | |||
| '''K_sv_GW''' || '''9''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>1</sup>''' || '''248.606''' | |||
|- | |||
| '''Ca_sv_GW''' || '''10''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>2</sup>''' || '''281.209''' | |||
|- | |||
| '''Sc_sv_GW''' || '''11''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>3</sup>''' || '''378.598''' | |||
|- | |||
| '''Ti_sv_GW''' || '''12''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>4</sup>''' || '''383.48''' | |||
|- | |||
| '''V_sv_GW''' || '''13''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>5</sup>''' || '''382.093''' | |||
|- | |||
| '''Cr_sv_GW''' || '''14''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>6</sup>''' || '''384.753''' | |||
|- | |||
| Mn_GW || 7 || 3<i>d</i><sup>6</sup> 4<i>s</i><sup>1</sup> || 278.537 | |||
|- | |||
| '''Mn_sv_GW''' || '''15''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>7</sup>''' || '''384.488''' | |||
|- | |||
| Fe_GW || 8 || 3<i>d</i><sup>7</sup> 4<i>s</i><sup>1</sup> || 321.044 | |||
|- | |||
| '''Fe_sv_GW''' || '''16''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>8</sup>''' || '''387.727''' | |||
|- | |||
| Co_GW || 9 || 3<i>d</i><sup>8</sup> 4<i>s</i><sup>1</sup> || 323.447 | |||
|- | |||
| '''Co_sv_GW''' || '''17''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>9</sup>''' || '''387.407''' | |||
|- | |||
| Ni_GW || 10 || 3<i>d</i><sup>9</sup> 4<i>s</i><sup>1</sup> || 357.352 | |||
|- | |||
| '''Ni_sv_GW''' || '''18''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup>''' || '''389.485''' | |||
|- | |||
| Cu_GW || 11 || 3<i>d</i><sup>10</sup> 4<i>s</i><sup>1</sup> || 417.032 | |||
|- | |||
| '''Cu_sv_GW''' || '''19''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>1</sup>''' || '''391.702''' | |||
|- | |||
| Zn_GW || 12 || 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> || 328.312 | |||
|- | |||
| '''Zn_sv_GW''' || '''20''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup>''' || '''401.745''' | |||
|- | |||
| Ga_GW || 3 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup> || 134.8 | |||
|- | |||
| '''Ga_d_GW''' || '''13''' || '''3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup>''' || '''404.723''' | |||
|- | |||
| Ga_sv_GW || 21 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup> || 404.723 | |||
|- | |||
| Ge_GW || 4 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>2</sup> || 173.969 | |||
|- | |||
| '''Ge_d_GW''' || '''14''' || '''3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>2</sup>''' || '''375.614''' | |||
|- | |||
| Ge_sv_GW || 22 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>2</sup> || 410.604 | |||
|- | |||
| '''As_GW''' || '''5''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>3</sup>''' || '''208.87''' | |||
|- | |||
| As_sv_GW || 23 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>3</sup> || 415.514 | |||
|- | |||
| '''Se_GW''' || '''6''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>4</sup>''' || '''211.602''' | |||
|- | |||
| Se_sv_GW || 24 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>4</sup> || 469.258 | |||
|- | |||
| '''Br_GW''' || '''7''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>5</sup>''' || '''216.224''' | |||
|- | |||
| Br_sv_GW || 25 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>5</sup> || 475.88 | |||
|- | |||
| '''Kr_GW''' || '''8''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup>''' || '''252.563''' | |||
|- | |||
| '''Rb_sv_GW''' || '''9''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>1</sup>''' || '''220.92''' | |||
|- | |||
| '''Sr_sv_GW''' || '''10''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>2</sup>''' || '''224.532''' | |||
|- | |||
| '''Y_sv_GW''' || '''11''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>3</sup>''' || '''339.94''' | |||
|- | |||
| '''Zr_sv_GW''' || '''12''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>4</sup>''' || '''346.437''' | |||
|- | |||
| '''Nb_sv_GW''' || '''13''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>5</sup>''' || '''353.857''' | |||
|- | |||
| '''Mo_sv_GW''' || '''14''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>6</sup>''' || '''344.65''' | |||
|- | |||
| '''Tc_sv_GW''' || '''15''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>7</sup>''' || '''350.798''' | |||
|- | |||
| '''Ru_sv_GW''' || '''16''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>8</sup>''' || '''347.881''' | |||
|- | |||
| Rh_GW || 9 || 4<i>d</i><sup>8</sup> 5<i>s</i><sup>1</sup> || 247.321 | |||
|- | |||
| '''Rh_sv_GW''' || '''17''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>9</sup>''' || '''350.989''' | |||
|- | |||
| Pd_GW || 10 || 4<i>d</i><sup>9</sup> 5<i>s</i><sup>1</sup> || 250.832 | |||
|- | |||
| '''Pd_sv_GW''' || '''18''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup>''' || '''355.88''' | |||
|- | |||
| Ag_GW || 11 || 4<i>d</i><sup>10</sup> 5<i>s</i><sup>1</sup> || 249.752 | |||
|- | |||
| '''Ag_sv_GW''' || '''19''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>11</sup>''' || '''354.226''' | |||
|- | |||
| Cd_GW || 12 || 4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> || 253.99 | |||
|- | |||
| '''Cd_sv_GW''' || '''20''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup>''' || '''361.653''' | |||
|- | |||
| '''In_d_GW''' || '''13''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>1</sup>''' || '''278.582''' | |||
|- | |||
| In_sv_GW || 21 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>1</sup> || 366.636 | |||
|- | |||
| '''Sn_d_GW''' || '''14''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>2</sup>''' || '''260.086''' | |||
|- | |||
| Sn_sv_GW || 22 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>2</sup> || 368.704 | |||
|- | |||
| Sb_GW || 5 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>3</sup> || 172.301 | |||
|- | |||
| '''Sb_d_GW''' || '''15''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>3</sup>''' || '''263.147''' | |||
|- | |||
| Sb_sv_GW || 23 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>3</sup> || 372.498 | |||
|- | |||
| '''Te_GW''' || '''6''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>4</sup>''' || '''175.144''' | |||
|- | |||
| Te_sv_GW || 24 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>4</sup> || 376.686 | |||
|- | |||
| '''I_GW''' || '''7''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>5</sup>''' || '''175.712''' | |||
|- | |||
| I_sv_GW || 25 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>5</sup> || 381.757 | |||
|- | |||
| '''Xe_GW''' || '''8''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup>''' || '''179.528''' | |||
|- | |||
| Xe_sv_GW || 26 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> || 400.581 | |||
|- | |||
| '''Cs_sv_GW''' || '''9''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup>''' || '''198.012''' | |||
|- | |||
| '''Ba_sv_GW''' || '''10''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>2</sup>''' || '''237.484''' | |||
|- | |||
| '''La_GW''' || '''11''' || '''4<i>f</i><sup>0.2</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.8</sup> 6<i>s</i><sup>2</sup>''' || '''313.728''' | |||
|- | |||
| '''Ce_GW''' || '''12''' || '''4<i>f</i><sup>1</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''304.649''' | |||
|- | |||
| '''Hf_sv_GW''' || '''12''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>4</sup>''' || '''282.716''' | |||
|- | |||
| '''Ta_sv_GW''' || '''13''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>5</sup>''' || '''285.798''' | |||
|- | |||
| '''W_sv_GW''' || '''14''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>6</sup>''' || '''316.943''' | |||
|- | |||
| '''Re_sv_GW''' || '''15''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>7</sup>''' || '''316.85''' | |||
|- | |||
| '''Os_sv_GW''' || '''16''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>8</sup>''' || '''319.628''' | |||
|- | |||
| '''Ir_sv_GW''' || '''17''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>9</sup>''' || '''319.708''' | |||
|- | |||
| Pt_GW || 10 || 5<i>d</i><sup>9</sup> 6<i>s</i><sup>1</sup> || 248.657 | |||
|- | |||
| '''Pt_sv_GW''' || '''18''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>10</sup>''' || '''323.536''' | |||
|- | |||
| Au_GW || 11 || 5<i>d</i><sup>10</sup> 6<i>s</i><sup>1</sup> || 248.263 | |||
|- | |||
| '''Au_sv_GW''' || '''19''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>11</sup>''' || '''306.52''' | |||
|- | |||
| '''Hg_sv_GW''' || '''20''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup>''' || '''311.949''' | |||
|- | |||
| '''Tl_d_GW''' || '''15''' || '''5<i>s</i><sup>2</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>1</sup>''' || '''237.001''' | |||
|- | |||
| Tl_sv_GW || 21 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>1</sup> || 316.502 | |||
|- | |||
| '''Pb_d_GW''' || '''16''' || '''5<i>s</i><sup>2</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>2</sup>''' || '''237.793''' | |||
|- | |||
| Pb_sv_GW || 22 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>2</sup> || 317.138 | |||
|- | |||
| Bi_GW || 5 || 6<i>s</i><sup>2</sup> 6<i>p</i><sup>3</sup> || 146.628 | |||
|- | |||
| '''Bi_d_GW''' || '''17''' || '''5<i>s</i><sup>2</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>3</sup>''' || '''261.89''' | |||
|- | |||
| Bi_sv_GW || 23 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>3</sup> || 323.502 | |||
|- | |||
| '''Po_d_GW''' || '''18''' || '''5<i>s</i><sup>2</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>4</sup>''' || '''267.666''' | |||
|- | |||
| Po_sv_GW || 24 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>4</sup> || 326.653 | |||
|- | |||
| '''At_d_GW''' || '''17''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>5</sup>''' || '''266.303''' | |||
|- | |||
| At_sv_GW || 25 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>5</sup> || 328.597 | |||
|- | |||
| '''Rn_d_GW''' || '''18''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup>''' || '''268.546''' | |||
|- | |||
| Rn_sv_GW || 26 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> || 331.257 | |||
|} | |||
:{| class="wikitable sortable mw-collapsible mw-collapsed" | |||
| colspan="4" style="text-align:center"| List of PBE potentials | |||
|- | |||
! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] | |||
|- | |||
| '''H_GW''' || '''1''' || '''1<i>s</i><sup>1</sup>''' || '''300.0''' | |||
|- | |||
| H_h_GW || 1 || 1<i>s</i><sup>1</sup> || 700.0 | |||
|- | |||
| '''He_GW''' || '''2''' || '''1<i>s</i><sup>2</sup>''' || '''405.78''' | |||
|- | |||
| Li_AE_GW || 3 || 1<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup> || 433.699 | |||
|- | |||
| Li_GW || 1 || 2<i>s</i><sup>1</sup> || 112.104 | |||
|- | |||
| '''Li_sv_GW''' || '''3''' || '''1<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup>''' || '''433.699''' | |||
|- | |||
| Be_GW || 2 || 2<i>s</i><sup>1.9999</sup> 2<i>p</i><sup>0.001</sup> || 247.543 | |||
|- | |||
| '''Be_sv_GW''' || '''4''' || '''1<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup>''' || '''537.454''' | |||
|- | |||
| '''B_GW''' || '''3''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup>''' || '''318.614''' | |||
|- | |||
| '''C_GW''' || '''4''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup>''' || '''413.992''' | |||
|- | |||
| C_GW_new || 4 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup> || 413.992 | |||
|- | |||
| C_h_GW || 4 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup> || 741.689 | |||
|- | |||
| '''N_GW''' || '''5''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup>''' || '''420.902''' | |||
|- | |||
| N_GW_new || 5 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup> || 420.902 | |||
|- | |||
| N_h_GW || 5 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup> || 755.582 | |||
|- | |||
| N_s_GW || 5 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup> || 296.495 | |||
|- | |||
| '''O_GW''' || '''6''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup>''' || '''414.635''' | |||
|- | |||
| O_GW_new || 6 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup> || 434.431 | |||
|- | |||
| O_h_GW || 6 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup> || 765.519 | |||
|- | |||
| O_s_GW || 6 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup> || 334.664 | |||
|- | |||
| '''F_GW''' || '''7''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>5</sup>''' || '''487.698''' | |||
|- | |||
| F_GW_new || 7 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>5</sup> || 487.698 | |||
|- | |||
| F_h_GW || 7 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>5</sup> || 848.626 | |||
|- | |||
| '''Ne_GW''' || '''8''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup>''' || '''432.275''' | |||
|- | |||
| Ne_s_GW || 8 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> || 318.26 | |||
|- | |||
| '''Na_sv_GW''' || '''9''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> 3<i>p</i><sup>1</sup>''' || '''372.853''' | |||
|- | |||
| Mg_GW || 2 || 3<i>s</i><sup>2</sup> || 126.143 | |||
|- | |||
| Mg_pv_GW || 8 || 2<i>p</i><sup>6</sup> 3<i>s</i><sup>2</sup> || 403.929 | |||
|- | |||
| '''Mg_sv_GW''' || '''10''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> 3<i>d</i><sup>2</sup>''' || '''429.893''' | |||
|- | |||
| '''Al_GW''' || '''3''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>1</sup>''' || '''240.3''' | |||
|- | |||
| Al_sv_GW || 11 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> 3<i>s</i><sup>2</sup> 3<i>p</i><sup>1</sup> || 411.109 | |||
|- | |||
| '''Si_GW''' || '''4''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>2</sup>''' || '''245.345''' | |||
|- | |||
| Si_sv_GW || 12 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> 3<i>s</i><sup>2</sup> 3<i>p</i><sup>2</sup> || 547.578 | |||
|- | |||
| '''P_GW''' || '''5''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>3</sup>''' || '''255.04''' | |||
|- | |||
| '''S_GW''' || '''6''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>4</sup>''' || '''258.689''' | |||
|- | |||
| '''Cl_GW''' || '''7''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>5</sup>''' || '''262.472''' | |||
|- | |||
| '''Ar_GW''' || '''8''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup>''' || '''290.599''' | |||
|- | |||
| '''K_sv_GW''' || '''9''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>1</sup>''' || '''248.998''' | |||
|- | |||
| '''Ca_sv_GW''' || '''10''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>2</sup>''' || '''281.43''' | |||
|- | |||
| '''Sc_sv_GW''' || '''11''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>3</sup>''' || '''378.961''' | |||
|- | |||
| '''Ti_sv_GW''' || '''12''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>4</sup>''' || '''383.774''' | |||
|- | |||
| '''V_sv_GW''' || '''13''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>5</sup>''' || '''382.321''' | |||
|- | |||
| '''Cr_sv_GW''' || '''14''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>6</sup>''' || '''384.932''' | |||
|- | |||
| Mn_GW || 7 || 3<i>d</i><sup>6</sup> 4<i>s</i><sup>1</sup> || 278.466 | |||
|- | |||
| '''Mn_sv_GW''' || '''15''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>7</sup>''' || '''384.627''' | |||
|- | |||
| Fe_GW || 8 || 3<i>d</i><sup>7</sup> 4<i>s</i><sup>1</sup> || 321.007 | |||
|- | |||
| '''Fe_sv_GW''' || '''16''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>8</sup>''' || '''387.837''' | |||
|- | |||
| Co_GW || 9 || 3<i>d</i><sup>8</sup> 4<i>s</i><sup>1</sup> || 323.4 | |||
|- | |||
| '''Co_sv_GW''' || '''17''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>9</sup>''' || '''387.491''' | |||
|- | |||
| Ni_GW || 10 || 3<i>d</i><sup>9</sup> 4<i>s</i><sup>1</sup> || 357.323 | |||
|- | |||
| '''Ni_sv_GW''' || '''18''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup>''' || '''389.645''' | |||
|- | |||
| Cu_GW || 11 || 3<i>d</i><sup>10</sup> 4<i>s</i><sup>1</sup> || 417.039 | |||
|- | |||
| '''Cu_sv_GW''' || '''19''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>1</sup>''' || '''391.688''' | |||
|- | |||
| Zn_GW || 12 || 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> || 328.191 | |||
|- | |||
| '''Zn_sv_GW''' || '''20''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup>''' || '''401.665''' | |||
|- | |||
| Ga_GW || 3 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup> || 134.678 | |||
|- | |||
| '''Ga_d_GW''' || '''13''' || '''3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup>''' || '''404.602''' | |||
|- | |||
| Ga_sv_GW || 21 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup> || 404.602 | |||
|- | |||
| Ge_GW || 4 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>2</sup> || 173.807 | |||
|- | |||
| '''Ge_d_GW''' || '''14''' || '''3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>2</sup>''' || '''375.434''' | |||
|- | |||
| Ge_sv_GW || 22 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>2</sup> || 410.425 | |||
|- | |||
| '''As_GW''' || '''5''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>3</sup>''' || '''208.702''' | |||
|- | |||
| As_sv_GW || 23 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>3</sup> || 415.313 | |||
|- | |||
| '''Se_GW''' || '''6''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>4</sup>''' || '''211.555''' | |||
|- | |||
| Se_sv_GW || 24 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>4</sup> || 469.344 | |||
|- | |||
| '''Br_GW''' || '''7''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>5</sup>''' || '''216.285''' | |||
|- | |||
| Br_sv_GW || 25 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>5</sup> || 475.692 | |||
|- | |||
| '''Kr_GW''' || '''8''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup>''' || '''252.232''' | |||
|- | |||
| '''Rb_sv_GW''' || '''9''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>1</sup>''' || '''221.197''' | |||
|- | |||
| '''Sr_sv_GW''' || '''10''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>2</sup>''' || '''224.817''' | |||
|- | |||
| '''Y_sv_GW''' || '''11''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>3</sup>''' || '''339.758''' | |||
|- | |||
| '''Zr_sv_GW''' || '''12''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>4</sup>''' || '''346.364''' | |||
|- | |||
| '''Nb_sv_GW''' || '''13''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>5</sup>''' || '''353.872''' | |||
|- | |||
| '''Mo_sv_GW''' || '''14''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>6</sup>''' || '''344.914''' | |||
|- | |||
| '''Tc_sv_GW''' || '''15''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>7</sup>''' || '''351.044''' | |||
|- | |||
| '''Ru_sv_GW''' || '''16''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>8</sup>''' || '''348.106''' | |||
|- | |||
| Rh_GW || 9 || 4<i>d</i><sup>8</sup> 5<i>s</i><sup>1</sup> || 247.408 | |||
|- | |||
| '''Rh_sv_GW''' || '''17''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>9</sup>''' || '''351.206''' | |||
|- | |||
| Pd_GW || 10 || 4<i>d</i><sup>9</sup> 5<i>s</i><sup>1</sup> || 250.925 | |||
|- | |||
| '''Pd_sv_GW''' || '''18''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup>''' || '''356.093''' | |||
|- | |||
| Ag_GW || 11 || 4<i>d</i><sup>10</sup> 5<i>s</i><sup>1</sup> || 249.844 | |||
|- | |||
| '''Ag_sv_GW''' || '''19''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>11</sup>''' || '''354.43''' | |||
|- | |||
| Cd_GW || 12 || 4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> || 254.045 | |||
|- | |||
| '''Cd_sv_GW''' || '''20''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup>''' || '''361.806''' | |||
|- | |||
| '''In_d_GW''' || '''13''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>1</sup>''' || '''278.624''' | |||
|- | |||
| In_sv_GW || 21 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>1</sup> || 366.771 | |||
|- | |||
| '''Sn_d_GW''' || '''14''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>2</sup>''' || '''260.066''' | |||
|- | |||
| Sn_sv_GW || 22 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>2</sup> || 368.778 | |||
|- | |||
| Sb_GW || 5 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>3</sup> || 172.069 | |||
|- | |||
| '''Sb_d_GW''' || '''15''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>3</sup>''' || '''263.1''' | |||
|- | |||
| Sb_sv_GW || 23 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>3</sup> || 372.491 | |||
|- | |||
| '''Te_GW''' || '''6''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>4</sup>''' || '''174.982''' | |||
|- | |||
| Te_sv_GW || 24 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>4</sup> || 376.618 | |||
|- | |||
| '''I_GW''' || '''7''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>5</sup>''' || '''175.647''' | |||
|- | |||
| I_sv_GW || 25 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>5</sup> || 381.674 | |||
|- | |||
| '''Xe_GW''' || '''8''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup>''' || '''179.547''' | |||
|- | |||
| Xe_sv_GW || 26 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> || 400.476 | |||
|- | |||
| '''Cs_sv_GW''' || '''9''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup>''' || '''198.101''' | |||
|- | |||
| '''Ba_sv_GW''' || '''10''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>2</sup>''' || '''237.515''' | |||
|- | |||
| '''La_GW''' || '''11''' || '''4<i>f</i><sup>0.2</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.8</sup> 6<i>s</i><sup>2</sup>''' || '''313.688''' | |||
|- | |||
| '''Ce_GW''' || '''12''' || '''4<i>f</i><sup>1</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''304.625''' | |||
|- | |||
| '''Hf_sv_GW''' || '''12''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>4</sup>''' || '''282.964''' | |||
|- | |||
| '''Ta_sv_GW''' || '''13''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>5</sup>''' || '''286.008''' | |||
|- | |||
| '''W_sv_GW''' || '''14''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>6</sup>''' || '''317.132''' | |||
|- | |||
| '''Re_sv_GW''' || '''15''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>7</sup>''' || '''317.012''' | |||
|- | |||
| '''Os_sv_GW''' || '''16''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>8</sup>''' || '''319.773''' | |||
|- | |||
| '''Ir_sv_GW''' || '''17''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>9</sup>''' || '''319.843''' | |||
|- | |||
| Pt_GW || 10 || 5<i>d</i><sup>9</sup> 6<i>s</i><sup>1</sup> || 248.716 | |||
|- | |||
| '''Pt_sv_GW''' || '''18''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>10</sup>''' || '''323.669''' | |||
|- | |||
| Au_GW || 11 || 5<i>d</i><sup>10</sup> 6<i>s</i><sup>1</sup> || 248.344 | |||
|- | |||
| '''Au_sv_GW''' || '''19''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>11</sup>''' || '''306.658''' | |||
|- | |||
| '''Hg_sv_GW''' || '''20''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup>''' || '''312.028''' | |||
|- | |||
| '''Tl_d_GW''' || '''15''' || '''5<i>s</i><sup>2</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>1</sup>''' || '''237.053''' | |||
|- | |||
| Tl_sv_GW || 21 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>1</sup> || 316.583 | |||
|- | |||
| '''Pb_d_GW''' || '''16''' || '''5<i>s</i><sup>2</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>2</sup>''' || '''237.809''' | |||
|- | |||
| Pb_sv_GW || 22 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>2</sup> || 317.193 | |||
|- | |||
| Bi_GW || 5 || 6<i>s</i><sup>2</sup> 6<i>p</i><sup>3</sup> || 146.53 | |||
|- | |||
| '''Bi_d_GW''' || '''17''' || '''5<i>s</i><sup>2</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>3</sup>''' || '''261.876''' | |||
|- | |||
| Bi_sv_GW || 23 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>3</sup> || 323.513 | |||
|- | |||
| '''Po_d_GW''' || '''18''' || '''5<i>s</i><sup>2</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>4</sup>''' || '''267.847''' | |||
|- | |||
| Po_sv_GW || 24 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>4</sup> || 326.618 | |||
|- | |||
| '''At_d_GW''' || '''17''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>5</sup>''' || '''266.251''' | |||
|- | |||
| At_sv_GW || 25 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>5</sup> || 328.529 | |||
|- | |||
| '''Rn_d_GW''' || '''18''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup>''' || '''268.495''' | |||
|- | |||
| Rn_sv_GW || 26 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> || 331.173 | |||
|} | |||
===potpaw.52=== | ===potpaw.52=== | ||
PBE and LDA PAW datasets version 52, including early GW variety (snapshot 19-04-2012). | PBE and LDA PAW datasets version 52, including early GW variety (snapshot 19-04-2012). | ||
When read by VASP these files yield identical results as the files distributed in 2012. The POTCAR files, however, differ from previous versions: | When read by VASP these files yield identical results as the files distributed in 2012. The POTCAR files, however, differ from previous versions: | ||
Line 47: | Line 2,624: | ||
#For PBE GW the TITLE string has been updated from PAW to PAW_PBE. | #For PBE GW the TITLE string has been updated from PAW to PAW_PBE. | ||
#HASH key added to all POTCAR files. | #HASH key added to all POTCAR files. | ||
{{NB|mind|The C_GW_new, N_GW_new, O_GW_new, and F_GW_new [[POTCAR]] files, use the f-pseudopotential as local potential and possess d-projectors. In contrast, the C_GW, N_GW, O_GW, and F_GW [[POTCAR]] files use the d-pseudopotential as local potential and possess no d-projectors. Calculations usually converge faster with respect to the energy cutoff [[ENMAX]] using the C_GW, N_GW, O_GW, and G_GW potentials. Whether the new potentials possess a precision advantage over the old potentials is not entirely clear. In theory, they should be more precise for correlated wavefunction calculations. However, in practice, the improvements seem modest and often do not justify the greater computational load.}} | |||
====Standard potentials==== | |||
:{| class="wikitable sortable mw-collapsible mw-collapsed" | |||
| colspan="4" style="text-align:center"| List of LDA potentials | |||
|- | |||
! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] | |||
=== | |- | ||
| '''H''' || '''1''' || '''1<i>s</i><sup>1</sup>''' || '''250.0''' | |||
|- | |||
| H.25 || 0.25 || 1<i>s</i><sup>0.25</sup> || 250.0 | |||
|- | |||
| H.33 || 0.33 || 1<i>s</i><sup>0.33</sup> || 250.0 | |||
|- | |||
| H.42 || 0.42 || 1<i>s</i><sup>0.42</sup> || 250.0 | |||
|- | |||
| H.5 || 0.5 || 1<i>s</i><sup>0.5</sup> || 250.0 | |||
|- | |||
| H.58 || 0.58 || 1<i>s</i><sup>0.58</sup> || 250.0 | |||
|- | |||
| H.66 || 0.66 || 1<i>s</i><sup>0.66</sup> || 250.0 | |||
|- | |||
| H.75 || 0.75 || 1<i>s</i><sup>0.75</sup> || 250.0 | |||
|- | |||
| H1.25 || 1.25 || 1<i>s</i><sup>1.25</sup> || 250.0 | |||
|- | |||
| H1.33 || 1.33 || 1<i>s</i><sup>1.33</sup> || 250.0 | |||
|- | |||
| H1.5 || 1.5 || 1<i>s</i><sup>1.5</sup> || 250.0 | |||
|- | |||
| H1.66 || 1.66 || 1<i>s</i><sup>1.66</sup> || 250.0 | |||
|- | |||
| H1.75 || 1.75 || 1<i>s</i><sup>1.75</sup> || 250.0 | |||
|- | |||
| H_AE || 1 || || 1000.0 | |||
|- | |||
| H_h || 1 || 1<i>s</i><sup>1</sup> || 700.0 | |||
|- | |||
| H_s || 1 || 1<i>s</i><sup>1</sup> || 200.0 | |||
|- | |||
| '''He''' || '''2''' || '''1<i>s</i><sup>2</sup>''' || '''477.779''' | |||
|- | |||
| Li || 1 || 2<i>s</i><sup>1</sup> || 140.0 | |||
|- | |||
| '''Li_sv''' || '''3''' || '''1<i>s</i><sup>2</sup> 2<i>s</i><sup>1</sup>''' || '''498.387''' | |||
|- | |||
| '''Be''' || '''2''' || '''2<i>s</i><sup>1.9999</sup> 2<i>p</i><sup>0.001</sup>''' || '''247.951''' | |||
|- | |||
| Be_sv || 4 || 1<i>s</i><sup>2</sup> 2<i>s</i><sup>1.9999</sup> 2<i>p</i><sup>0.001</sup> || 308.45 | |||
|- | |||
| '''B''' || '''3''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup>''' || '''318.762''' | |||
|- | |||
| B_h || 3 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup> || 700.0 | |||
|- | |||
| B_s || 3 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup> || 269.251 | |||
|- | |||
| '''C''' || '''4''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup>''' || '''400.0''' | |||
|- | |||
| C_h || 4 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup> || 700.0 | |||
|- | |||
| C_s || 4 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup> || 273.704 | |||
|- | |||
| '''N''' || '''5''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup>''' || '''400.0''' | |||
|- | |||
| N_h || 5 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup> || 700.0 | |||
|- | |||
| N_s || 5 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup> || 279.424 | |||
|- | |||
| '''O''' || '''6''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup>''' || '''400.0''' | |||
|- | |||
| O_h || 6 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup> || 700.0 | |||
|- | |||
| O_s || 6 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup> || 282.604 | |||
|- | |||
| '''F''' || '''7''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>5</sup>''' || '''400.0''' | |||
|- | |||
| F_h || 7 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>5</sup> || 700.0 | |||
|- | |||
| F_s || 7 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>5</sup> || 289.647 | |||
|- | |||
| '''Ne''' || '''8''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup>''' || '''343.403''' | |||
|- | |||
| Na || 1 || 3<i>s</i><sup>1</sup> || 101.956 | |||
|- | |||
| '''Na_pv''' || '''7''' || '''2<i>p</i><sup>6</sup> 3<i>s</i><sup>1</sup>''' || '''259.494''' | |||
|- | |||
| Na_sv || 9 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> 3<i>s</i><sup>1</sup> || 644.874 | |||
|- | |||
| '''Mg''' || '''2''' || '''3<i>s</i><sup>1.999</sup> 3<i>p</i><sup>0.001</sup>''' || '''213.415''' | |||
|- | |||
| Mg_pv || 8 || 2<i>p</i><sup>6</sup> 3<i>s</i><sup>2</sup> || 403.538 | |||
|- | |||
| Mg_sv || 10 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> 3<i>s</i><sup>2</sup> || 473.54 | |||
|- | |||
| '''Al''' || '''3''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>1</sup>''' || '''240.957''' | |||
|- | |||
| '''Si''' || '''4''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>2</sup>''' || '''245.704''' | |||
|- | |||
| '''P''' || '''5''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>3</sup>''' || '''255.155''' | |||
|- | |||
| P_h || 5 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>3</sup> || 390.903 | |||
|- | |||
| '''S''' || '''6''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>4</sup>''' || '''258.602''' | |||
|- | |||
| S_h || 6 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>4</sup> || 402.84 | |||
|- | |||
| '''Cl''' || '''7''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>5</sup>''' || '''262.25''' | |||
|- | |||
| Cl_h || 7 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>5</sup> || 409.272 | |||
|- | |||
| '''Ar''' || '''8''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup>''' || '''266.101''' | |||
|- | |||
| K_pv || 7 || 3<i>p</i><sup>6</sup> 4<i>s</i><sup>1</sup> || 116.596 | |||
|- | |||
| '''K_sv''' || '''9''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 4<i>s</i><sup>1</sup>''' || '''259.279''' | |||
|- | |||
| Ca_pv || 8 || 3<i>p</i><sup>6</sup> 4<i>s</i><sup>2</sup> || 119.552 | |||
|- | |||
| '''Ca_sv''' || '''10''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 4<i>s</i><sup>2</sup>''' || '''266.727''' | |||
|- | |||
| Sc || 3 || 3<i>d</i><sup>2</sup> 4<i>s</i><sup>1</sup> || 155.006 | |||
|- | |||
| '''Sc_sv''' || '''11''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>2</sup> 4<i>s</i><sup>1</sup>''' || '''222.7''' | |||
|- | |||
| Ti || 4 || 3<i>d</i><sup>3</sup> 4<i>s</i><sup>1</sup> || 178.52 | |||
|- | |||
| Ti_pv || 10 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>3</sup> 4<i>s</i><sup>1</sup> || 222.435 | |||
|- | |||
| '''Ti_sv''' || '''12''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>3</sup> 4<i>s</i><sup>1</sup>''' || '''274.719''' | |||
|- | |||
| V || 5 || 3<i>d</i><sup>4</sup> 4<i>s</i><sup>1</sup> || 192.706 | |||
|- | |||
| V_pv || 11 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>4</sup> 4<i>s</i><sup>1</sup> || 263.722 | |||
|- | |||
| '''V_sv''' || '''13''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>4</sup> 4<i>s</i><sup>1</sup>''' || '''263.722''' | |||
|- | |||
| Cr || 6 || 3<i>d</i><sup>5</sup> 4<i>s</i><sup>1</sup> || 227.202 | |||
|- | |||
| '''Cr_pv''' || '''12''' || '''3<i>p</i><sup>6</sup> 3<i>d</i><sup>5</sup> 4<i>s</i><sup>1</sup>''' || '''265.753''' | |||
|- | |||
| Cr_sv || 14 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>5</sup> 4<i>s</i><sup>1</sup> || 395.443 | |||
|- | |||
| Mn || 7 || 3<i>d</i><sup>6</sup> 4<i>s</i><sup>1</sup> || 269.944 | |||
|- | |||
| '''Mn_pv''' || '''13''' || '''3<i>p</i><sup>6</sup> 3<i>d</i><sup>6</sup> 4<i>s</i><sup>1</sup>''' || '''269.944''' | |||
|- | |||
| Mn_sv || 15 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>6</sup> 4<i>s</i><sup>1</sup> || 387.112 | |||
|- | |||
| '''Fe''' || '''8''' || '''3<i>d</i><sup>7</sup> 4<i>s</i><sup>1</sup>''' || '''267.969''' | |||
|- | |||
| Fe_pv || 14 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>7</sup> 4<i>s</i><sup>1</sup> || 293.303 | |||
|- | |||
| Fe_sv || 16 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>7</sup> 4<i>s</i><sup>1</sup> || 390.513 | |||
|- | |||
| '''Co''' || '''9''' || '''3<i>d</i><sup>8</sup> 4<i>s</i><sup>1</sup>''' || '''268.056''' | |||
|- | |||
| Co_pv || 15 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>8</sup> 4<i>s</i><sup>1</sup> || 270.871 | |||
|- | |||
| Co_sv || 17 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>8</sup> 4<i>s</i><sup>1</sup> || 390.343 | |||
|- | |||
| '''Ni''' || '''10''' || '''3<i>d</i><sup>9</sup> 4<i>s</i><sup>1</sup>''' || '''269.618''' | |||
|- | |||
| Ni_pv || 16 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>9</sup> 4<i>s</i><sup>1</sup> || 367.726 | |||
|- | |||
| '''Cu''' || '''11''' || '''3<i>d</i><sup>10</sup> 4<i>s</i><sup>1</sup>''' || '''295.521''' | |||
|- | |||
| Cu_pv || 17 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>1</sup> || 368.406 | |||
|- | |||
| '''Zn''' || '''12''' || '''3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup>''' || '''276.847''' | |||
|- | |||
| Ga || 3 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup> || 134.8 | |||
|- | |||
| '''Ga_d''' || '''13''' || '''3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup>''' || '''282.829''' | |||
|- | |||
| Ga_h || 13 || 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup> || 404.723 | |||
|- | |||
| Ge || 4 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>2</sup> || 173.969 | |||
|- | |||
| '''Ge_d''' || '''14''' || '''3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>2</sup>''' || '''310.448''' | |||
|- | |||
| Ge_h || 14 || 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>2</sup> || 410.604 | |||
|- | |||
| '''As''' || '''5''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>3</sup>''' || '''208.87''' | |||
|- | |||
| As_d || 15 || 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>3</sup> || 288.762 | |||
|- | |||
| '''Se''' || '''6''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>4</sup>''' || '''211.602''' | |||
|- | |||
| '''Br''' || '''7''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>5</sup>''' || '''216.224''' | |||
|- | |||
| '''Kr''' || '''8''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup>''' || '''185.392''' | |||
|- | |||
| Rb_pv || 7 || 4<i>p</i><sup>6</sup> 4<i>d</i><sup>0.001</sup> 5<i>s</i><sup>0.999</sup> || 122.21 | |||
|- | |||
| '''Rb_sv''' || '''9''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>0.001</sup> 5<i>s</i><sup>0.999</sup>''' || '''220.215''' | |||
|- | |||
| '''Sr_sv''' || '''10''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>0.001</sup> 5<i>s</i><sup>1.999</sup>''' || '''226.327''' | |||
|- | |||
| '''Y_sv''' || '''11''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>2</sup> 5<i>s</i><sup>1</sup>''' || '''202.554''' | |||
|- | |||
| '''Zr_sv''' || '''12''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>3</sup> 5<i>s</i><sup>1</sup>''' || '''230.037''' | |||
|- | |||
| Nb_pv || 11 || 4<i>p</i><sup>6</sup> 4<i>d</i><sup>4</sup> 5<i>s</i><sup>1</sup> || 207.263 | |||
|- | |||
| '''Nb_sv''' || '''13''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>4</sup> 5<i>s</i><sup>1</sup>''' || '''293.304''' | |||
|- | |||
| Mo || 6 || 4<i>d</i><sup>5</sup> 5<i>s</i><sup>1</sup> || 224.535 | |||
|- | |||
| Mo_pv || 12 || 4<i>p</i><sup>6</sup> 4<i>d</i><sup>5</sup> 5<i>s</i><sup>1</sup> || 224.535 | |||
|- | |||
| '''Mo_sv''' || '''14''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>5</sup> 5<i>s</i><sup>1</sup>''' || '''236.514''' | |||
|- | |||
| Tc || 7 || 4<i>d</i><sup>6</sup> 5<i>s</i><sup>1</sup> || 228.636 | |||
|- | |||
| '''Tc_pv''' || '''13''' || '''4<i>p</i><sup>6</sup> 4<i>d</i><sup>6</sup> 5<i>s</i><sup>1</sup>''' || '''263.345''' | |||
|- | |||
| Tc_sv || 15 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>6</sup> 5<i>s</i><sup>1</sup> || 318.479 | |||
|- | |||
| Ru || 8 || 4<i>d</i><sup>7</sup> 5<i>s</i><sup>1</sup> || 213.221 | |||
|- | |||
| '''Ru_pv''' || '''14''' || '''4<i>p</i><sup>6</sup> 4<i>d</i><sup>7</sup> 5<i>s</i><sup>1</sup>''' || '''239.907''' | |||
|- | |||
| Ru_sv || 16 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>7</sup> 5<i>s</i><sup>1</sup> || 318.687 | |||
|- | |||
| Rh || 9 || 4<i>d</i><sup>8</sup> 5<i>s</i><sup>1</sup> || 228.926 | |||
|- | |||
| '''Rh_pv''' || '''15''' || '''4<i>p</i><sup>6</sup> 4<i>d</i><sup>8</sup> 5<i>s</i><sup>1</sup>''' || '''247.321''' | |||
|- | |||
| '''Pd''' || '''10''' || '''4<i>d</i><sup>9</sup> 5<i>s</i><sup>1</sup>''' || '''250.832''' | |||
|- | |||
| Pd_pv || 16 || 4<i>p</i><sup>6</sup> 4<i>d</i><sup>9</sup> 5<i>s</i><sup>1</sup> || 250.832 | |||
|- | |||
| '''Ag''' || '''11''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>1</sup>''' || '''249.752''' | |||
|- | |||
| Ag_pv || 17 || 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup> 5<i>s</i><sup>1</sup> || 297.68 | |||
|- | |||
| '''Cd''' || '''12''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup>''' || '''274.265''' | |||
|- | |||
| In || 3 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>1</sup> || 96.062 | |||
|- | |||
| '''In_d''' || '''13''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>1</sup>''' || '''239.196''' | |||
|- | |||
| Sn || 4 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>2</sup> || 103.318 | |||
|- | |||
| '''Sn_d''' || '''14''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>2</sup>''' || '''241.107''' | |||
|- | |||
| '''Sb''' || '''5''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>3</sup>''' || '''172.301''' | |||
|- | |||
| '''Te''' || '''6''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>4</sup>''' || '''175.144''' | |||
|- | |||
| '''I''' || '''7''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>5</sup>''' || '''175.712''' | |||
|- | |||
| '''Xe''' || '''8''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup>''' || '''153.021''' | |||
|- | |||
| '''Cs_sv''' || '''9''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 6<i>s</i><sup>1</sup>''' || '''220.727''' | |||
|- | |||
| '''Ba_sv''' || '''10''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.001</sup> 6<i>s</i><sup>1.999</sup>''' || '''186.981''' | |||
|- | |||
| '''La''' || '''11''' || '''4<i>f</i><sup>0.0001</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.9999</sup> 6<i>s</i><sup>2</sup>''' || '''219.044''' | |||
|- | |||
| La_s || 9 || 4<i>f</i><sup>0.0001</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.9999</sup> 6<i>s</i><sup>2</sup> || 136.594 | |||
|- | |||
| '''Ce''' || '''12''' || '''4<i>f</i><sup>1</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''273.088''' | |||
|- | |||
| Ce_h || 12 || 4<i>f</i><sup>1</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 299.927 | |||
|- | |||
| Hf || 4 || 5<i>d</i><sup>3</sup> 6<i>s</i><sup>1</sup> || 220.431 | |||
|- | |||
| '''Hf_pv''' || '''10''' || '''5<i>p</i><sup>6</sup> 5<i>d</i><sup>3</sup> 6<i>s</i><sup>1</sup>''' || '''220.431''' | |||
|- | |||
| Hf_sv || 12 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>4</sup> || 237.414 | |||
|- | |||
| Ta || 5 || 5<i>d</i><sup>4</sup> 6<i>s</i><sup>1</sup> || 223.759 | |||
|- | |||
| '''Ta_pv''' || '''11''' || '''5<i>p</i><sup>6</sup> 5<i>d</i><sup>4</sup> 6<i>s</i><sup>1</sup>''' || '''223.759''' | |||
|- | |||
| W || 6 || 5<i>d</i><sup>5</sup> 6<i>s</i><sup>1</sup> || 223.126 | |||
|- | |||
| W_pv || 12 || 5<i>p</i><sup>6</sup> 5<i>d</i><sup>5</sup> 6<i>s</i><sup>1</sup> || 223.126 | |||
|- | |||
| '''Re''' || '''7''' || '''5<i>d</i><sup>6</sup> 6<i>s</i><sup>1</sup>''' || '''226.25''' | |||
|- | |||
| Re_pv || 13 || 5<i>p</i><sup>6</sup> 5<i>d</i><sup>6</sup> 6<i>s</i><sup>1</sup> || 226.25 | |||
|- | |||
| '''Os''' || '''8''' || '''5<i>d</i><sup>7</sup> 6<i>s</i><sup>1</sup>''' || '''228.023''' | |||
|- | |||
| Os_pv || 14 || 5<i>p</i><sup>6</sup> 5<i>d</i><sup>7</sup> 6<i>s</i><sup>1</sup> || 228.023 | |||
|- | |||
| '''Ir''' || '''9''' || '''5<i>d</i><sup>8</sup> 6<i>s</i><sup>1</sup>''' || '''210.837''' | |||
|- | |||
| '''Pt''' || '''10''' || '''5<i>d</i><sup>9</sup> 6<i>s</i><sup>1</sup>''' || '''230.228''' | |||
|- | |||
| Pt_pv || 16 || 5<i>p</i><sup>6</sup> 5<i>d</i><sup>9</sup> 6<i>s</i><sup>1</sup> || 294.53 | |||
|- | |||
| '''Au''' || '''11''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>1</sup>''' || '''229.869''' | |||
|- | |||
| '''Hg''' || '''12''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup>''' || '''233.142''' | |||
|- | |||
| Tl || 3 || 6<i>s</i><sup>2</sup> 6<i>p</i><sup>1</sup> || 90.239 | |||
|- | |||
| '''Tl_d''' || '''13''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>1</sup>''' || '''237.001''' | |||
|- | |||
| Pb || 4 || 6<i>s</i><sup>2</sup> 6<i>p</i><sup>2</sup> || 98.039 | |||
|- | |||
| '''Pb_d''' || '''14''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>2</sup>''' || '''237.817''' | |||
|- | |||
| Bi || 5 || 6<i>s</i><sup>2</sup> 6<i>p</i><sup>3</sup> || 105.071 | |||
|- | |||
| '''Bi_d''' || '''15''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>3</sup>''' || '''242.856''' | |||
|- | |||
| Po || 6 || 6<i>s</i><sup>2</sup> 6<i>p</i><sup>4</sup> || 159.801 | |||
|- | |||
| '''Po_d''' || '''16''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>4</sup>''' || '''264.606''' | |||
|- | |||
| '''At''' || '''7''' || '''6<i>s</i><sup>2</sup> 6<i>p</i><sup>5</sup>''' || '''161.481''' | |||
|- | |||
| At_d || 17 || 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>5</sup> || 266.303 | |||
|- | |||
| '''Rn''' || '''8''' || '''6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup>''' || '''152.086''' | |||
|- | |||
| '''Fr_sv''' || '''9''' || '''6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 7<i>s</i><sup>1</sup>''' || '''214.489''' | |||
|- | |||
| '''Ra_sv''' || '''10''' || '''6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 7<i>s</i><sup>2</sup>''' || '''237.216''' | |||
|- | |||
| '''Ac''' || '''11''' || '''5<i>f</i><sup>0.0001</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>0.9999</sup> 7<i>s</i><sup>2</sup>''' || '''170.048''' | |||
|- | |||
| '''Th''' || '''12''' || '''5<i>f</i><sup>1</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>1</sup> 7<i>s</i><sup>2</sup>''' || '''247.389''' | |||
|- | |||
| Th_s || 10 || 5<i>f</i><sup>1</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>1</sup> 7<i>s</i><sup>2</sup> || 169.575 | |||
|- | |||
| '''Pa''' || '''13''' || '''5<i>f</i><sup>1</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup>''' || '''252.31''' | |||
|- | |||
| Pa_s || 11 || 5<i>f</i><sup>1</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup> || 193.642 | |||
|- | |||
| '''U''' || '''14''' || '''5<i>f</i><sup>2</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup>''' || '''252.603''' | |||
|- | |||
| U_s || 14 || 5<i>f</i><sup>2</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup> || 209.218 | |||
|- | |||
| '''Np''' || '''15''' || '''5<i>f</i><sup>3</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup>''' || '''254.349''' | |||
|- | |||
| Np_s || 15 || 5<i>f</i><sup>3</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup> || 213.932 | |||
|- | |||
| '''Pu''' || '''16''' || '''5<i>f</i><sup>4</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup>''' || '''254.436''' | |||
|- | |||
| Pu_s || 16 || 5<i>f</i><sup>4</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup> || 211.493 | |||
|- | |||
| '''Am''' || '''17''' || '''5<i>f</i><sup>5</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup>''' || '''255.953''' | |||
|- | |||
| '''Cm''' || '''18''' || '''5<i>f</i><sup>6</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup>''' || '''258.027''' | |||
|} | |||
:{| class="wikitable sortable mw-collapsible mw-collapsed" | |||
| colspan="4" style="text-align:center"| List of PBE potentials | |||
|- | |||
! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] | |||
|- | |||
| '''H''' || '''1''' || '''1<i>s</i><sup>1</sup>''' || '''250.0''' | |||
|- | |||
| H.25 || 0.25 || 1<i>s</i><sup>0.25</sup> || 250.0 | |||
|- | |||
| H.33 || 0.33 || 1<i>s</i><sup>0.33</sup> || 250.0 | |||
|- | |||
| H.42 || 0.42 || 1<i>s</i><sup>0.42</sup> || 250.0 | |||
|- | |||
| H.5 || 0.5 || 1<i>s</i><sup>0.5</sup> || 250.0 | |||
|- | |||
| H.58 || 0.58 || 1<i>s</i><sup>0.58</sup> || 250.0 | |||
|- | |||
| H.66 || 0.66 || 1<i>s</i><sup>0.66</sup> || 250.0 | |||
|- | |||
| H.75 || 0.75 || 1<i>s</i><sup>0.75</sup> || 250.0 | |||
|- | |||
| H1.25 || 1.25 || 1<i>s</i><sup>1.25</sup> || 457.521 | |||
|- | |||
| H1.33 || 1.33 || 1<i>s</i><sup>1.33</sup> || 250.0 | |||
|- | |||
| H1.5 || 1.5 || 1<i>s</i><sup>1.5</sup> || 250.0 | |||
|- | |||
| H1.66 || 1.66 || 1<i>s</i><sup>1.66</sup> || 250.0 | |||
|- | |||
| H1.75 || 1.75 || 1<i>s</i><sup>1.75</sup> || 250.0 | |||
|- | |||
| H_AE || 1 || || 1000.0 | |||
|- | |||
| H_h || 1 || 1<i>s</i><sup>1</sup> || 700.0 | |||
|- | |||
| H_s || 1 || 1<i>s</i><sup>1</sup> || 200.0 | |||
|- | |||
| '''He''' || '''2''' || '''1<i>s</i><sup>2</sup>''' || '''478.896''' | |||
|- | |||
| Li || 1 || 2<i>s</i><sup>1</sup> || 140.0 | |||
|- | |||
| '''Li_sv''' || '''3''' || '''1<i>s</i><sup>2</sup> 2<i>s</i><sup>1</sup>''' || '''499.034''' | |||
|- | |||
| '''Be''' || '''2''' || '''2<i>s</i><sup>1.99</sup> 2<i>p</i><sup>0.01</sup>''' || '''247.543''' | |||
|- | |||
| Be_sv || 4 || 1<i>s</i><sup>2</sup> 2<i>s</i><sup>1.99</sup> 2<i>p</i><sup>0.01</sup> || 308.768 | |||
|- | |||
| '''B''' || '''3''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup>''' || '''318.614''' | |||
|- | |||
| B_h || 3 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup> || 700.0 | |||
|- | |||
| B_s || 3 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup> || 269.245 | |||
|- | |||
| '''C''' || '''4''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup>''' || '''400.0''' | |||
|- | |||
| C_h || 4 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup> || 700.0 | |||
|- | |||
| C_s || 4 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup> || 273.911 | |||
|- | |||
| '''N''' || '''5''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup>''' || '''400.0''' | |||
|- | |||
| N_h || 5 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup> || 700.0 | |||
|- | |||
| N_s || 5 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup> || 279.692 | |||
|- | |||
| '''O''' || '''6''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup>''' || '''400.0''' | |||
|- | |||
| O_h || 6 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup> || 700.0 | |||
|- | |||
| O_s || 6 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup> || 282.853 | |||
|- | |||
| '''F''' || '''7''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>5</sup>''' || '''400.0''' | |||
|- | |||
| F_h || 7 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>5</sup> || 700.0 | |||
|- | |||
| F_s || 7 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>5</sup> || 289.837 | |||
|- | |||
| '''Ne''' || '''8''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup>''' || '''343.606''' | |||
|- | |||
| Na || 1 || 3<i>s</i><sup>1</sup> || 101.968 | |||
|- | |||
| '''Na_pv''' || '''7''' || '''2<i>p</i><sup>6</sup> 3<i>s</i><sup>1</sup>''' || '''259.561''' | |||
|- | |||
| Na_sv || 9 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> 3<i>s</i><sup>1</sup> || 645.64 | |||
|- | |||
| '''Mg''' || '''2''' || '''3<i>s</i><sup>2</sup>''' || '''126.143''' | |||
|- | |||
| Mg_pv || 8 || 2<i>p</i><sup>6</sup> 3<i>s</i><sup>2</sup> || 403.929 | |||
|- | |||
| Mg_sv || 10 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> 3<i>s</i><sup>2</sup> || 495.223 | |||
|- | |||
| '''Al''' || '''3''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>1</sup>''' || '''240.3''' | |||
|- | |||
| '''Si''' || '''4''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>2</sup>''' || '''245.345''' | |||
|- | |||
| '''P''' || '''5''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>3</sup>''' || '''255.04''' | |||
|- | |||
| P_h || 5 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>3</sup> || 390.202 | |||
|- | |||
| '''S''' || '''6''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>4</sup>''' || '''258.689''' | |||
|- | |||
| S_h || 6 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>4</sup> || 402.436 | |||
|- | |||
| '''Cl''' || '''7''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>5</sup>''' || '''262.472''' | |||
|- | |||
| Cl_h || 7 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>5</sup> || 409.136 | |||
|- | |||
| '''Ar''' || '''8''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup>''' || '''266.408''' | |||
|- | |||
| K_pv || 7 || 3<i>p</i><sup>6</sup> 4<i>s</i><sup>1</sup> || 116.731 | |||
|- | |||
| '''K_sv''' || '''9''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 4<i>s</i><sup>1</sup>''' || '''259.264''' | |||
|- | |||
| Ca_pv || 8 || 3<i>p</i><sup>6</sup> 4<i>s</i><sup>2</sup> || 119.559 | |||
|- | |||
| '''Ca_sv''' || '''10''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 4<i>s</i><sup>2</sup>''' || '''266.622''' | |||
|- | |||
| Sc || 3 || 3<i>d</i><sup>2</sup> 4<i>s</i><sup>1</sup> || 154.763 | |||
|- | |||
| '''Sc_sv''' || '''11''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>2</sup> 4<i>s</i><sup>1</sup>''' || '''222.66''' | |||
|- | |||
| Ti || 4 || 3<i>d</i><sup>3</sup> 4<i>s</i><sup>1</sup> || 178.33 | |||
|- | |||
| Ti_pv || 10 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>3</sup> 4<i>s</i><sup>1</sup> || 222.335 | |||
|- | |||
| '''Ti_sv''' || '''12''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>3</sup> 4<i>s</i><sup>1</sup>''' || '''274.61''' | |||
|- | |||
| V || 5 || 3<i>d</i><sup>4</sup> 4<i>s</i><sup>1</sup> || 192.543 | |||
|- | |||
| V_pv || 11 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>4</sup> 4<i>s</i><sup>1</sup> || 263.673 | |||
|- | |||
| '''V_sv''' || '''13''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>4</sup> 4<i>s</i><sup>1</sup>''' || '''263.673''' | |||
|- | |||
| Cr || 6 || 3<i>d</i><sup>5</sup> 4<i>s</i><sup>1</sup> || 227.08 | |||
|- | |||
| '''Cr_pv''' || '''12''' || '''3<i>p</i><sup>6</sup> 3<i>d</i><sup>5</sup> 4<i>s</i><sup>1</sup>''' || '''265.681''' | |||
|- | |||
| Cr_sv || 14 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>5</sup> 4<i>s</i><sup>1</sup> || 395.471 | |||
|- | |||
| Mn || 7 || 3<i>d</i><sup>6</sup> 4<i>s</i><sup>1</sup> || 269.864 | |||
|- | |||
| '''Mn_pv''' || '''13''' || '''3<i>p</i><sup>6</sup> 3<i>d</i><sup>6</sup> 4<i>s</i><sup>1</sup>''' || '''269.864''' | |||
|- | |||
| Mn_sv || 15 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>6</sup> 4<i>s</i><sup>1</sup> || 387.187 | |||
|- | |||
| '''Fe''' || '''8''' || '''3<i>d</i><sup>7</sup> 4<i>s</i><sup>1</sup>''' || '''267.882''' | |||
|- | |||
| Fe_pv || 14 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>7</sup> 4<i>s</i><sup>1</sup> || 293.238 | |||
|- | |||
| Fe_sv || 16 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>7</sup> 4<i>s</i><sup>1</sup> || 390.558 | |||
|- | |||
| '''Co''' || '''9''' || '''3<i>d</i><sup>8</sup> 4<i>s</i><sup>1</sup>''' || '''267.968''' | |||
|- | |||
| Co_pv || 15 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>8</sup> 4<i>s</i><sup>1</sup> || 271.042 | |||
|- | |||
| Co_sv || 17 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>8</sup> 4<i>s</i><sup>1</sup> || 390.362 | |||
|- | |||
| '''Ni''' || '''10''' || '''3<i>d</i><sup>9</sup> 4<i>s</i><sup>1</sup>''' || '''269.532''' | |||
|- | |||
| Ni_pv || 16 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>9</sup> 4<i>s</i><sup>1</sup> || 367.986 | |||
|- | |||
| '''Cu''' || '''11''' || '''3<i>d</i><sup>10</sup> 4<i>s</i><sup>1</sup>''' || '''295.446''' | |||
|- | |||
| Cu_pv || 17 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>1</sup> || 368.648 | |||
|- | |||
| '''Zn''' || '''12''' || '''3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup>''' || '''276.723''' | |||
|- | |||
| Ga || 3 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup> || 134.678 | |||
|- | |||
| '''Ga_d''' || '''13''' || '''3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup>''' || '''282.691''' | |||
|- | |||
| Ga_h || 13 || 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup> || 404.601 | |||
|- | |||
| Ge || 4 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>2</sup> || 173.807 | |||
|- | |||
| '''Ge_d''' || '''14''' || '''3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>2</sup>''' || '''310.294''' | |||
|- | |||
| Ge_h || 14 || 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>2</sup> || 410.425 | |||
|- | |||
| '''As''' || '''5''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>3</sup>''' || '''208.702''' | |||
|- | |||
| As_d || 15 || 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>3</sup> || 288.651 | |||
|- | |||
| '''Se''' || '''6''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>4</sup>''' || '''211.555''' | |||
|- | |||
| '''Br''' || '''7''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>5</sup>''' || '''216.285''' | |||
|- | |||
| '''Kr''' || '''8''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup>''' || '''185.331''' | |||
|- | |||
| Rb_pv || 7 || 4<i>p</i><sup>6</sup> 4<i>d</i><sup>0.001</sup> 5<i>s</i><sup>0.999</sup> || 121.882 | |||
|- | |||
| '''Rb_sv''' || '''9''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>0.001</sup> 5<i>s</i><sup>0.999</sup>''' || '''220.112''' | |||
|- | |||
| '''Sr_sv''' || '''10''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>0.001</sup> 5<i>s</i><sup>1.999</sup>''' || '''229.353''' | |||
|- | |||
| '''Y_sv''' || '''11''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>2</sup> 5<i>s</i><sup>1</sup>''' || '''202.626''' | |||
|- | |||
| '''Zr_sv''' || '''12''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>3</sup> 5<i>s</i><sup>1</sup>''' || '''229.898''' | |||
|- | |||
| Nb_pv || 11 || 4<i>p</i><sup>6</sup> 4<i>d</i><sup>4</sup> 5<i>s</i><sup>1</sup> || 208.608 | |||
|- | |||
| '''Nb_sv''' || '''13''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>4</sup> 5<i>s</i><sup>1</sup>''' || '''293.235''' | |||
|- | |||
| Mo || 6 || 4<i>d</i><sup>5</sup> 5<i>s</i><sup>1</sup> || 224.584 | |||
|- | |||
| Mo_pv || 12 || 4<i>p</i><sup>6</sup> 4<i>d</i><sup>5</sup> 5<i>s</i><sup>1</sup> || 224.584 | |||
|- | |||
| '''Mo_sv''' || '''14''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>5</sup> 5<i>s</i><sup>1</sup>''' || '''242.676''' | |||
|- | |||
| Tc || 7 || 4<i>d</i><sup>6</sup> 5<i>s</i><sup>1</sup> || 228.694 | |||
|- | |||
| '''Tc_pv''' || '''13''' || '''4<i>p</i><sup>6</sup> 4<i>d</i><sup>6</sup> 5<i>s</i><sup>1</sup>''' || '''263.523''' | |||
|- | |||
| Tc_sv || 15 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>6</sup> 5<i>s</i><sup>1</sup> || 318.703 | |||
|- | |||
| Ru || 8 || 4<i>d</i><sup>7</sup> 5<i>s</i><sup>1</sup> || 213.271 | |||
|- | |||
| '''Ru_pv''' || '''14''' || '''4<i>p</i><sup>6</sup> 4<i>d</i><sup>7</sup> 5<i>s</i><sup>1</sup>''' || '''240.049''' | |||
|- | |||
| Ru_sv || 16 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>7</sup> 5<i>s</i><sup>1</sup> || 318.855 | |||
|- | |||
| Rh || 9 || 4<i>d</i><sup>8</sup> 5<i>s</i><sup>1</sup> || 228.996 | |||
|- | |||
| '''Rh_pv''' || '''15''' || '''4<i>p</i><sup>6</sup> 4<i>d</i><sup>8</sup> 5<i>s</i><sup>1</sup>''' || '''247.408''' | |||
|- | |||
| '''Pd''' || '''10''' || '''4<i>d</i><sup>9</sup> 5<i>s</i><sup>1</sup>''' || '''250.925''' | |||
|- | |||
| Pd_pv || 16 || 4<i>p</i><sup>6</sup> 4<i>d</i><sup>9</sup> 5<i>s</i><sup>1</sup> || 250.925 | |||
|- | |||
| '''Ag''' || '''11''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>1</sup>''' || '''249.844''' | |||
|- | |||
| Ag_pv || 17 || 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup> 5<i>s</i><sup>1</sup> || 297.865 | |||
|- | |||
| '''Cd''' || '''12''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup>''' || '''274.336''' | |||
|- | |||
| In || 3 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>1</sup> || 95.934 | |||
|- | |||
| '''In_d''' || '''13''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>1</sup>''' || '''239.211''' | |||
|- | |||
| Sn || 4 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>2</sup> || 103.236 | |||
|- | |||
| '''Sn_d''' || '''14''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>2</sup>''' || '''241.083''' | |||
|- | |||
| '''Sb''' || '''5''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>3</sup>''' || '''172.069''' | |||
|- | |||
| '''Te''' || '''6''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>4</sup>''' || '''174.982''' | |||
|- | |||
| '''I''' || '''7''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>5</sup>''' || '''175.647''' | |||
|- | |||
| '''Xe''' || '''8''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup>''' || '''153.118''' | |||
|- | |||
| '''Cs_sv''' || '''9''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 6<i>s</i><sup>1</sup>''' || '''220.318''' | |||
|- | |||
| '''Ba_sv''' || '''10''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.01</sup> 6<i>s</i><sup>1.99</sup>''' || '''187.181''' | |||
|- | |||
| '''La''' || '''11''' || '''4<i>f</i><sup>0.0001</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>0.9999</sup> 6<i>s</i><sup>2</sup>''' || '''219.292''' | |||
|- | |||
| La_s || 9 || 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 136.53 | |||
|- | |||
| '''Ce''' || '''12''' || '''4<i>f</i><sup>1</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''273.042''' | |||
|- | |||
| Ce_3 || 11 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 176.506 | |||
|- | |||
| Ce_h || 12 || 4<i>f</i><sup>1</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 299.9 | |||
|- | |||
| Pr || 13 || 4<i>f</i><sup>2</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 272.941 | |||
|- | |||
| '''Pr_3''' || '''11''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''181.719''' | |||
|- | |||
| Nd || 14 || 4<i>f</i><sup>3</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 253.189 | |||
|- | |||
| '''Nd_3''' || '''11''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''182.619''' | |||
|- | |||
| Pm || 15 || 4<i>f</i><sup>4</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 258.627 | |||
|- | |||
| '''Pm_3''' || '''11''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''176.959''' | |||
|- | |||
| Sm || 16 || 4<i>f</i><sup>5</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 257.515 | |||
|- | |||
| '''Sm_3''' || '''11''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''177.087''' | |||
|- | |||
| Eu || 17 || 4<i>f</i><sup>7</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 6<i>s</i><sup>2</sup> || 249.668 | |||
|- | |||
| '''Eu_2''' || '''8''' || '''5<i>p</i><sup>6</sup> 6<i>s</i><sup>2</sup>''' || '''99.328''' | |||
|- | |||
| Eu_3 || 9 || 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 129.057 | |||
|- | |||
| Gd || 18 || 4<i>f</i><sup>7</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 256.472 | |||
|- | |||
| '''Gd_3''' || '''9''' || '''5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''154.332''' | |||
|- | |||
| Tb || 19 || 4<i>f</i><sup>8</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 264.824 | |||
|- | |||
| '''Tb_3''' || '''9''' || '''5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''155.613''' | |||
|- | |||
| Dy || 20 || 4<i>f</i><sup>9</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 255.467 | |||
|- | |||
| '''Dy_3''' || '''9''' || '''5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''155.713''' | |||
|- | |||
| Ho || 21 || 4<i>f</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 257.168 | |||
|- | |||
| '''Ho_3''' || '''9''' || '''5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''154.137''' | |||
|- | |||
| Er || 22 || 4<i>f</i><sup>11</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 298.116 | |||
|- | |||
| Er_2 || 8 || 5<i>p</i><sup>6</sup> 6<i>s</i><sup>2</sup> || 119.75 | |||
|- | |||
| '''Er_3''' || '''9''' || '''5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''155.037''' | |||
|- | |||
| Tm || 23 || 4<i>f</i><sup>12</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 257.42 | |||
|- | |||
| '''Tm_3''' || '''9''' || '''5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''149.221''' | |||
|- | |||
| Yb || 24 || 4<i>f</i><sup>14</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 6<i>s</i><sup>2</sup> || 253.028 | |||
|- | |||
| '''Yb_2''' || '''8''' || '''5<i>p</i><sup>6</sup> 6<i>s</i><sup>2</sup>''' || '''112.578''' | |||
|- | |||
| Lu || 25 || 4<i>f</i><sup>14</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup> || 255.695 | |||
|- | |||
| '''Lu_3''' || '''9''' || '''5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''154.992''' | |||
|- | |||
| Hf || 4 || 5<i>d</i><sup>3</sup> 6<i>s</i><sup>1</sup> || 220.334 | |||
|- | |||
| '''Hf_pv''' || '''10''' || '''5<i>p</i><sup>6</sup> 5<i>d</i><sup>3</sup> 6<i>s</i><sup>1</sup>''' || '''220.334''' | |||
|- | |||
| Hf_sv || 12 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>4</sup> || 237.444 | |||
|- | |||
| Ta || 5 || 5<i>d</i><sup>4</sup> 6<i>s</i><sup>1</sup> || 223.667 | |||
|- | |||
| '''Ta_pv''' || '''11''' || '''5<i>p</i><sup>6</sup> 5<i>d</i><sup>4</sup> 6<i>s</i><sup>1</sup>''' || '''223.667''' | |||
|- | |||
| W || 6 || 5<i>d</i><sup>5</sup> 6<i>s</i><sup>1</sup> || 223.057 | |||
|- | |||
| W_pv || 12 || 5<i>p</i><sup>6</sup> 5<i>d</i><sup>5</sup> 6<i>s</i><sup>1</sup> || 223.057 | |||
|- | |||
| '''Re''' || '''7''' || '''5<i>d</i><sup>6</sup> 6<i>s</i><sup>1</sup>''' || '''226.216''' | |||
|- | |||
| Re_pv || 13 || 5<i>p</i><sup>6</sup> 5<i>d</i><sup>6</sup> 6<i>s</i><sup>1</sup> || 226.216 | |||
|- | |||
| '''Os''' || '''8''' || '''5<i>d</i><sup>7</sup> 6<i>s</i><sup>1</sup>''' || '''228.022''' | |||
|- | |||
| Os_pv || 14 || 5<i>p</i><sup>6</sup> 5<i>d</i><sup>7</sup> 6<i>s</i><sup>1</sup> || 228.022 | |||
|- | |||
| '''Ir''' || '''9''' || '''5<i>d</i><sup>8</sup> 6<i>s</i><sup>1</sup>''' || '''210.864''' | |||
|- | |||
| '''Pt''' || '''10''' || '''5<i>d</i><sup>9</sup> 6<i>s</i><sup>1</sup>''' || '''230.283''' | |||
|- | |||
| Pt_pv || 16 || 5<i>p</i><sup>6</sup> 5<i>d</i><sup>9</sup> 6<i>s</i><sup>1</sup> || 294.607 | |||
|- | |||
| '''Au''' || '''11''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>1</sup>''' || '''229.943''' | |||
|- | |||
| '''Hg''' || '''12''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup>''' || '''233.204''' | |||
|- | |||
| Tl || 3 || 6<i>s</i><sup>2</sup> 6<i>p</i><sup>1</sup> || 90.14 | |||
|- | |||
| '''Tl_d''' || '''13''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>1</sup>''' || '''237.053''' | |||
|- | |||
| Pb || 4 || 6<i>s</i><sup>2</sup> 6<i>p</i><sup>2</sup> || 97.973 | |||
|- | |||
| '''Pb_d''' || '''14''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>2</sup>''' || '''237.835''' | |||
|- | |||
| Bi || 5 || 6<i>s</i><sup>2</sup> 6<i>p</i><sup>3</sup> || 105.037 | |||
|- | |||
| '''Bi_d''' || '''15''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>3</sup>''' || '''242.839''' | |||
|- | |||
| Po || 6 || 6<i>s</i><sup>2</sup> 6<i>p</i><sup>4</sup> || 159.707 | |||
|- | |||
| '''Po_d''' || '''16''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>4</sup>''' || '''264.565''' | |||
|- | |||
| '''At''' || '''7''' || '''6<i>s</i><sup>2</sup> 6<i>p</i><sup>5</sup>''' || '''161.43''' | |||
|- | |||
| At_d || 17 || 5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>5</sup> || 266.251 | |||
|- | |||
| '''Rn''' || '''8''' || '''6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup>''' || '''152.121''' | |||
|- | |||
| '''Fr_sv''' || '''9''' || '''6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 7<i>s</i><sup>1</sup>''' || '''214.54''' | |||
|- | |||
| '''Ra_sv''' || '''10''' || '''6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 7<i>s</i><sup>2</sup>''' || '''237.367''' | |||
|- | |||
| '''Ac''' || '''11''' || '''6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>1</sup> 7<i>s</i><sup>2</sup>''' || '''172.351''' | |||
|- | |||
| '''Th''' || '''12''' || '''5<i>f</i><sup>1</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>1</sup> 7<i>s</i><sup>2</sup>''' || '''247.306''' | |||
|- | |||
| Th_s || 10 || 5<i>f</i><sup>1</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>1</sup> 7<i>s</i><sup>2</sup> || 169.363 | |||
|- | |||
| '''Pa''' || '''13''' || '''5<i>f</i><sup>1</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup>''' || '''252.193''' | |||
|- | |||
| Pa_s || 11 || 5<i>f</i><sup>1</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup> || 193.466 | |||
|- | |||
| '''U''' || '''14''' || '''5<i>f</i><sup>2</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup>''' || '''252.502''' | |||
|- | |||
| U_s || 14 || 5<i>f</i><sup>2</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup> || 209.23 | |||
|- | |||
| '''Np''' || '''15''' || '''5<i>f</i><sup>3</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup>''' || '''254.26''' | |||
|- | |||
| Np_s || 15 || 5<i>f</i><sup>3</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup> || 207.713 | |||
|- | |||
| '''Pu''' || '''16''' || '''5<i>f</i><sup>4</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup>''' || '''254.353''' | |||
|- | |||
| Pu_s || 16 || 5<i>f</i><sup>4</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup> || 207.83 | |||
|- | |||
| '''Am''' || '''17''' || '''5<i>f</i><sup>5</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup>''' || '''255.875''' | |||
|- | |||
| '''Cm''' || '''18''' || '''5<i>f</i><sup>6</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>6</sup> 6<i>d</i><sup>2</sup> 7<i>s</i><sup>2</sup>''' || '''257.953''' | |||
|} | |||
====GW potentials==== | |||
:{| class="wikitable sortable mw-collapsible mw-collapsed" | |||
| colspan="4" style="text-align:center"| List of LDA potentials | |||
|- | |||
! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] | |||
|- | |||
| '''H_GW''' || '''1''' || '''1<i>s</i><sup>1</sup>''' || '''300.0''' | |||
|- | |||
| H_h_GW || 1 || 1<i>s</i><sup>1</sup> || 700.0 | |||
|- | |||
| '''He_GW''' || '''2''' || '''1<i>s</i><sup>2</sup>''' || '''404.806''' | |||
|- | |||
| Li_AE_GW || 3 || 1<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup> || 433.253 | |||
|- | |||
| Li_GW || 1 || 2<i>s</i><sup>1</sup> || 112.417 | |||
|- | |||
| '''Li_sv_GW''' || '''3''' || '''1<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup>''' || '''433.253''' | |||
|- | |||
| Be_GW || 2 || 2<i>s</i><sup>1.9999</sup> 2<i>p</i><sup>0.001</sup> || 247.951 | |||
|- | |||
| '''Be_sv_GW''' || '''4''' || '''1<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup>''' || '''536.216''' | |||
|- | |||
| '''B_GW''' || '''3''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup>''' || '''318.762''' | |||
|- | |||
| '''C_GW''' || '''4''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup>''' || '''413.992''' | |||
|- | |||
| C_GW_new || 4 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup> || 413.992 | |||
|- | |||
| '''N_GW''' || '''5''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup>''' || '''420.681''' | |||
|- | |||
| N_GW_new || 5 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup> || 420.681 | |||
|- | |||
| N_s_GW || 5 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup> || 296.222 | |||
|- | |||
| '''O_GW''' || '''6''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup>''' || '''414.315''' | |||
|- | |||
| O_GW_new || 6 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup> || 433.745 | |||
|- | |||
| O_s_GW || 6 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup> || 334.366 | |||
|- | |||
| '''F_GW''' || '''7''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>5</sup>''' || '''487.335''' | |||
|- | |||
| F_GW_new || 7 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>5</sup> || 487.335 | |||
|- | |||
| '''Ne_GW''' || '''8''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup>''' || '''317.594''' | |||
|- | |||
| Ne_GW_soft || 8 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> || 317.594 | |||
|- | |||
| '''Na_sv_GW''' || '''9''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> 3<i>d</i><sup>1</sup>''' || '''260.372''' | |||
|- | |||
| Mg_GW || 2 || 3<i>s</i><sup>2</sup> || 126.671 | |||
|- | |||
| Mg_pv_GW || 8 || 2<i>p</i><sup>6</sup> 3<i>s</i><sup>2</sup> || 403.538 | |||
|- | |||
| '''Mg_sv_GW''' || '''10''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> 3<i>d</i><sup>2</sup>''' || '''430.099''' | |||
|- | |||
| '''Al_GW''' || '''3''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>1</sup>''' || '''240.957''' | |||
|- | |||
| Al_sv_GW || 11 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> 3<i>s</i><sup>2</sup> 3<i>p</i><sup>1</sup> || 411.007 | |||
|- | |||
| '''Si_GW''' || '''4''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>2</sup>''' || '''245.704''' | |||
|- | |||
| Si_sv_GW || 12 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> 3<i>s</i><sup>2</sup> 3<i>p</i><sup>2</sup> || 546.548 | |||
|- | |||
| '''P_GW''' || '''5''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>3</sup>''' || '''255.155''' | |||
|- | |||
| '''S_GW''' || '''6''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>4</sup>''' || '''258.602''' | |||
|- | |||
| '''Cl_GW''' || '''7''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>5</sup>''' || '''262.25''' | |||
|- | |||
| '''Ar_GW''' || '''8''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup>''' || '''266.101''' | |||
|- | |||
| '''K_sv_GW''' || '''9''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>1</sup>''' || '''248.606''' | |||
|- | |||
| '''Ca_sv_GW''' || '''10''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>2</sup>''' || '''281.209''' | |||
|- | |||
| '''Sc_sv_GW''' || '''11''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>3</sup>''' || '''284.878''' | |||
|- | |||
| '''Ti_sv_GW''' || '''12''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>4</sup>''' || '''285.665''' | |||
|- | |||
| '''V_sv_GW''' || '''13''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>5</sup>''' || '''322.537''' | |||
|- | |||
| '''Cr_sv_GW''' || '''14''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>6</sup>''' || '''327.752''' | |||
|- | |||
| Mn_GW || 7 || 3<i>d</i><sup>6</sup> 4<i>s</i><sup>1</sup> || 278.537 | |||
|- | |||
| '''Mn_sv_GW''' || '''15''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>7</sup>''' || '''357.618''' | |||
|- | |||
| Fe_GW || 8 || 3<i>d</i><sup>7</sup> 4<i>s</i><sup>1</sup> || 321.044 | |||
|- | |||
| '''Fe_sv_GW''' || '''16''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>8</sup>''' || '''364.41''' | |||
|- | |||
| Co_GW || 9 || 3<i>d</i><sup>8</sup> 4<i>s</i><sup>1</sup> || 323.447 | |||
|- | |||
| '''Co_sv_GW''' || '''17''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>9</sup>''' || '''363.483''' | |||
|- | |||
| Ni_GW || 10 || 3<i>d</i><sup>9</sup> 4<i>s</i><sup>1</sup> || 357.352 | |||
|- | |||
| '''Ni_sv_GW''' || '''18''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup>''' || '''413.158''' | |||
|- | |||
| Cu_GW || 11 || 3<i>d</i><sup>10</sup> 4<i>s</i><sup>1</sup> || 417.032 | |||
|- | |||
| Cu_pv_GW || 17 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>1</sup> || 466.991 | |||
|- | |||
| Zn_GW || 12 || 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> || 328.312 | |||
|- | |||
| Zn_pv_GW || 18 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> || 360.353 | |||
|- | |||
| '''Zn_sv_GW''' || '''20''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>12</sup>''' || '''496.249''' | |||
|- | |||
| Ga_GW || 3 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup> || 134.8 | |||
|- | |||
| '''Ga_d_GW''' || '''13''' || '''3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup>''' || '''404.723''' | |||
|- | |||
| Ga_pv_GW || 19 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup> || 422.753 | |||
|- | |||
| Ga_sv_GW || 21 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup> || 503.451 | |||
|- | |||
| Ge_GW || 4 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>2</sup> || 173.969 | |||
|- | |||
| '''Ge_d_GW''' || '''14''' || '''3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>2</sup>''' || '''310.448''' | |||
|- | |||
| Ge_sv_GW || 22 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>2</sup> || 454.654 | |||
|- | |||
| '''As_GW''' || '''5''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>3</sup>''' || '''208.87''' | |||
|- | |||
| '''Se_GW''' || '''6''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>4</sup>''' || '''211.602''' | |||
|- | |||
| '''Br_GW''' || '''7''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>5</sup>''' || '''216.224''' | |||
|- | |||
| '''Kr_GW''' || '''8''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup>''' || '''185.392''' | |||
|- | |||
| '''Rb_sv_GW''' || '''9''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>1</sup>''' || '''220.92''' | |||
|- | |||
| '''Sr_sv_GW''' || '''10''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>2</sup>''' || '''224.532''' | |||
|- | |||
| '''Y_sv_GW''' || '''11''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>3</sup>''' || '''229.027''' | |||
|- | |||
| '''Zr_sv_GW''' || '''12''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>4</sup>''' || '''282.169''' | |||
|- | |||
| '''Nb_sv_GW''' || '''13''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>5</sup>''' || '''285.574''' | |||
|- | |||
| '''Mo_sv_GW''' || '''14''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>6</sup>''' || '''311.692''' | |||
|- | |||
| '''Tc_sv_GW''' || '''15''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>7</sup>''' || '''317.903''' | |||
|- | |||
| Ru_pv_GW || 14 || 4<i>p</i><sup>6</sup> 4<i>d</i><sup>7</sup> 5<i>s</i><sup>1</sup> || 239.907 | |||
|- | |||
| '''Ru_sv_GW''' || '''16''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>8</sup>''' || '''320.997''' | |||
|- | |||
| Rh_GW || 9 || 4<i>d</i><sup>8</sup> 5<i>s</i><sup>1</sup> || 247.321 | |||
|- | |||
| Rh_pv_GW || 15 || 4<i>p</i><sup>6</sup> 4<i>d</i><sup>8</sup> 5<i>s</i><sup>1</sup> || 247.321 | |||
|- | |||
| '''Rh_sv_GW''' || '''17''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>9</sup>''' || '''319.891''' | |||
|- | |||
| Pd_GW || 10 || 4<i>d</i><sup>9</sup> 5<i>s</i><sup>1</sup> || 250.832 | |||
|- | |||
| Ag_GW || 11 || 4<i>d</i><sup>10</sup> 5<i>s</i><sup>1</sup> || 249.752 | |||
|- | |||
| Cd_GW || 12 || 4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> || 253.99 | |||
|- | |||
| Cd_pv_GW || 18 || 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> || 396.576 | |||
|- | |||
| '''Cd_sv_GW''' || '''20''' || '''4<i>s</i><sup>4</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup>''' || '''650.91''' | |||
|- | |||
| '''In_d_GW''' || '''13''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>1</sup>''' || '''278.582''' | |||
|- | |||
| '''Sn_d_GW''' || '''14''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>2</sup>''' || '''260.086''' | |||
|- | |||
| Sb_GW || 5 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>3</sup> || 172.301 | |||
|- | |||
| '''Sb_d_GW''' || '''15''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>3</sup>''' || '''263.147''' | |||
|- | |||
| '''Te_GW''' || '''6''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>4</sup>''' || '''175.144''' | |||
|- | |||
| '''I_GW''' || '''7''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>5</sup>''' || '''175.712''' | |||
|- | |||
| '''Xe_GW''' || '''8''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup>''' || '''179.528''' | |||
|- | |||
| '''Cs_sv_GW''' || '''9''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup>''' || '''198.012''' | |||
|- | |||
| '''Ba_sv_GW''' || '''10''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>2</sup>''' || '''237.484''' | |||
|- | |||
| '''Ce_GW''' || '''12''' || '''4<i>f</i><sup>1</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''304.649''' | |||
|- | |||
| '''Hf_sv_GW''' || '''12''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>4</sup>''' || '''282.716''' | |||
|- | |||
| '''Ta_sv_GW''' || '''13''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>5</sup>''' || '''285.798''' | |||
|- | |||
| '''W_sv_GW''' || '''14''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>6</sup>''' || '''316.943''' | |||
|- | |||
| '''Re_sv_GW''' || '''15''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>7</sup>''' || '''316.85''' | |||
|- | |||
| '''Os_sv_GW''' || '''16''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>8</sup>''' || '''319.628''' | |||
|- | |||
| '''Ir_sv_GW''' || '''17''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>9</sup>''' || '''319.708''' | |||
|- | |||
| Pt_GW || 10 || 5<i>d</i><sup>9</sup> 6<i>s</i><sup>1</sup> || 248.657 | |||
|- | |||
| Pt_pv_GW || 16 || 5<i>p</i><sup>6</sup> 5<i>d</i><sup>9</sup> 6<i>s</i><sup>1</sup> || 248.657 | |||
|- | |||
| '''Pt_sv_GW''' || '''18''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>10</sup>''' || '''323.536''' | |||
|- | |||
| Au_GW || 11 || 5<i>d</i><sup>10</sup> 6<i>s</i><sup>1</sup> || 248.263 | |||
|- | |||
| Au_pv_GW || 17 || 5<i>p</i><sup>6</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>1</sup> || 248.263 | |||
|- | |||
| '''Pb_d_GW''' || '''14''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>2</sup>''' || '''237.793''' | |||
|- | |||
| Bi_GW || 5 || 6<i>s</i><sup>2</sup> 6<i>p</i><sup>3</sup> || 146.628 | |||
|- | |||
| '''Bi_d_GW''' || '''15''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>3</sup>''' || '''242.856''' | |||
|} | |||
:{| class="wikitable sortable mw-collapsible mw-collapsed" | |||
| colspan="4" style="text-align:center"| List of PBE potentials | |||
|- | |||
! Potential name !! Number of valence electrons !! Valence electron configuration !! ENAMX [eV] | |||
|- | |||
| '''H_GW''' || '''1''' || '''1<i>s</i><sup>1</sup>''' || '''300.0''' | |||
|- | |||
| H_h_GW || 1 || 1<i>s</i><sup>1</sup> || 700.0 | |||
|- | |||
| '''He_GW''' || '''2''' || '''1<i>s</i><sup>2</sup>''' || '''405.78''' | |||
|- | |||
| Li_AE_GW || 3 || 1<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup> || 433.699 | |||
|- | |||
| Li_GW || 1 || 2<i>s</i><sup>1</sup> || 112.104 | |||
|- | |||
| '''Li_sv_GW''' || '''3''' || '''1<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup>''' || '''433.699''' | |||
|- | |||
| Be_GW || 2 || 2<i>s</i><sup>1.9999</sup> 2<i>p</i><sup>0.001</sup> || 247.543 | |||
|- | |||
| '''Be_sv_GW''' || '''4''' || '''1<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup>''' || '''537.454''' | |||
|- | |||
| '''B_GW''' || '''3''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>1</sup>''' || '''318.614''' | |||
|- | |||
| '''C_GW''' || '''4''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup>''' || '''413.992''' | |||
|- | |||
| C_GW_new || 4 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>2</sup> || 413.992 | |||
|- | |||
| '''N_GW''' || '''5''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup>''' || '''420.902''' | |||
|- | |||
| N_GW_new || 5 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup> || 420.902 | |||
|- | |||
| N_s_GW || 5 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>3</sup> || 296.495 | |||
|- | |||
| '''O_GW''' || '''6''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup>''' || '''414.635''' | |||
|- | |||
| O_GW_new || 6 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup> || 434.431 | |||
|- | |||
| O_s_GW || 6 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>4</sup> || 334.664 | |||
|- | |||
| '''F_GW''' || '''7''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>5</sup>''' || '''487.698''' | |||
|- | |||
| F_GW_new || 7 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>5</sup> || 487.698 | |||
|- | |||
| '''Ne_GW''' || '''8''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup>''' || '''318.26''' | |||
|- | |||
| Ne_GW_soft || 8 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> || 318.26 | |||
|- | |||
| '''Na_sv_GW''' || '''9''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> 3<i>d</i><sup>1</sup>''' || '''260.065''' | |||
|- | |||
| Mg_GW || 2 || 3<i>s</i><sup>2</sup> || 126.143 | |||
|- | |||
| Mg_pv_GW || 8 || 2<i>p</i><sup>6</sup> 3<i>s</i><sup>2</sup> || 403.929 | |||
|- | |||
| '''Mg_sv_GW''' || '''10''' || '''2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> 3<i>d</i><sup>2</sup>''' || '''429.893''' | |||
|- | |||
| '''Al_GW''' || '''3''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>1</sup>''' || '''240.3''' | |||
|- | |||
| Al_sv_GW || 11 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> 3<i>s</i><sup>2</sup> 3<i>p</i><sup>1</sup> || 411.109 | |||
|- | |||
| '''Si_GW''' || '''4''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>2</sup>''' || '''245.345''' | |||
|- | |||
| Si_sv_GW || 12 || 2<i>s</i><sup>2</sup> 2<i>p</i><sup>6</sup> 3<i>s</i><sup>2</sup> 3<i>p</i><sup>2</sup> || 547.578 | |||
|- | |||
| '''P_GW''' || '''5''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>3</sup>''' || '''255.04''' | |||
|- | |||
| '''S_GW''' || '''6''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>4</sup>''' || '''258.689''' | |||
|- | |||
| '''Cl_GW''' || '''7''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>5</sup>''' || '''262.472''' | |||
|- | |||
| '''Ar_GW''' || '''8''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup>''' || '''266.408''' | |||
|- | |||
| '''K_sv_GW''' || '''9''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>1</sup>''' || '''248.998''' | |||
|- | |||
| '''Ca_sv_GW''' || '''10''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>2</sup>''' || '''281.43''' | |||
|- | |||
| '''Sc_sv_GW''' || '''11''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>3</sup>''' || '''285.066''' | |||
|- | |||
| '''Ti_sv_GW''' || '''12''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>4</sup>''' || '''285.998''' | |||
|- | |||
| '''V_sv_GW''' || '''13''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>5</sup>''' || '''323.07''' | |||
|- | |||
| '''Cr_sv_GW''' || '''14''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>6</sup>''' || '''328.282''' | |||
|- | |||
| Mn_GW || 7 || 3<i>d</i><sup>6</sup> 4<i>s</i><sup>1</sup> || 278.466 | |||
|- | |||
| '''Mn_sv_GW''' || '''15''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>7</sup>''' || '''357.944''' | |||
|- | |||
| Fe_GW || 8 || 3<i>d</i><sup>7</sup> 4<i>s</i><sup>1</sup> || 321.007 | |||
|- | |||
| '''Fe_sv_GW''' || '''16''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>8</sup>''' || '''364.719''' | |||
|- | |||
| Co_GW || 9 || 3<i>d</i><sup>8</sup> 4<i>s</i><sup>1</sup> || 323.4 | |||
|- | |||
| '''Co_sv_GW''' || '''17''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>9</sup>''' || '''363.77''' | |||
|- | |||
| Ni_GW || 10 || 3<i>d</i><sup>9</sup> 4<i>s</i><sup>1</sup> || 357.323 | |||
|- | |||
| '''Ni_sv_GW''' || '''18''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup>''' || '''413.475''' | |||
|- | |||
| Cu_GW || 11 || 3<i>d</i><sup>10</sup> 4<i>s</i><sup>1</sup> || 417.039 | |||
|- | |||
| Cu_pv_GW || 17 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>1</sup> || 467.331 | |||
|- | |||
| Zn_GW || 12 || 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> || 328.191 | |||
|- | |||
| Zn_pv_GW || 18 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> || 360.246 | |||
|- | |||
| '''Zn_sv_GW''' || '''20''' || '''3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>12</sup>''' || '''496.604''' | |||
|- | |||
| Ga_GW || 3 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup> || 134.678 | |||
|- | |||
| '''Ga_d_GW''' || '''13''' || '''3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup>''' || '''404.602''' | |||
|- | |||
| Ga_pv_GW || 19 || 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup> || 423.002 | |||
|- | |||
| Ga_sv_GW || 21 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>1</sup> || 503.418 | |||
|- | |||
| Ge_GW || 4 || 4<i>s</i><sup>2</sup> 4<i>p</i><sup>2</sup> || 173.807 | |||
|- | |||
| '''Ge_d_GW''' || '''14''' || '''3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>2</sup>''' || '''310.294''' | |||
|- | |||
| Ge_sv_GW || 22 || 3<i>s</i><sup>2</sup> 3<i>p</i><sup>6</sup> 3<i>d</i><sup>10</sup> 4<i>s</i><sup>2</sup> 4<i>p</i><sup>2</sup> || 454.489 | |||
|- | |||
| '''As_GW''' || '''5''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>3</sup>''' || '''208.702''' | |||
|- | |||
| '''Se_GW''' || '''6''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>4</sup>''' || '''211.555''' | |||
|- | |||
| '''Br_GW''' || '''7''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>5</sup>''' || '''216.285''' | |||
|- | |||
| '''Kr_GW''' || '''8''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup>''' || '''185.331''' | |||
|- | |||
| '''Rb_sv_GW''' || '''9''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>1</sup>''' || '''221.197''' | |||
|- | |||
| '''Sr_sv_GW''' || '''10''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>2</sup>''' || '''224.817''' | |||
|- | |||
| '''Y_sv_GW''' || '''11''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>3</sup>''' || '''229.276''' | |||
|- | |||
| '''Zr_sv_GW''' || '''12''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>4</sup>''' || '''282.431''' | |||
|- | |||
| '''Nb_sv_GW''' || '''13''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>5</sup>''' || '''285.792''' | |||
|- | |||
| '''Mo_sv_GW''' || '''14''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>6</sup>''' || '''311.905''' | |||
|- | |||
| '''Tc_sv_GW''' || '''15''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>7</sup>''' || '''318.11''' | |||
|- | |||
| Ru_pv_GW || 14 || 4<i>p</i><sup>6</sup> 4<i>d</i><sup>7</sup> 5<i>s</i><sup>1</sup> || 240.049 | |||
|- | |||
| '''Ru_sv_GW''' || '''16''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>8</sup>''' || '''321.2''' | |||
|- | |||
| Rh_GW || 9 || 4<i>d</i><sup>8</sup> 5<i>s</i><sup>1</sup> || 247.408 | |||
|- | |||
| Rh_pv_GW || 15 || 4<i>p</i><sup>6</sup> 4<i>d</i><sup>8</sup> 5<i>s</i><sup>1</sup> || 247.408 | |||
|- | |||
| '''Rh_sv_GW''' || '''17''' || '''4<i>s</i><sup>2</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>9</sup>''' || '''320.091''' | |||
|- | |||
| Pd_GW || 10 || 4<i>d</i><sup>9</sup> 5<i>s</i><sup>1</sup> || 250.925 | |||
|- | |||
| Ag_GW || 11 || 4<i>d</i><sup>10</sup> 5<i>s</i><sup>1</sup> || 249.844 | |||
|- | |||
| Cd_GW || 12 || 4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> || 254.045 | |||
|- | |||
| Cd_pv_GW || 18 || 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> || 396.766 | |||
|- | |||
| '''Cd_sv_GW''' || '''20''' || '''4<i>s</i><sup>4</sup> 4<i>p</i><sup>6</sup> 4<i>d</i><sup>10</sup>''' || '''651.254''' | |||
|- | |||
| '''In_d_GW''' || '''13''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>1</sup>''' || '''278.624''' | |||
|- | |||
| '''Sn_d_GW''' || '''14''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>2</sup>''' || '''260.066''' | |||
|- | |||
| Sb_GW || 5 || 5<i>s</i><sup>2</sup> 5<i>p</i><sup>3</sup> || 172.069 | |||
|- | |||
| '''Sb_d_GW''' || '''15''' || '''4<i>d</i><sup>10</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>3</sup>''' || '''263.1''' | |||
|- | |||
| '''Te_GW''' || '''6''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>4</sup>''' || '''174.982''' | |||
|- | |||
| '''I_GW''' || '''7''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>5</sup>''' || '''175.647''' | |||
|- | |||
| '''Xe_GW''' || '''8''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup>''' || '''179.547''' | |||
|- | |||
| '''Cs_sv_GW''' || '''9''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup>''' || '''198.101''' | |||
|- | |||
| '''Ba_sv_GW''' || '''10''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>2</sup>''' || '''237.515''' | |||
|- | |||
| '''Ce_GW''' || '''12''' || '''4<i>f</i><sup>1</sup> 5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>1</sup> 6<i>s</i><sup>2</sup>''' || '''304.625''' | |||
|- | |||
| '''Hf_sv_GW''' || '''12''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>4</sup>''' || '''282.964''' | |||
|- | |||
| '''Ta_sv_GW''' || '''13''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>5</sup>''' || '''286.008''' | |||
|- | |||
| '''W_sv_GW''' || '''14''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>6</sup>''' || '''317.132''' | |||
|- | |||
| '''Re_sv_GW''' || '''15''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>7</sup>''' || '''317.012''' | |||
|- | |||
| '''Os_sv_GW''' || '''16''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>8</sup>''' || '''319.773''' | |||
|- | |||
| '''Ir_sv_GW''' || '''17''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>9</sup>''' || '''319.843''' | |||
|- | |||
| Pt_GW || 10 || 5<i>d</i><sup>9</sup> 6<i>s</i><sup>1</sup> || 248.716 | |||
|- | |||
| Pt_pv_GW || 16 || 5<i>p</i><sup>6</sup> 5<i>d</i><sup>9</sup> 6<i>s</i><sup>1</sup> || 248.716 | |||
|- | |||
| '''Pt_sv_GW''' || '''18''' || '''5<i>s</i><sup>2</sup> 5<i>p</i><sup>6</sup> 5<i>d</i><sup>10</sup>''' || '''323.669''' | |||
|- | |||
| Au_GW || 11 || 5<i>d</i><sup>10</sup> 6<i>s</i><sup>1</sup> || 248.344 | |||
|- | |||
| Au_pv_GW || 17 || 5<i>p</i><sup>6</sup> 5<i>d</i><sup>10</sup> 6<i>s</i><sup>1</sup> || 248.344 | |||
|- | |||
| '''Pb_d_GW''' || '''14''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>2</sup>''' || '''237.809''' | |||
|- | |||
| Bi_GW || 5 || 6<i>s</i><sup>2</sup> 6<i>p</i><sup>3</sup> || 146.53 | |||
|- | |||
| '''Bi_d_GW''' || '''15''' || '''5<i>d</i><sup>10</sup> 6<i>s</i><sup>2</sup> 6<i>p</i><sup>3</sup>''' || '''242.839''' | |||
|} | |||
===LDA (2010), PW91 (2006) and PBE (2010) PAW potentials=== | ===LDA (2010), PW91 (2006) and PBE (2010) PAW potentials=== | ||
The LDA, PW91 and PBE PAW datasets (snapshot: 05-05-2010, 19-09-2006 and 06-05-2010, respectively). These files are outdated, not supported and only distributed as is. Some VASP feature might yield undesired results with these files (e.g. {{TAG|METAGGA}}). | The LDA, PW91 and PBE PAW datasets (snapshot: 05-05-2010, 19-09-2006 and 06-05-2010, respectively). These files are outdated, not supported and only distributed as is. Some VASP feature might yield undesired results with these files (e.g. {{TAG|METAGGA}}). | ||
==== | |||
: | ====Standard potentials==== | ||
: | :{| class="wikitable sortable mw-collapsible mw-collapsed" | ||
: | | colspan="3" style="text-align:center"| List of LDA potentials | ||
==== | |- | ||
: | ! Potential name !! Number of valence electrons !! ENAMX [eV] | ||
: | |- | ||
| Free || 0 || 250.0 | |||
|- | |||
| '''H''' || '''1''' || '''250.0''' | |||
|- | |||
| H.25 || 0.25 || 419.126 | |||
|- | |||
| H.33 || 0.33 || 250.0 | |||
|- | |||
| H.5 || 0.5 || 250.0 | |||
|- | |||
| H.66 || 0.66 || 250.477 | |||
|- | |||
| H.75 || 0.75 || 250.0 | |||
|- | |||
| H1.25 || 1.25 || 250.0 | |||
|- | |||
| H1.33 || 1.33 || 458.665 | |||
|- | |||
| H1.5 || 1.5 || 250.0 | |||
|- | |||
| H1.66 || 1.66 || 467.584 | |||
|- | |||
| H1.75 || 1.75 || 469.843 | |||
|- | |||
| H_AE || 1 || 1000.0 | |||
|- | |||
| H_h || 1 || 700.0 | |||
|- | |||
| '''He''' || '''2''' || '''477.779''' | |||
|- | |||
| Li || 1 || 140.0 | |||
|- | |||
| '''Li_sv''' || '''3''' || '''498.387''' | |||
|- | |||
| Li_sv_old || 3 || 270.99 | |||
|- | |||
| '''Be''' || '''2''' || '''247.951''' | |||
|- | |||
| Be_sv || 4 || 308.45 | |||
|- | |||
| '''B''' || '''3''' || '''318.762''' | |||
|- | |||
| B_h || 3 || 700.0 | |||
|- | |||
| B_s || 3 || 250.0 | |||
|- | |||
| '''C''' || '''4''' || '''400.0''' | |||
|- | |||
| C_d || 4 || 413.992 | |||
|- | |||
| C_f_AE || 6 || 840.525 | |||
|- | |||
| C_h || 4 || 700.0 | |||
|- | |||
| C_local || 4 || 1047.306 | |||
|- | |||
| C_s || 4 || 250.0 | |||
|- | |||
| '''N''' || '''5''' || '''400.0''' | |||
|- | |||
| N_h || 5 || 700.0 | |||
|- | |||
| N_s || 5 || 250.0 | |||
|- | |||
| '''O''' || '''6''' || '''400.0''' | |||
|- | |||
| O_h || 6 || 700.0 | |||
|- | |||
| O_s || 6 || 282.604 | |||
|- | |||
| '''F''' || '''7''' || '''400.0''' | |||
|- | |||
| F_h || 7 || 700.0 | |||
|- | |||
| F_s || 7 || 250.0 | |||
|- | |||
| '''Ne''' || '''8''' || '''343.403''' | |||
|- | |||
| Ne_AE || 10 || 2744.212 | |||
|- | |||
| Na || 1 || 101.956 | |||
|- | |||
| '''Na_pv''' || '''7''' || '''259.494''' | |||
|- | |||
| Na_sv || 9 || 700.0 | |||
|- | |||
| '''Mg''' || '''2''' || '''210.674''' | |||
|- | |||
| Mg_pv || 8 || 403.538 | |||
|- | |||
| Mg_pv.old || 8 || 265.566 | |||
|- | |||
| Mg_sv || 10 || 473.54 | |||
|- | |||
| '''Al''' || '''3''' || '''240.957''' | |||
|- | |||
| Al_pv || 9 || 370.394 | |||
|- | |||
| Al_s || 3 || 135.119 | |||
|- | |||
| '''Si''' || '''4''' || '''245.704''' | |||
|- | |||
| Si_h || 4 || 339.353 | |||
|- | |||
| Si_nopc || 4 || 245.704 | |||
|- | |||
| '''P''' || '''5''' || '''270.0''' | |||
|- | |||
| P_h || 5 || 390.903 | |||
|- | |||
| '''S''' || '''6''' || '''280.0''' | |||
|- | |||
| S_h || 6 || 402.84 | |||
|- | |||
| '''Cl''' || '''7''' || '''280.0''' | |||
|- | |||
| Cl_h || 7 || 409.272 | |||
|- | |||
| Cl_h_new || 7 || 409.272 | |||
|- | |||
| '''Ar''' || '''8''' || '''266.101''' | |||
|- | |||
| K || 7 || 116.596 | |||
|- | |||
| K_pv || 7 || 116.596 | |||
|- | |||
| '''K_sv''' || '''9''' || '''259.279''' | |||
|- | |||
| Ca_pv || 8 || 150.0 | |||
|- | |||
| '''Ca_sv''' || '''10''' || '''266.727''' | |||
|- | |||
| Sc || 3 || 155.006 | |||
|- | |||
| '''Sc_sv''' || '''11''' || '''222.7''' | |||
|- | |||
| Ti || 4 || 178.52 | |||
|- | |||
| Ti_pv || 10 || 222.435 | |||
|- | |||
| Ti_s || 2 || 141.437 | |||
|- | |||
| '''Ti_sv''' || '''12''' || '''274.719''' | |||
|- | |||
| Ti_sv_new || 12 || 274.719 | |||
|- | |||
| V || 5 || 192.706 | |||
|- | |||
| V_pv || 11 || 263.722 | |||
|- | |||
| '''V_sv''' || '''13''' || '''263.722''' | |||
|- | |||
| Cr || 6 || 227.202 | |||
|- | |||
| '''Cr_pv''' || '''12''' || '''265.753''' | |||
|- | |||
| Mn || 7 || 269.944 | |||
|- | |||
| '''Mn_pv''' || '''13''' || '''269.944''' | |||
|- | |||
| '''Fe''' || '''8''' || '''267.969''' | |||
|- | |||
| Fe_pv || 14 || 293.303 | |||
|- | |||
| Fe_sv || 16 || 390.513 | |||
|- | |||
| '''Co''' || '''9''' || '''268.056''' | |||
|- | |||
| Co_pv || 15 || 415.593 | |||
|- | |||
| '''Ni''' || '''10''' || '''269.618''' | |||
|- | |||
| Ni_h || 10 || 357.352 | |||
|- | |||
| Ni_pv || 16 || 367.726 | |||
|- | |||
| '''Cu''' || '''11''' || '''273.298''' | |||
|- | |||
| Cu_new || 11 || 295.521 | |||
|- | |||
| Cu_pv || 17 || 368.406 | |||
|- | |||
| '''Zn''' || '''12''' || '''276.847''' | |||
|- | |||
| Zn_pv || 18 || 376.385 | |||
|- | |||
| Zn_sv_LDApU || 20 || 725.781 | |||
|- | |||
| Ga || 3 || 134.8 | |||
|- | |||
| Ga_NC2 || 3 || 513.106 | |||
|- | |||
| '''Ga_d''' || '''13''' || '''282.829''' | |||
|- | |||
| Ga_h || 13 || 404.723 | |||
|- | |||
| Ga_s || 3 || 87.077 | |||
|- | |||
| Ge || 4 || 173.969 | |||
|- | |||
| '''Ge_d''' || '''14''' || '''310.448''' | |||
|- | |||
| Ge_h || 14 || 410.604 | |||
|- | |||
| '''As''' || '''5''' || '''208.87''' | |||
|- | |||
| As_NC2 || 5 || 342.549 | |||
|- | |||
| As_d || 15 || 288.762 | |||
|- | |||
| '''Se''' || '''6''' || '''211.602''' | |||
|- | |||
| '''Br''' || '''7''' || '''216.224''' | |||
|- | |||
| '''Kr''' || '''8''' || '''185.392''' | |||
|- | |||
| Rb_pv || 7 || 122.21 | |||
|- | |||
| '''Rb_sv''' || '''9''' || '''220.215''' | |||
|- | |||
| '''Sr_sv''' || '''10''' || '''226.327''' | |||
|- | |||
| '''Y_sv''' || '''11''' || '''211.836''' | |||
|- | |||
| Zr || 4 || 145.4 | |||
|- | |||
| '''Zr_sv''' || '''12''' || '''230.037''' | |||
|- | |||
| Zr_sv_new || 12 || 230.037 | |||
|- | |||
| Nb_pv || 11 || 207.263 | |||
|- | |||
| '''Nb_sv''' || '''13''' || '''293.304''' | |||
|- | |||
| Mo || 6 || 224.535 | |||
|- | |||
| Mo_pv || 12 || 224.535 | |||
|- | |||
| Mo_pv_new || 12 || 224.535 | |||
|- | |||
| '''Mo_sv''' || '''14''' || '''236.514''' | |||
|- | |||
| Tc || 7 || 228.636 | |||
|- | |||
| Tc_new || 7 || 228.636 | |||
|- | |||
| '''Tc_pv''' || '''13''' || '''228.636''' | |||
|- | |||
| Tc_pv_new || 13 || 263.345 | |||
|- | |||
| Ru || 8 || 213.221 | |||
|- | |||
| Ru_new || 8 || 213.221 | |||
|- | |||
| '''Ru_pv''' || '''14''' || '''230.359''' | |||
|- | |||
| Ru_pv_new || 14 || 239.907 | |||
|- | |||
| Rh || 9 || 228.926 | |||
|- | |||
| Rh_new || 9 || 228.926 | |||
|- | |||
| '''Rh_pv''' || '''15''' || '''271.355''' | |||
|- | |||
| Rh_pv_new || 15 || 247.321 | |||
|- | |||
| '''Pd''' || '''10''' || '''250.832''' | |||
|- | |||
| Pd_new || 10 || 250.832 | |||
|- | |||
| Pd_pv || 16 || 270.984 | |||
|- | |||
| Pd_pv_new || 16 || 250.832 | |||
|- | |||
| '''Ag''' || '''11''' || '''249.752''' | |||
|- | |||
| Ag_new || 11 || 249.752 | |||
|- | |||
| '''Cd''' || '''12''' || '''274.265''' | |||
|- | |||
| In || 3 || 96.062 | |||
|- | |||
| '''In_d''' || '''13''' || '''239.196''' | |||
|- | |||
| In_pv || 19 || 241.124 | |||
|- | |||
| Sn || 4 || 103.318 | |||
|- | |||
| '''Sn_d''' || '''14''' || '''241.107''' | |||
|- | |||
| '''Sb''' || '''5''' || '''172.301''' | |||
|- | |||
| Sb_ || 5 || 172.301 | |||
|- | |||
| '''Te''' || '''6''' || '''175.144''' | |||
|- | |||
| Te_rel || 6 || 175.141 | |||
|- | |||
| '''I''' || '''7''' || '''175.712''' | |||
|- | |||
| '''Xe''' || '''8''' || '''153.021''' | |||
|- | |||
| '''Cs_sv''' || '''9''' || '''220.727''' | |||
|- | |||
| '''Ba_sv''' || '''10''' || '''186.981''' | |||
|- | |||
| '''La''' || '''11''' || '''219.044''' | |||
|- | |||
| La_s || 9 || 136.594 | |||
|- | |||
| '''Ce''' || '''12''' || '''299.927''' | |||
|- | |||
| Ce_h || 12 || 299.927 | |||
|- | |||
| Ce_s || 10 || 173.613 | |||
|- | |||
| Hf || 4 || 220.431 | |||
|- | |||
| '''Hf_pv''' || '''10''' || '''220.431''' | |||
|- | |||
| Hf_sv || 12 || 237.414 | |||
|- | |||
| Ta || 5 || 223.759 | |||
|- | |||
| '''Ta_pv''' || '''11''' || '''223.759''' | |||
|- | |||
| W || 6 || 223.126 | |||
|- | |||
| W_pv || 12 || 223.126 | |||
|- | |||
| '''Re''' || '''7''' || '''226.25''' | |||
|- | |||
| Re_pv || 13 || 226.25 | |||
|- | |||
| '''Os''' || '''8''' || '''228.023''' | |||
|- | |||
| Os_pv || 14 || 228.023 | |||
|- | |||
| '''Ir''' || '''9''' || '''210.837''' | |||
|- | |||
| '''Pt''' || '''10''' || '''230.228''' | |||
|- | |||
| Pt_new || 10 || 230.228 | |||
|- | |||
| '''Au''' || '''11''' || '''229.869''' | |||
|- | |||
| Au_new || 11 || 229.869 | |||
|- | |||
| '''Hg''' || '''12''' || '''233.142''' | |||
|- | |||
| Tl || 3 || 90.239 | |||
|- | |||
| '''Tl_d''' || '''13''' || '''237.001''' | |||
|- | |||
| Pb || 4 || 98.039 | |||
|- | |||
| '''Pb_d''' || '''14''' || '''237.817''' | |||
|- | |||
| Pb_dr || 4 || 98.041 | |||
|- | |||
| Bi || 5 || 105.071 | |||
|- | |||
| '''Bi_d''' || '''15''' || '''242.856''' | |||
|- | |||
| Bi_pv || 21 || 309.184 | |||
|- | |||
| Po || 6 || 159.801 | |||
|- | |||
| '''Po_d''' || '''16''' || '''264.606''' | |||
|- | |||
| '''At''' || '''7''' || '''161.481''' | |||
|- | |||
| At_d || 17 || 266.303 | |||
|- | |||
| '''Rn''' || '''8''' || '''152.086''' | |||
|- | |||
| '''Fr_sv''' || '''9''' || '''214.489''' | |||
|- | |||
| '''Ra_sv''' || '''10''' || '''237.216''' | |||
|- | |||
| '''Ac''' || '''11''' || '''170.048''' | |||
|- | |||
| Ac_s || 9 || 119.996 | |||
|- | |||
| '''Th''' || '''12''' || '''247.389''' | |||
|- | |||
| Th_s || 10 || 169.575 | |||
|- | |||
| '''Pa''' || '''13''' || '''252.31''' | |||
|- | |||
| Pa_s || 11 || 193.642 | |||
|- | |||
| '''U''' || '''14''' || '''252.603''' | |||
|- | |||
| U_s || 14 || 209.218 | |||
|- | |||
| '''Np''' || '''15''' || '''254.349''' | |||
|- | |||
| Np_s || 15 || 213.932 | |||
|- | |||
| '''Pu''' || '''16''' || '''254.436''' | |||
|- | |||
| Pu_s || 16 || 211.493 | |||
|} | |||
:{| class="wikitable sortable mw-collapsible mw-collapsed" | |||
| colspan="3" style="text-align:center"| List of PW91 potentials | |||
|- | |||
! Potential name !! Number of valence electrons !! ENAMX [eV] | |||
|- | |||
| '''H''' || '''1''' || '''250.0''' | |||
|- | |||
| H.5 || 0.5 || 250.0 | |||
|- | |||
| H.75 || 0.75 || 250.0 | |||
|- | |||
| H1.25 || 1.25 || 250.0 | |||
|- | |||
| H1.5 || 1.5 || 250.0 | |||
|- | |||
| H_h || 1 || 700.0 | |||
|- | |||
| '''He''' || '''2''' || '''400.0''' | |||
|- | |||
| Li || 1 || 140.0 | |||
|- | |||
| '''Li_sv''' || '''3''' || '''271.798''' | |||
|- | |||
| '''Be''' || '''2''' || '''300.0''' | |||
|- | |||
| Be_sv || 4 || 308.815 | |||
|- | |||
| '''B''' || '''3''' || '''318.644''' | |||
|- | |||
| B_h || 3 || 700.0 | |||
|- | |||
| B_s || 3 || 250.0 | |||
|- | |||
| '''C''' || '''4''' || '''400.0''' | |||
|- | |||
| C_h || 4 || 700.0 | |||
|- | |||
| C_s || 4 || 273.894 | |||
|- | |||
| '''N''' || '''5''' || '''400.0''' | |||
|- | |||
| N_h || 5 || 700.0 | |||
|- | |||
| N_s || 5 || 250.0 | |||
|- | |||
| '''O''' || '''6''' || '''400.0''' | |||
|- | |||
| O_h || 6 || 700.0 | |||
|- | |||
| O_s || 6 || 250.0 | |||
|- | |||
| '''F''' || '''7''' || '''400.0''' | |||
|- | |||
| F_h || 7 || 700.0 | |||
|- | |||
| F_s || 7 || 250.0 | |||
|- | |||
| '''Ne''' || '''8''' || '''343.681''' | |||
|- | |||
| Na || 1 || 81.389 | |||
|- | |||
| '''Na_pv''' || '''7''' || '''300.0''' | |||
|- | |||
| Na_sv || 9 || 700.0 | |||
|- | |||
| '''Mg''' || '''2''' || '''210.083''' | |||
|- | |||
| Mg_pv || 8 || 265.602 | |||
|- | |||
| '''Al''' || '''3''' || '''240.437''' | |||
|- | |||
| Al_h || 3 || 295.008 | |||
|- | |||
| '''Si''' || '''4''' || '''245.435''' | |||
|- | |||
| Si_h || 4 || 380.358 | |||
|- | |||
| '''P''' || '''5''' || '''270.0''' | |||
|- | |||
| P_h || 5 || 390.361 | |||
|- | |||
| '''S''' || '''6''' || '''280.0''' | |||
|- | |||
| S_h || 6 || 402.548 | |||
|- | |||
| '''Cl''' || '''7''' || '''280.0''' | |||
|- | |||
| Cl_h || 7 || 409.2 | |||
|- | |||
| '''Ar''' || '''8''' || '''266.356''' | |||
|- | |||
| K_pv || 7 || 150.0 | |||
|- | |||
| '''K_sv''' || '''9''' || '''259.333''' | |||
|- | |||
| Ca || 2 || 102.811 | |||
|- | |||
| Ca_pv || 8 || 150.0 | |||
|- | |||
| '''Ca_sv''' || '''10''' || '''290.424''' | |||
|- | |||
| Sc || 3 || 154.804 | |||
|- | |||
| '''Sc_sv''' || '''11''' || '''222.696''' | |||
|- | |||
| Ti || 4 || 178.367 | |||
|- | |||
| Ti_pv || 10 || 222.364 | |||
|- | |||
| '''Ti_sv''' || '''12''' || '''274.616''' | |||
|- | |||
| V || 5 || 192.578 | |||
|- | |||
| V_pv || 11 || 263.695 | |||
|- | |||
| '''V_sv''' || '''13''' || '''263.695''' | |||
|- | |||
| Cr || 6 || 227.109 | |||
|- | |||
| '''Cr_pv''' || '''12''' || '''265.704''' | |||
|- | |||
| Mn || 7 || 269.887 | |||
|- | |||
| '''Mn_pv''' || '''13''' || '''269.887''' | |||
|- | |||
| '''Fe''' || '''8''' || '''267.907''' | |||
|- | |||
| Fe_pv || 14 || 293.258 | |||
|- | |||
| Fe_sv || 16 || 390.561 | |||
|- | |||
| '''Co''' || '''9''' || '''267.995''' | |||
|- | |||
| '''Ni''' || '''10''' || '''269.561''' | |||
|- | |||
| Ni_pv || 16 || 367.921 | |||
|- | |||
| '''Cu''' || '''11''' || '''273.246''' | |||
|- | |||
| Cu_pv || 17 || 368.583 | |||
|- | |||
| '''Zn''' || '''12''' || '''276.749''' | |||
|- | |||
| Ga || 3 || 134.733 | |||
|- | |||
| '''Ga_d''' || '''13''' || '''282.718''' | |||
|- | |||
| Ga_h || 13 || 404.633 | |||
|- | |||
| Ge || 4 || 173.845 | |||
|- | |||
| '''Ge_d''' || '''14''' || '''287.594''' | |||
|- | |||
| Ge_h || 14 || 410.475 | |||
|- | |||
| '''As''' || '''5''' || '''208.733''' | |||
|- | |||
| '''Se''' || '''6''' || '''211.557''' | |||
|- | |||
| '''Br''' || '''7''' || '''216.262''' | |||
|- | |||
| '''Kr''' || '''8''' || '''185.301''' | |||
|- | |||
| Rb_pv || 7 || 121.969 | |||
|- | |||
| '''Rb_sv''' || '''9''' || '''220.155''' | |||
|- | |||
| '''Sr_sv''' || '''10''' || '''226.196''' | |||
|- | |||
| '''Y_sv''' || '''11''' || '''211.698''' | |||
|- | |||
| Zr || 4 || 154.655 | |||
|- | |||
| '''Zr_sv''' || '''12''' || '''229.898''' | |||
|- | |||
| Nb_pv || 11 || 207.286 | |||
|- | |||
| '''Nb_sv''' || '''13''' || '''293.199''' | |||
|- | |||
| Mo || 6 || 224.58 | |||
|- | |||
| Mo_pv || 12 || 224.58 | |||
|- | |||
| Tc || 7 || 228.688 | |||
|- | |||
| '''Tc_pv''' || '''13''' || '''228.688''' | |||
|- | |||
| Ru || 8 || 213.271 | |||
|- | |||
| '''Ru_pv''' || '''14''' || '''230.419''' | |||
|- | |||
| Ru_sv || 16 || 325.765 | |||
|- | |||
| Rh || 9 || 228.993 | |||
|- | |||
| '''Rh_pv''' || '''15''' || '''271.449''' | |||
|- | |||
| '''Pd''' || '''10''' || '''250.918''' | |||
|- | |||
| Pd_pv || 16 || 350.0 | |||
|- | |||
| '''Ag''' || '''11''' || '''249.842''' | |||
|- | |||
| '''Cd''' || '''12''' || '''274.325''' | |||
|- | |||
| In || 3 || 95.997 | |||
|- | |||
| '''In_d''' || '''13''' || '''239.209''' | |||
|- | |||
| Sn || 4 || 103.267 | |||
|- | |||
| '''Sn_d''' || '''14''' || '''241.09''' | |||
|- | |||
| '''Sb''' || '''5''' || '''172.1''' | |||
|- | |||
| '''Te''' || '''6''' || '''174.996''' | |||
|- | |||
| '''I''' || '''7''' || '''175.639''' | |||
|- | |||
| '''Xe''' || '''8''' || '''153.081''' | |||
|- | |||
| '''Cs_sv''' || '''9''' || '''220.143''' | |||
|- | |||
| '''Ba_sv''' || '''10''' || '''187.204''' | |||
|- | |||
| '''La''' || '''11''' || '''219.271''' | |||
|- | |||
| La_s || 9 || 136.553 | |||
|- | |||
| '''Ce''' || '''12''' || '''300.014''' | |||
|- | |||
| Ce_3 || 11 || 181.336 | |||
|- | |||
| Ce_s || 10 || 169.178 | |||
|- | |||
| Pr || 13 || 252.521 | |||
|- | |||
| '''Pr_3''' || '''11''' || '''181.693''' | |||
|- | |||
| Nd || 14 || 253.289 | |||
|- | |||
| '''Nd_3''' || '''11''' || '''182.593''' | |||
|- | |||
| Pm || 15 || 258.471 | |||
|- | |||
| '''Pm_3''' || '''11''' || '''183.955''' | |||
|- | |||
| Sm || 16 || 255.347 | |||
|- | |||
| Sm_2 || 10 || 183.22 | |||
|- | |||
| '''Sm_3''' || '''11''' || '''184.729''' | |||
|- | |||
| Eu || 17 || 249.776 | |||
|- | |||
| '''Eu_2''' || '''8''' || '''99.303''' | |||
|- | |||
| Gd || 18 || 256.563 | |||
|- | |||
| '''Gd_3''' || '''9''' || '''154.375''' | |||
|- | |||
| '''Tb_3''' || '''9''' || '''155.659''' | |||
|- | |||
| '''Dy_3''' || '''9''' || '''155.765''' | |||
|- | |||
| '''Ho_3''' || '''9''' || '''154.194''' | |||
|- | |||
| '''Er_3''' || '''9''' || '''155.099''' | |||
|- | |||
| Tm || 23 || 257.516 | |||
|- | |||
| '''Tm_3''' || '''9''' || '''154.002''' | |||
|- | |||
| Yb || 24 || 291.902 | |||
|- | |||
| '''Yb_2''' || '''8''' || '''112.547''' | |||
|- | |||
| '''Lu_3''' || '''9''' || '''155.066''' | |||
|- | |||
| Hf || 4 || 220.361 | |||
|- | |||
| '''Hf_pv''' || '''10''' || '''220.361''' | |||
|- | |||
| Ta || 5 || 223.688 | |||
|- | |||
| '''Ta_pv''' || '''11''' || '''223.688''' | |||
|- | |||
| W || 6 || 223.072 | |||
|- | |||
| W_pv || 12 || 223.072 | |||
|- | |||
| '''Re''' || '''7''' || '''226.223''' | |||
|- | |||
| Re_pv || 13 || 226.223 | |||
|- | |||
| '''Os''' || '''8''' || '''228.022''' | |||
|- | |||
| Os_pv || 14 || 228.022 | |||
|- | |||
| '''Ir''' || '''9''' || '''210.865''' | |||
|- | |||
| '''Pt''' || '''10''' || '''230.277''' | |||
|- | |||
| '''Au''' || '''11''' || '''229.938''' | |||
|- | |||
| '''Hg''' || '''12''' || '''233.196''' | |||
|- | |||
| Tl || 3 || 90.216 | |||
|- | |||
| '''Tl_d''' || '''13''' || '''237.04''' | |||
|- | |||
| Pb || 4 || 98.004 | |||
|- | |||
| '''Pb_d''' || '''14''' || '''237.829''' | |||
|- | |||
| Bi || 5 || 105.043 | |||
|- | |||
| '''Bi_d''' || '''15''' || '''242.843''' | |||
|- | |||
| '''Ac''' || '''11''' || '''169.923''' | |||
|- | |||
| Ac_s || 9 || 119.913 | |||
|- | |||
| '''Th''' || '''12''' || '''247.429''' | |||
|- | |||
| Th_s || 10 || 169.492 | |||
|- | |||
| '''Pa''' || '''13''' || '''252.303''' | |||
|- | |||
| Pa_s || 11 || 193.575 | |||
|- | |||
| '''U''' || '''14''' || '''252.603''' | |||
|- | |||
| U_s || 14 || 209.102 | |||
|- | |||
| '''Np''' || '''15''' || '''254.354''' | |||
|- | |||
| Np_s || 15 || 210.883 | |||
|- | |||
| '''Pu''' || '''16''' || '''254.444''' | |||
|- | |||
| Pu_s || 16 || 211.377 | |||
|} | |||
:{| class="wikitable sortable mw-collapsible mw-collapsed" | |||
| colspan="3" style="text-align:center"| List of PBE potentials | |||
|- | |||
! Potential name !! Number of valence electrons !! ENAMX [eV] | |||
|- | |||
| '''H''' || '''1''' || '''250.0''' | |||
|- | |||
| H.5 || 0.5 || 250.0 | |||
|- | |||
| H.75 || 0.75 || 250.0 | |||
|- | |||
| H1.25 || 1.25 || 250.0 | |||
|- | |||
| H1.5 || 1.5 || 250.0 | |||
|- | |||
| H_h || 1 || 700.0 | |||
|- | |||
| '''He''' || '''2''' || '''478.896''' | |||
|- | |||
| Li || 1 || 140.0 | |||
|- | |||
| '''Li_sv''' || '''3''' || '''499.034''' | |||
|- | |||
| Li_sv2 || 3 || 555.106 | |||
|- | |||
| '''Be''' || '''2''' || '''247.544''' | |||
|- | |||
| Be_sv || 4 || 308.75 | |||
|- | |||
| '''B''' || '''3''' || '''318.606''' | |||
|- | |||
| B_h || 3 || 700.0 | |||
|- | |||
| B_s || 3 || 269.245 | |||
|- | |||
| '''C''' || '''4''' || '''400.0''' | |||
|- | |||
| C_d || 4 || 413.992 | |||
|- | |||
| C_h || 4 || 700.0 | |||
|- | |||
| C_h_nr || 4 || 741.684 | |||
|- | |||
| C_s || 4 || 273.901 | |||
|- | |||
| runelements || 4 || 400.0 | |||
|- | |||
| '''N''' || '''5''' || '''400.0''' | |||
|- | |||
| N_h || 5 || 700.0 | |||
|- | |||
| N_s || 5 || 279.68 | |||
|- | |||
| N_vs || 5 || 279.68 | |||
|- | |||
| '''O''' || '''6''' || '''400.0''' | |||
|- | |||
| O_h || 6 || 700.0 | |||
|- | |||
| O_s || 6 || 282.841 | |||
|- | |||
| O_sv || 8 || 1421.493 | |||
|- | |||
| '''F''' || '''7''' || '''400.0''' | |||
|- | |||
| F_h || 7 || 700.0 | |||
|- | |||
| F_s || 7 || 289.825 | |||
|- | |||
| '''Ne''' || '''8''' || '''343.606''' | |||
|- | |||
| Na || 1 || 101.968 | |||
|- | |||
| '''Na_pv''' || '''7''' || '''259.561''' | |||
|- | |||
| Na_sv || 9 || 700.0 | |||
|- | |||
| '''Mg''' || '''2''' || '''210.012''' | |||
|- | |||
| Mg_new || 2 || 126.143 | |||
|- | |||
| Mg_pv || 8 || 403.929 | |||
|- | |||
| Mg_pv.old || 8 || 265.574 | |||
|- | |||
| Mg_sv || 10 || 495.223 | |||
|- | |||
| '''Al''' || '''3''' || '''240.3''' | |||
|- | |||
| '''Si''' || '''4''' || '''245.345''' | |||
|- | |||
| Si_h || 4 || 380.146 | |||
|- | |||
| Si_h_old || 4 || 380.146 | |||
|- | |||
| Si_nopc || 4 || 245.345 | |||
|- | |||
| runelements_PBE0 || 4 || 245.345 | |||
|- | |||
| '''P''' || '''5''' || '''270.0''' | |||
|- | |||
| P_h || 5 || 390.202 | |||
|- | |||
| '''S''' || '''6''' || '''280.0''' | |||
|- | |||
| S_h || 6 || 402.436 | |||
|- | |||
| '''Cl''' || '''7''' || '''280.0''' | |||
|- | |||
| Cl_h || 7 || 409.136 | |||
|- | |||
| '''Ar''' || '''8''' || '''266.393''' | |||
|- | |||
| K_pv || 7 || 116.731 | |||
|- | |||
| '''K_sv''' || '''9''' || '''259.216''' | |||
|- | |||
| Ca || 2 || 102.755 | |||
|- | |||
| Ca_pv || 8 || 119.554 | |||
|- | |||
| '''Ca_sv''' || '''10''' || '''266.586''' | |||
|- | |||
| Sc || 3 || 154.763 | |||
|- | |||
| '''Sc_sv''' || '''11''' || '''222.664''' | |||
|- | |||
| Sc_sv_h || 11 || 380.696 | |||
|- | |||
| Ti || 4 || 178.33 | |||
|- | |||
| Ti_pv || 10 || 222.338 | |||
|- | |||
| '''Ti_sv''' || '''12''' || '''274.574''' | |||
|- | |||
| Ti_sv_h || 12 || 388.698 | |||
|- | |||
| Ti_sv_new || 12 || 274.61 | |||
|- | |||
| Ti_sv_new2 || 12 || 274.61 | |||
|- | |||
| runelements2 || 12 || 863.342 | |||
|- | |||
| V || 5 || 192.543 | |||
|- | |||
| V_pv || 11 || 263.675 | |||
|- | |||
| '''V_sv''' || '''13''' || '''263.675''' | |||
|- | |||
| V_sv_h || 13 || 390.664 | |||
|- | |||
| V_sv_new || 13 || 263.673 | |||
|- | |||
| Cr || 6 || 227.082 | |||
|- | |||
| '''Cr_pv''' || '''12''' || '''265.683''' | |||
|- | |||
| Cr_pv_new || 12 || 265.681 | |||
|- | |||
| Cr_sv || 14 || 395.471 | |||
|- | |||
| Cr_sv_new || 14 || 395.471 | |||
|- | |||
| Mn || 7 || 269.865 | |||
|- | |||
| '''Mn_pv''' || '''13''' || '''269.865''' | |||
|- | |||
| Mn_pv_new || 13 || 269.864 | |||
|- | |||
| Mn_sv || 15 || 387.187 | |||
|- | |||
| '''Fe''' || '''8''' || '''267.883''' | |||
|- | |||
| Fe_pv || 14 || 293.238 | |||
|- | |||
| Fe_pv_new || 14 || 293.238 | |||
|- | |||
| Fe_sv || 16 || 390.558 | |||
|- | |||
| Fe_sv_h || 16 || 547.365 | |||
|- | |||
| '''Co''' || '''9''' || '''267.969''' | |||
|- | |||
| Co_new || 9 || 267.968 | |||
|- | |||
| Co_sv || 17 || 390.362 | |||
|- | |||
| '''Ni''' || '''10''' || '''269.533''' | |||
|- | |||
| Ni_new || 10 || 269.532 | |||
|- | |||
| Ni_pv || 16 || 367.945 | |||
|- | |||
| '''Cu''' || '''11''' || '''273.214''' | |||
|- | |||
| Cu_f || 11 || 295.446 | |||
|- | |||
| Cu_new || 11 || 295.446 | |||
|- | |||
| Cu_pv || 17 || 368.605 | |||
|- | |||
| Cu_pvf || 17 || 368.648 | |||
|- | |||
| '''Zn''' || '''12''' || '''276.727''' | |||
|- | |||
| Zn_pv || 18 || 376.607 | |||
|- | |||
| Ga || 3 || 134.678 | |||
|- | |||
| '''Ga_d''' || '''13''' || '''282.697''' | |||
|- | |||
| Ga_h || 13 || 404.601 | |||
|- | |||
| Ga_s || 3 || 83.836 | |||
|- | |||
| Ge || 4 || 173.807 | |||
|- | |||
| '''Ge_d''' || '''14''' || '''310.294''' | |||
|- | |||
| Ge_d3 || 14 || 226.106 | |||
|- | |||
| Ge_h || 14 || 410.425 | |||
|- | |||
| '''As''' || '''5''' || '''208.68''' | |||
|- | |||
| As_d || 15 || 288.651 | |||
|- | |||
| '''Se''' || '''6''' || '''211.534''' | |||
|- | |||
| '''Br''' || '''7''' || '''216.264''' | |||
|- | |||
| '''Kr''' || '''8''' || '''185.26''' | |||
|- | |||
| Rb_pv || 7 || 121.919 | |||
|- | |||
| '''Rb_sv''' || '''9''' || '''220.022''' | |||
|- | |||
| '''Sr_sv''' || '''10''' || '''229.282''' | |||
|- | |||
| '''Y_sv''' || '''11''' || '''211.641''' | |||
|- | |||
| Zr || 4 || 154.632 | |||
|- | |||
| '''Zr_sv''' || '''12''' || '''229.839''' | |||
|- | |||
| Zr_sv_new || 12 || 229.898 | |||
|- | |||
| Nb_pv || 11 || 208.608 | |||
|- | |||
| '''Nb_sv''' || '''13''' || '''293.235''' | |||
|- | |||
| Nb_sv_new || 13 || 293.235 | |||
|- | |||
| Mo || 6 || 224.584 | |||
|- | |||
| Mo_pv || 12 || 224.584 | |||
|- | |||
| Mo_pv_new || 12 || 224.584 | |||
|- | |||
| '''Mo_sv''' || '''14''' || '''242.676''' | |||
|- | |||
| Tc || 7 || 228.694 | |||
|- | |||
| Tc_new || 7 || 228.694 | |||
|- | |||
| '''Tc_pv''' || '''13''' || '''228.699''' | |||
|- | |||
| Tc_pv_new || 13 || 263.523 | |||
|- | |||
| Ru || 8 || 213.276 | |||
|- | |||
| Ru_new || 8 || 213.271 | |||
|- | |||
| '''Ru_pv''' || '''14''' || '''230.429''' | |||
|- | |||
| Ru_pv_new || 14 || 240.049 | |||
|- | |||
| Ru_sv || 16 || 318.855 | |||
|- | |||
| Rh || 9 || 229.0 | |||
|- | |||
| Rh_new || 9 || 228.996 | |||
|- | |||
| '''Rh_pv''' || '''15''' || '''271.47''' | |||
|- | |||
| Rh_pv_new || 15 || 247.408 | |||
|- | |||
| '''Pd''' || '''10''' || '''250.925''' | |||
|- | |||
| Pd_new || 10 || 250.925 | |||
|- | |||
| Pd_pv || 16 || 271.098 | |||
|- | |||
| Pd_pv_new || 16 || 250.925 | |||
|- | |||
| Pd_vnew || 10 || 250.925 | |||
|- | |||
| '''Ag''' || '''11''' || '''249.846''' | |||
|- | |||
| Ag_new || 11 || 249.844 | |||
|- | |||
| Ag_pv || 17 || 297.865 | |||
|- | |||
| '''Cd''' || '''12''' || '''274.342''' | |||
|- | |||
| In || 3 || 95.934 | |||
|- | |||
| '''In_d''' || '''13''' || '''239.218''' | |||
|- | |||
| Sn || 4 || 103.236 | |||
|- | |||
| '''Sn_d''' || '''14''' || '''241.09''' | |||
|- | |||
| '''Sb''' || '''5''' || '''172.037''' | |||
|- | |||
| '''Te''' || '''6''' || '''174.982''' | |||
|- | |||
| Te_rel || 6 || 174.979 | |||
|- | |||
| '''I''' || '''7''' || '''175.647''' | |||
|- | |||
| '''Xe''' || '''8''' || '''153.098''' | |||
|- | |||
| '''Cs_sv''' || '''9''' || '''220.318''' | |||
|- | |||
| '''Ba_sv''' || '''10''' || '''187.21''' | |||
|- | |||
| '''La''' || '''11''' || '''219.313''' | |||
|- | |||
| La_s || 9 || 136.552 | |||
|- | |||
| '''Ce''' || '''12''' || '''273.042''' | |||
|- | |||
| Ce_3 || 11 || 181.286 | |||
|- | |||
| Ce_h || 12 || 299.9 | |||
|- | |||
| Pr || 13 || 272.941 | |||
|- | |||
| '''Pr_3''' || '''11''' || '''182.312''' | |||
|- | |||
| Nd || 14 || 253.189 | |||
|- | |||
| '''Nd_3''' || '''11''' || '''182.546''' | |||
|- | |||
| Pm || 15 || 258.627 | |||
|- | |||
| '''Pm_3''' || '''11''' || '''183.908''' | |||
|- | |||
| Sm || 16 || 257.515 | |||
|- | |||
| '''Sm_3''' || '''11''' || '''177.087''' | |||
|- | |||
| Eu || 17 || 249.668 | |||
|- | |||
| '''Eu_2''' || '''8''' || '''99.304''' | |||
|- | |||
| Eu_3 || 9 || 129.057 | |||
|- | |||
| Gd || 18 || 256.472 | |||
|- | |||
| '''Gd_3''' || '''9''' || '''154.348''' | |||
|- | |||
| Tb || 19 || 264.824 | |||
|- | |||
| '''Tb_3''' || '''9''' || '''155.628''' | |||
|- | |||
| Dy || 20 || 255.467 | |||
|- | |||
| '''Dy_3''' || '''9''' || '''155.729''' | |||
|- | |||
| Ho || 21 || 257.168 | |||
|- | |||
| '''Ho_3''' || '''9''' || '''154.153''' | |||
|- | |||
| Er || 22 || 298.116 | |||
|- | |||
| Er_2 || 8 || 119.75 | |||
|- | |||
| '''Er_3''' || '''9''' || '''155.053''' | |||
|- | |||
| Tm || 23 || 257.419 | |||
|- | |||
| '''Tm_3''' || '''9''' || '''149.221''' | |||
|- | |||
| Yb || 24 || 253.028 | |||
|- | |||
| '''Yb_2''' || '''8''' || '''112.543''' | |||
|- | |||
| Yb_2_n || 10 || 144.685 | |||
|- | |||
| Lu || 25 || 255.695 | |||
|- | |||
| '''Lu_3''' || '''9''' || '''155.009''' | |||
|- | |||
| Hf || 4 || 220.333 | |||
|- | |||
| '''Hf_pv''' || '''10''' || '''220.342''' | |||
|- | |||
| Hf_sv || 12 || 237.444 | |||
|- | |||
| Ta || 5 || 223.667 | |||
|- | |||
| '''Ta_pv''' || '''11''' || '''223.675''' | |||
|- | |||
| W || 6 || 223.057 | |||
|- | |||
| W_pv || 12 || 223.065 | |||
|- | |||
| W_pv_new || 12 || 223.057 | |||
|- | |||
| '''Re''' || '''7''' || '''226.216''' | |||
|- | |||
| Re_pv || 13 || 226.223 | |||
|- | |||
| '''Os''' || '''8''' || '''228.022''' | |||
|- | |||
| Os_pv || 14 || 228.022 | |||
|- | |||
| '''Ir''' || '''9''' || '''210.87''' | |||
|- | |||
| '''Pt''' || '''10''' || '''230.283''' | |||
|- | |||
| Pt_ZORA || 10 || 230.281 | |||
|- | |||
| Pt_new || 10 || 230.283 | |||
|- | |||
| Pt_pv || 16 || 294.607 | |||
|- | |||
| Pt_pv_ZORA || 16 || 294.604 | |||
|- | |||
| '''Au''' || '''11''' || '''229.948''' | |||
|- | |||
| Au_new || 11 || 229.943 | |||
|- | |||
| '''Hg''' || '''12''' || '''233.214''' | |||
|- | |||
| Tl || 3 || 90.14 | |||
|- | |||
| '''Tl_d''' || '''13''' || '''237.063''' | |||
|- | |||
| Pb || 4 || 97.973 | |||
|- | |||
| '''Pb_d''' || '''14''' || '''237.846''' | |||
|- | |||
| Pb_d_rel || 14 || 237.809 | |||
|- | |||
| Pb_d_rel2 || 14 || 237.809 | |||
|- | |||
| Bi || 5 || 105.037 | |||
|- | |||
| '''Bi_d''' || '''15''' || '''242.851''' | |||
|- | |||
| Bi_pv || 21 || 309.187 | |||
|- | |||
| Po || 6 || 159.707 | |||
|- | |||
| '''Po_d''' || '''16''' || '''264.565''' | |||
|- | |||
| '''At''' || '''7''' || '''161.43''' | |||
|- | |||
| At_d || 17 || 266.251 | |||
|- | |||
| '''Rn''' || '''8''' || '''152.121''' | |||
|- | |||
| '''Fr_sv''' || '''9''' || '''214.54''' | |||
|- | |||
| '''Ra_sv''' || '''10''' || '''237.367''' | |||
|- | |||
| '''Ac''' || '''11''' || '''172.237''' | |||
|- | |||
| '''Th''' || '''12''' || '''247.449''' | |||
|- | |||
| Th_s || 10 || 169.492 | |||
|- | |||
| '''Pa''' || '''13''' || '''252.316''' | |||
|- | |||
| Pa_s || 11 || 193.576 | |||
|- | |||
| '''U''' || '''14''' || '''252.616''' | |||
|- | |||
| U_s || 14 || 209.069 | |||
|- | |||
| '''Np''' || '''15''' || '''254.369''' | |||
|- | |||
| Np_s || 15 || 210.851 | |||
|- | |||
| '''Pu''' || '''16''' || '''254.458''' | |||
|- | |||
| Pu_h || 16 || 444.783 | |||
|- | |||
| Pu_s || 16 || 211.344 | |||
|- | |||
| '''Am''' || '''17''' || '''255.875''' | |||
|} | |||
====GW potentials==== | |||
:{| class="wikitable sortable mw-collapsible mw-collapsed" | |||
| colspan="3" style="text-align:center"| List of LDA potentials | |||
|- | |||
! Potential name !! Number of valence electrons !! ENAMX [eV] | |||
|- | |||
| '''H_GW''' || '''1''' || '''400.725''' | |||
|- | |||
| H_h_GW || 1 || 822.759 | |||
|- | |||
| H_nc_GW || 1 || 1000.0 | |||
|- | |||
| '''He_GW''' || '''2''' || '''404.806''' | |||
|- | |||
| Li_AE_GW || 3 || 433.253 | |||
|- | |||
| Li_AE_GW2 || 3 || 509.283 | |||
|- | |||
| Li_GW || 1 || 112.417 | |||
|- | |||
| '''Li_sv_GW''' || '''3''' || '''433.253''' | |||
|- | |||
| Li_sv_GW_ || 3 || 433.253 | |||
|- | |||
| Be_AE_GW || 4 || 536.216 | |||
|- | |||
| Be_GW || 2 || 247.951 | |||
|- | |||
| '''B_GW''' || '''3''' || '''318.762''' | |||
|- | |||
| '''C_GW''' || '''4''' || '''413.992''' | |||
|- | |||
| C_f_GW || 4 || 742.464 | |||
|- | |||
| C_h_GW || 4 || 742.464 | |||
|- | |||
| C_nc_GW || 4 || 1261.234 | |||
|- | |||
| '''N_GW''' || '''5''' || '''420.681''' | |||
|- | |||
| N_s_GW || 5 || 296.222 | |||
|- | |||
| '''O_GW''' || '''6''' || '''414.315''' | |||
|- | |||
| O_h_GW || 6 || 765.442 | |||
|- | |||
| O_s_GW || 6 || 300.418 | |||
|- | |||
| '''F_GW''' || '''7''' || '''487.335''' | |||
|- | |||
| F_d_GW || 7 || 487.335 | |||
|- | |||
| F_h_GW || 7 || 772.351 | |||
|- | |||
| '''Ne_GW''' || '''8''' || '''400.0''' | |||
|- | |||
| Ne_GW2 || 8 || 317.594 | |||
|- | |||
| Na_GW || 1 || 81.642 | |||
|- | |||
| Na_pv_GW || 7 || 259.494 | |||
|- | |||
| '''Na_sv_GW''' || '''9''' || '''260.372''' | |||
|- | |||
| Mg_GW || 2 || 126.671 | |||
|- | |||
| Mg_pv_GW || 8 || 403.538 | |||
|- | |||
| Mg_pv_parsv_GW || 8 || 454.933 | |||
|- | |||
| '''Mg_sv_GW''' || '''10''' || '''473.54''' | |||
|- | |||
| Al_d_GW || 3 || 240.957 | |||
|- | |||
| Al_sv_GW || 11 || 411.007 | |||
|- | |||
| Si_d_GW || 4 || 245.704 | |||
|- | |||
| Si_d_GW_nr || 4 || 245.702 | |||
|- | |||
| Si_f_GW || 4 || 245.704 | |||
|- | |||
| Si_sv_GW || 12 || 546.548 | |||
|- | |||
| Si_sv_GW_ || 12 || 475.15 | |||
|- | |||
| Si_sv_GW__ || 12 || 546.548 | |||
|- | |||
| Si_sv_GW_nr || 12 || 475.153 | |||
|- | |||
| P_d_GW || 5 || 255.155 | |||
|- | |||
| S_d_GW || 6 || 258.602 | |||
|- | |||
| Cl_d_GW || 7 || 262.25 | |||
|- | |||
| '''Ar_GW''' || '''8''' || '''266.101''' | |||
|- | |||
| '''Ti_sv_GW''' || '''12''' || '''312.205''' | |||
|- | |||
| Mn_GW || 7 || 278.537 | |||
|- | |||
| Mn_pv_GW || 13 || 352.359 | |||
|- | |||
| '''Mn_sv_GW''' || '''15''' || '''357.618''' | |||
|- | |||
| Fe_GW || 8 || 321.044 | |||
|- | |||
| Fe_pv_GW || 14 || 365.183 | |||
|- | |||
| '''Fe_sv_GW''' || '''16''' || '''402.658''' | |||
|- | |||
| Fe_sv_GW_f || 16 || 443.614 | |||
|- | |||
| Co_GW || 9 || 323.447 | |||
|- | |||
| Co_pv_GW || 15 || 364.275 | |||
|- | |||
| '''Co_sv_GW''' || '''17''' || '''363.483''' | |||
|- | |||
| Ni_GW || 10 || 357.352 | |||
|- | |||
| Ni_pv_GW || 16 || 367.726 | |||
|- | |||
| '''Ni_sv_GW''' || '''18''' || '''485.721''' | |||
|- | |||
| Cu_GW || 11 || 417.032 | |||
|- | |||
| Cu_GW_h || 11 || 971.8 | |||
|- | |||
| Cu_pv_GW || 17 || 466.991 | |||
|- | |||
| Zn_GW || 12 || 360.353 | |||
|- | |||
| Zn_GW.old || 12 || 401.745 | |||
|- | |||
| Zn_GW2 || 12 || 556.955 | |||
|- | |||
| Zn_pv_GW || 18 || 401.745 | |||
|- | |||
| Zn_pv_GW.old || 18 || 499.462 | |||
|- | |||
| '''Zn_sv_GW''' || '''20''' || '''499.462''' | |||
|- | |||
| Zn_sv_GW.old || 20 || 1708.968 | |||
|- | |||
| Zn_sv_GW_ || 20 || 499.462 | |||
|- | |||
| Ga_GW || 3 || 134.8 | |||
|- | |||
| '''Ga_d_GW''' || '''13''' || '''369.987''' | |||
|- | |||
| Ga_d_GW.old || 13 || 333.963 | |||
|- | |||
| Ga_pv_GW || 19 || 422.752 | |||
|- | |||
| Ga_pv_GW.nrel || 19 || 422.391 | |||
|- | |||
| Ga_pv_GW.old || 19 || 449.579 | |||
|- | |||
| Ga_sv_GW || 21 || 503.451 | |||
|- | |||
| Ga_sv_GW.old || 21 || 449.579 | |||
|- | |||
| Ga_sv_GW2 || 21 || 642.887 | |||
|- | |||
| Ge_GW || 4 || 173.969 | |||
|- | |||
| '''Ge_d_GW''' || '''14''' || '''310.448''' | |||
|- | |||
| '''As_GW''' || '''5''' || '''208.87''' | |||
|- | |||
| As_GW_n || 5 || 208.87 | |||
|- | |||
| As_d2_GW || 15 || 752.859 | |||
|- | |||
| As_d_GW || 15 || 863.991 | |||
|- | |||
| '''Se_GW''' || '''6''' || '''211.602''' | |||
|- | |||
| '''Kr_GW''' || '''8''' || '''185.392''' | |||
|- | |||
| '''Zr_sv_GW''' || '''12''' || '''307.802''' | |||
|- | |||
| Ru_GW || 8 || 230.359 | |||
|- | |||
| Ru_f_GW || 8 || 268.875 | |||
|- | |||
| Ru_pv_GW || 14 || 239.907 | |||
|- | |||
| Rh_GW || 9 || 247.321 | |||
|- | |||
| Rh_f_GW || 9 || 247.321 | |||
|- | |||
| Rh_pv_GW || 15 || 247.321 | |||
|- | |||
| Pd_GW || 10 || 250.832 | |||
|- | |||
| Pd_f_GW || 10 || 250.832 | |||
|- | |||
| Ag_GW || 11 || 249.752 | |||
|- | |||
| Ag_f_GW || 11 || 249.752 | |||
|- | |||
| Cd_GW || 12 || 361.653 | |||
|- | |||
| Cd_GW.old || 12 || 274.265 | |||
|- | |||
| Cd_f_GW || 12 || 217.846 | |||
|- | |||
| Cd_pv_GW || 18 || 396.576 | |||
|- | |||
| '''Cd_sv_GW''' || '''20''' || '''650.91''' | |||
|- | |||
| '''In_d_GW''' || '''13''' || '''278.582''' | |||
|- | |||
| Sn_GW || 4 || 103.318 | |||
|- | |||
| Sb_GW || 5 || 172.301 | |||
|- | |||
| '''Sb_d_GW''' || '''15''' || '''263.147''' | |||
|- | |||
| '''Te_GW''' || '''6''' || '''175.144''' | |||
|- | |||
| '''Xe_GW''' || '''8''' || '''179.528''' | |||
|- | |||
| '''Hf_sv_GW''' || '''12''' || '''296.646''' | |||
|- | |||
| Pt_f_GW || 10 || 248.657 | |||
|- | |||
| '''Pb_d_GW''' || '''14''' || '''237.793''' | |||
|- | |||
| '''Bi_d_GW''' || '''15''' || '''242.856''' | |||
|} | |||
:{| class="wikitable sortable mw-collapsible mw-collapsed" | |||
| colspan="3" style="text-align:center"| List of PBE potentials | |||
|- | |||
! Potential name !! Number of valence electrons !! ENAMX [eV] | |||
|- | |||
| '''C_GW''' || '''4''' || '''413.992''' | |||
|- | |||
| N_s_GW || 5 || 296.495 | |||
|- | |||
| '''O_GW''' || '''6''' || '''414.635''' | |||
|- | |||
| O_s_GW || 6 || 300.688 | |||
|- | |||
| F_d_GW || 7 || 487.698 | |||
|- | |||
| Mg_pv_GW || 8 || 403.929 | |||
|- | |||
| Si_d_GW || 4 || 245.345 | |||
|- | |||
| Si_d_GW_nr || 4 || 245.338 | |||
|- | |||
| Si_pv_GW || 10 || 475.096 | |||
|- | |||
| Si_sv_GW || 12 || 475.096 | |||
|- | |||
| Si_sv_GW_nr || 12 || 475.101 | |||
|- | |||
| '''Ti_sv_GW''' || '''12''' || '''312.571''' | |||
|- | |||
| '''Ga_d_GW''' || '''13''' || '''369.848''' | |||
|- | |||
| Ga_sv_GW || 21 || 503.418 | |||
|- | |||
| '''Ge_d_GW''' || '''14''' || '''310.294''' | |||
|- | |||
| Ge_d_GW2 || 14 || 339.13 | |||
|- | |||
| Ge_d_GW_ref || 14 || 572.01 | |||
|- | |||
| '''As_GW''' || '''5''' || '''208.702''' | |||
|- | |||
| As_d_GW || 15 || 346.172 | |||
|- | |||
| '''Se_GW''' || '''6''' || '''211.555''' | |||
|- | |||
| '''Zr_sv_GW''' || '''12''' || '''307.836''' | |||
|- | |||
| Sn_GW || 4 || 103.236 | |||
|- | |||
| Eu_GW || 17 || 603.254 | |||
|- | |||
| '''Hf_sv_GW''' || '''12''' || '''317.394''' | |||
|} | |||
===Ultrasoft pseudopotentials for LDA and PW91 (2002)=== | ===Ultrasoft pseudopotentials for LDA and PW91 (2002)=== | ||
Ultrasoft pseudo potentials for LDA and PW91 (dated 2002-08-20 and 2002-04-08, respectively). These files are outdated, not supported and only distributed as is. Some VASP feature might yield undesired results with these files (e.g. {{TAG|METAGGA}}). | Ultrasoft pseudo potentials for LDA and PW91 (dated 2002-08-20 and 2002-04-08, respectively). These files are outdated, not supported and only distributed as is. Some VASP feature might yield undesired results with these files (e.g. {{TAG|METAGGA}}). | ||
:[ | |||
:[[ | :{| class="wikitable sortable mw-collapsible mw-collapsed" | ||
| colspan="3" style="text-align:center"| List of LDA potentials | |||
|- | |||
! Potential name !! Number of valence electrons !! ENAMX [eV] | |||
|- | |||
| H.75 || 0.75 || 200.0 | |||
|- | |||
| H1.25 || 1.25 || 200.0 | |||
|- | |||
| H_200eV || 1 || 200.0 | |||
|- | |||
| H_soft || 1 || 150.0 | |||
|- | |||
| Li || 1 || 76.427 | |||
|- | |||
| Li_h || 1 || 200.0 | |||
|- | |||
| Li_pv || 1 || 200.0 | |||
|- | |||
| '''Be''' || '''2''' || '''251.805''' | |||
|- | |||
| '''B''' || '''3''' || '''257.148''' | |||
|- | |||
| B_s || 3 || 207.526 | |||
|- | |||
| '''C''' || '''4''' || '''286.567''' | |||
|- | |||
| C_s || 4 || 211.061 | |||
|- | |||
| '''N''' || '''5''' || '''347.853''' | |||
|- | |||
| N_s || 5 || 224.546 | |||
|- | |||
| '''O''' || '''6''' || '''395.7''' | |||
|- | |||
| O_s || 6 || 269.946 | |||
|- | |||
| '''F''' || '''7''' || '''424.54''' | |||
|- | |||
| F_s || 7 || 272.497 | |||
|- | |||
| '''Ne''' || '''8''' || '''359.508''' | |||
|- | |||
| Na || 1 || 49.003 | |||
|- | |||
| Na_h || 1 || 165.481 | |||
|- | |||
| '''Na_pv''' || '''7''' || '''216.702''' | |||
|- | |||
| '''Mg''' || '''2''' || '''106.255''' | |||
|- | |||
| Mg_h || 2 || 250.0 | |||
|- | |||
| Mg_pv || 8 || 366.368 | |||
|- | |||
| '''Al''' || '''3''' || '''129.206''' | |||
|- | |||
| Al_h || 3 || 250.0 | |||
|- | |||
| '''Si''' || '''4''' || '''150.544''' | |||
|- | |||
| Si_h || 4 || 300.0 | |||
|- | |||
| '''P''' || '''5''' || '''173.366''' | |||
|- | |||
| '''S''' || '''6''' || '''197.787''' | |||
|- | |||
| '''Cl''' || '''7''' || '''219.242''' | |||
|- | |||
| '''Ar''' || '''8''' || '''215.808''' | |||
|- | |||
| K || 1 || 70.923 | |||
|- | |||
| K_pv || 7 || 146.685 | |||
|- | |||
| K_s || 1 || 35.993 | |||
|- | |||
| Ca || 2 || 104.743 | |||
|- | |||
| Ca_pv || 8 || 400.0 | |||
|- | |||
| Sc || 3 || 150.21 | |||
|- | |||
| Sc_pv || 9 || 178.616 | |||
|- | |||
| Ti || 4 || 181.353 | |||
|- | |||
| Ti_pv || 10 || 222.444 | |||
|- | |||
| V || 5 || 211.721 | |||
|- | |||
| V_pv || 11 || 263.722 | |||
|- | |||
| Cr || 6 || 227.21 | |||
|- | |||
| Mn || 7 || 227.24 | |||
|- | |||
| '''Mn_pv''' || '''13''' || '''227.24''' | |||
|- | |||
| '''Fe''' || '''8''' || '''237.587''' | |||
|- | |||
| '''Co''' || '''9''' || '''236.542''' | |||
|- | |||
| '''Ni''' || '''10''' || '''241.683''' | |||
|- | |||
| '''Cu''' || '''11''' || '''233.781''' | |||
|- | |||
| '''Zn''' || '''12''' || '''209.61''' | |||
|- | |||
| Ga || 3 || 129.849 | |||
|- | |||
| '''Ga_d''' || '''13''' || '''213.675''' | |||
|- | |||
| Ge || 4 || 139.215 | |||
|- | |||
| '''As''' || '''5''' || '''144.267''' | |||
|- | |||
| '''Se''' || '''6''' || '''155.091''' | |||
|- | |||
| '''Br''' || '''7''' || '''165.656''' | |||
|- | |||
| '''Kr''' || '''8''' || '''167.754''' | |||
|- | |||
| Rb || 1 || 63.553 | |||
|- | |||
| Rb_pv || 7 || 122.21 | |||
|- | |||
| Rb_s || 1 || 31.936 | |||
|- | |||
| Sr || 2 || 85.927 | |||
|- | |||
| Sr_pv || 8 || 119.124 | |||
|- | |||
| Y || 3 || 119.285 | |||
|- | |||
| Y_pv || 9 || 119.285 | |||
|- | |||
| Zr || 4 || 149.994 | |||
|- | |||
| Zr_pv || 10 || 149.994 | |||
|- | |||
| Nb || 5 || 174.786 | |||
|- | |||
| Nb_pv || 11 || 174.786 | |||
|- | |||
| Mo || 6 || 186.479 | |||
|- | |||
| Mo_pv || 12 || 186.479 | |||
|- | |||
| Tc || 7 || 195.876 | |||
|- | |||
| Ru || 8 || 203.565 | |||
|- | |||
| Rh || 9 || 205.46 | |||
|- | |||
| '''Pd''' || '''10''' || '''198.955''' | |||
|- | |||
| '''Ag''' || '''11''' || '''180.602''' | |||
|- | |||
| '''Cd''' || '''12''' || '''167.891''' | |||
|- | |||
| In || 3 || 91.885 | |||
|- | |||
| '''In_d''' || '''13''' || '''151.593''' | |||
|- | |||
| Sn || 4 || 106.396 | |||
|- | |||
| '''Sn_d''' || '''14''' || '''175.475''' | |||
|- | |||
| '''Sb''' || '''5''' || '''106.592''' | |||
|- | |||
| '''Te''' || '''6''' || '''114.866''' | |||
|- | |||
| '''I''' || '''7''' || '''122.098''' | |||
|- | |||
| '''Xe''' || '''8''' || '''124.672''' | |||
|- | |||
| Cs || 1 || 47.984 | |||
|- | |||
| Cs_pv || 7 || 106.139 | |||
|- | |||
| Ba_pv || 8 || 101.184 | |||
|- | |||
| Hf || 4 || 149.521 | |||
|- | |||
| W || 6 || 188.254 | |||
|- | |||
| '''Re''' || '''7''' || '''193.9''' | |||
|- | |||
| '''Os''' || '''8''' || '''201.567''' | |||
|- | |||
| '''Ir''' || '''9''' || '''198.239''' | |||
|- | |||
| '''Pt''' || '''10''' || '''191.383''' | |||
|- | |||
| '''Au''' || '''11''' || '''179.692''' | |||
|- | |||
| '''Hg''' || '''12''' || '''158.977''' | |||
|- | |||
| '''Tl_d''' || '''13''' || '''177.499''' | |||
|- | |||
| Bi || 5 || 99.087 | |||
|- | |||
| Pb || 4 || 88.444 | |||
|- | |||
| '''Pb_d''' || '''14''' || '''144.342''' | |||
|- | |||
| '''Bi_d''' || '''15''' || '''242.856''' | |||
|} | |||
:{| class="wikitable sortable mw-collapsible mw-collapsed" | |||
| colspan="3" style="text-align:center"| List of PW91 potentials | |||
|- | |||
! Potential name !! Number of valence electrons !! ENAMX [eV] | |||
|- | |||
| H_200eV || 1 || 200.0 | |||
|- | |||
| H_soft || 1 || 150.0 | |||
|- | |||
| Li || 1 || 76.254 | |||
|- | |||
| Li_h || 1 || 250.0 | |||
|- | |||
| Li_pv || 1 || 250.0 | |||
|- | |||
| '''Be''' || '''2''' || '''251.408''' | |||
|- | |||
| '''B''' || '''3''' || '''257.17''' | |||
|- | |||
| B_s || 3 || 207.644 | |||
|- | |||
| '''C''' || '''4''' || '''286.744''' | |||
|- | |||
| C_s || 4 || 211.293 | |||
|- | |||
| '''N''' || '''5''' || '''348.097''' | |||
|- | |||
| N_s || 5 || 224.806 | |||
|- | |||
| '''O''' || '''6''' || '''395.994''' | |||
|- | |||
| O_s || 6 || 270.222 | |||
|- | |||
| '''F''' || '''7''' || '''424.865''' | |||
|- | |||
| F_s || 7 || 272.744 | |||
|- | |||
| '''Ne''' || '''8''' || '''359.508''' | |||
|- | |||
| Na || 1 || 48.686 | |||
|- | |||
| Na_h || 1 || 165.08 | |||
|- | |||
| '''Na_pv''' || '''7''' || '''300.769''' | |||
|- | |||
| '''Mg''' || '''2''' || '''106.148''' | |||
|- | |||
| Mg_h || 2 || 250.0 | |||
|- | |||
| Mg_pv || 8 || 365.887 | |||
|- | |||
| '''Al''' || '''3''' || '''129.208''' | |||
|- | |||
| Al_h || 3 || 250.0 | |||
|- | |||
| '''Si''' || '''4''' || '''150.615''' | |||
|- | |||
| Si_h || 4 || 300.0 | |||
|- | |||
| '''P''' || '''5''' || '''173.498''' | |||
|- | |||
| '''S''' || '''6''' || '''197.97''' | |||
|- | |||
| '''Cl''' || '''7''' || '''219.471''' | |||
|- | |||
| '''Ar''' || '''8''' || '''215.808''' | |||
|- | |||
| K || 1 || 70.923 | |||
|- | |||
| K_pv || 7 || 140.0 | |||
|- | |||
| Ca || 2 || 104.434 | |||
|- | |||
| Ca_pv || 8 || 300.0 | |||
|- | |||
| Sc || 3 || 150.002 | |||
|- | |||
| Sc_pv || 9 || 178.471 | |||
|- | |||
| Ti || 4 || 181.203 | |||
|- | |||
| Ti_pv || 10 || 222.373 | |||
|- | |||
| V || 5 || 211.612 | |||
|- | |||
| V_pv || 11 || 243.767 | |||
|- | |||
| Cr || 6 || 227.117 | |||
|- | |||
| Mn || 7 || 227.152 | |||
|- | |||
| '''Fe''' || '''8''' || '''237.51''' | |||
|- | |||
| '''Co''' || '''9''' || '''236.473''' | |||
|- | |||
| '''Ni''' || '''10''' || '''241.622''' | |||
|- | |||
| '''Cu''' || '''11''' || '''233.729''' | |||
|- | |||
| '''Zn''' || '''12''' || '''209.545''' | |||
|- | |||
| Ga || 3 || 129.795 | |||
|- | |||
| '''Ga_d''' || '''13''' || '''213.598''' | |||
|- | |||
| Ge || 4 || 139.187 | |||
|- | |||
| '''As''' || '''5''' || '''144.302''' | |||
|- | |||
| '''Se''' || '''6''' || '''155.175''' | |||
|- | |||
| '''Br''' || '''7''' || '''165.786''' | |||
|- | |||
| '''Kr''' || '''8''' || '''167.754''' | |||
|- | |||
| Rb || 1 || 63.093 | |||
|- | |||
| Rb_pv || 7 || 121.987 | |||
|- | |||
| Sr || 2 || 85.674 | |||
|- | |||
| Sr_pv || 8 || 118.811 | |||
|- | |||
| Y || 3 || 119.149 | |||
|- | |||
| Y_pv || 9 || 119.149 | |||
|- | |||
| Zr || 4 || 149.928 | |||
|- | |||
| Zr_pv || 10 || 149.927 | |||
|- | |||
| Nb || 5 || 174.766 | |||
|- | |||
| Nb_pv || 11 || 174.766 | |||
|- | |||
| Mo || 6 || 186.486 | |||
|- | |||
| Mo_pv || 12 || 186.486 | |||
|- | |||
| Tc || 7 || 195.904 | |||
|- | |||
| Ru || 8 || 203.611 | |||
|- | |||
| Rh || 9 || 205.518 | |||
|- | |||
| '''Pd''' || '''10''' || '''199.02''' | |||
|- | |||
| '''Ag''' || '''11''' || '''180.67''' | |||
|- | |||
| '''Cd''' || '''12''' || '''167.929''' | |||
|- | |||
| In || 3 || 91.829 | |||
|- | |||
| '''In_d''' || '''13''' || '''151.604''' | |||
|- | |||
| Sn || 4 || 106.334 | |||
|- | |||
| '''Sn_d''' || '''14''' || '''175.467''' | |||
|- | |||
| '''Sb''' || '''5''' || '''106.59''' | |||
|- | |||
| '''Te''' || '''6''' || '''114.902''' | |||
|- | |||
| '''I''' || '''7''' || '''122.175''' | |||
|- | |||
| '''Xe''' || '''8''' || '''124.672''' | |||
|- | |||
| Cs || 1 || 47.697 | |||
|- | |||
| Cs_pv || 7 || 101.438 | |||
|- | |||
| Ba_pv || 8 || 99.451 | |||
|- | |||
| Hf || 4 || 149.377 | |||
|- | |||
| Ta || 5 || 174.569 | |||
|- | |||
| W || 6 || 188.192 | |||
|- | |||
| '''Re''' || '''7''' || '''193.873''' | |||
|- | |||
| '''Os''' || '''8''' || '''201.569''' | |||
|- | |||
| '''Ir''' || '''9''' || '''198.27''' | |||
|- | |||
| '''Pt''' || '''10''' || '''191.44''' | |||
|- | |||
| '''Au''' || '''11''' || '''179.77''' | |||
|- | |||
| '''Hg''' || '''12''' || '''159.06''' | |||
|- | |||
| '''Tl_d''' || '''13''' || '''177.536''' | |||
|- | |||
| Bi || 5 || 99.073 | |||
|- | |||
| Pb || 4 || 88.425 | |||
|- | |||
| '''Pb_d''' || '''14''' || '''144.354''' | |||
|} | |||
===LDA & PBE, 5.2 & 5.4 (original univie release version)=== | |||
{{NB|mind|''LDA & PBE, 5.2 & 5.4 (original univie release version)'' potentials are equivalent to the [[#potpaw.52|potpaw.52]] and [[#potpaw.54|potpaw.54]] sets, other than some TITLE strings and missing hash keys. Thus, they are not listed explicitly here. Use them only if you need strictly identical files.}} | |||
==Different variants specified by the suffix== | |||
For most elements different variants of {{FILE|POTCAR}} files exist for each element within a specific set (e.g. potpaw_PBE.64). The different {{FILE|POTCAR}} vartiations are distinguished by their suffixes. Not all variants are available for every element or in all pseudopotential sets. | |||
{| class="wikitable" | |||
|- | |||
| Suffix || Explanation || Example | |||
|- | |||
|'''_s''' || This suffix indicates a soft potential, with a larger core radius and a lower requirement for the plane-wave energy cutoff. Although computation time is significantly reduced, transferability and accuracy are compromised to some extent. || The O potential has a core radius of 1.52 atomic units (a.u.) and {{TAG|ENMAX}} of 400 electron Volts (eV). The O_s potential has a core radius of 1.85 a.u. and a cutoff of 282.9 eV. | |||
|- | |||
|'''_h''' || This suffix signifies a hard potential, with a smaller core radius and a higher requirement for the plane-wave energy cutoff. Although this type of potentials increases computational cost, it might be required for some systems, particularly when dealing with short bonds. Additionally, hard potentials tend to be more transferable than soft ones. || The O_h potential has a core radius of 1.1 a.u. and {{TAG|ENMAX}} is set to 765.5 eV. | |||
|- | |||
|'''_pv''' || Semicore <i>p</i> states are considered valence states. Additionally, these types of potentials are a bit harder. Computational cost increases, but accuracy and transferability as well.|| The Ti potential has four valence electrons, two in the 3<i>d</i> shell, and two in the 4<i>s</i> shell. Ti_pv adds six electrons in the 3<i>p</i> shell. | |||
|- | |||
|'''_sv''' || Semicore <i>p</i> and <i>s</i> states are considered valence states. Additionally, these types of potentials are harder than those without a suffix. Computational cost increases, but accuracy and transferability as well. || Ti_sv adds two more electrons, so now we have a 3<i>s</i><sup>2</sup>3<i>p</i><sup>6</sup>3<i>d</i><sup>2</sup>4<i>s</i><sup>2</sup> configuration with 12 total electrons | |||
|- | |||
|'''_d''' || Semicore <i>d</i> states are considered valence states. Additionally these type of potentials are a bit harder. Computational cost increases, but accuracy and transferability as well.|| The Ge potential has four valence electrons, two in the 4<i>s</i> shell, and two in the 4<i>p</i> shell. Ge_d adds ten electrons in the <i>3d</i> shell. | |||
|- | |||
|'''_2''' or '''_3''' || Pseudopotentials with an integer suffix denote a specific valence state. These potentials are only provided for the Lanthanides. Some 4<i>f</i> electrons for these potentials are put in the frozen core, although they are higher in energy than other valence states. Be careful when using these potentials and read [[Choosing_pseudopotentials#Lanthanides with_fixed_valence|the section about lanthanides with fixed valence]] beforehand. || The Er potential has 22 valence electrons with the configuration 4<i>f</i><sup>12</sup>5<i>s</i><sup>2</sup>5<i>p</i><sup>6</sup>6<i>s</i><sup>2</sup> and an energy cutoff of ~350 eV. Er_2 has 8 valence electrons with the configuration 5<i>p</i><sup>6</sup>6<i>s</i><sup>2</sup> and a recommended cutoff energy of ~120 eV, while Er_3 has 9 valence electrons and the configuration 5<i>p</i><sup>6</sup>5<i>d</i><sup>1</sup>6<i>s</i><sup>2</sup> and a cutoff of ~155 eV. | |||
|- | |||
|'''_AE''' || These potentials are only provided for H, He, and Li. They are very hard and contain all electrons (AE). These potentials are optimized to reproduce the wave functions in the atomic core region as well as possible. || Both the He and the HE_AE pseudopotentials contain two electrons, but the _AE variant has an extremely small core radius of 0.6 a.u. (compared to 1.1 a.u. for He), and {{TAG|ENMAX}} of ~2135 eV, and {{TAG|EAUG}} of ~2900 eV. | |||
|- | |||
|'''_GW''' || These potentials are optimized for calculations requiring a large number of unoccupied states well above the Fermi level. This is achieved by using different projectors and taking care to reproduce the all-electron scattering properties for high energies. They are superior for excited-state properties and any calculation considering [[:Category:Many-body_perturbation_theory|electron-electron correlation]] like GW, RPA, BSE, and MP2. There are some results that indicate that the _GW potentials are also more accurate for ground-state-DFT calculations{{cite|bosoni:natphysrev:2023}}, but the results should be very comparable with the standard potentials in most cases. Note that the _GW suffix is the only one that is often combined with other suffixes. || The Ge and the Ge_GW potential do not differ in core-radius, recommended plane-wave-energy cutoff, or the reference configuration of the atom. However, the partial waves and projector functions used in the generation of the potential are different. | |||
|- | |||
|} | |||
==Related tags and sections== | |||
[[Pseudopotentials]], [[POTCAR]], [[Pseudopotential basics]], [[Projector-augmented-wave formalism]] | |||
Simple instructions to set up a {{FILE|POTCAR}} with the correct format: [[Prepare a POTCAR]] | |||
Guide on how to check which flavor of pseudopotential is appropriate for a specific calculation: [[Choosing pseudopotentials]] | |||
==References== | |||
[[Category:Pseudopotentials]][[Category:Calculation setup]][[Category:Input files]] |
Latest revision as of 08:54, 12 June 2024
Pseudopotentials are stored in POTCAR files and are available for all elements in the periodic table from the VASP Portal. The available pseudopotentials are mostly so-called PAW potentials that are based on the projector-augmented-wave (PAW) method[1]. The PAW potentials have been created following the recipes discussed in Ref. [2]. Cite Ref. [1] and Ref. [2] when using any PAW potential.
Also see:
- Simple instructions to set up a POTCAR file with the correct format: Prepare a POTCAR.
- Guide on recommendations and checks to decide which pseudopotential flavor to use for a specific calculation: Choosing pseudopotentials.
Available pseudopotential sets
The tables list all available pseudopotentials split between
- standard potentials: these are intended for treating mostly occupied states and are appropriate for calculations within density-functional theory, and
- GW potentials: these are optimized for treating unoccupied states far above the Fermi level and have an _GW suffix. GW potentials are recommended for computing optical properties and calculations within many-body perturbation theory.
The tables comprise the name of the potential, number of valence electrons, valence electron configuration for the reference system, and the cutoff energy (ENMAX).
The bold-highlighted entries are the default recommendations, but depending on the specific calculation, it might be preferable or necessary to choose a different pseudopotential.
Important: Refer to the explanation of different variants to understand the suffix in the name of the potential. |
potpaw.64 (latest, recommended)
Updated potentials with respect to the potpaw.54 set:
- Li_GW, He_GW: improved accuracy
- C_GW_new, N_GW_new, O_GW_new, F_GW_new: more balanced overall
- C_h, N_h O_h, F_h: improved accuracy for HF calculation (errors below 0.5 kcal)
- N_s_GW: improved accuracy
- Rn Rn_d_GW, Rn_sv_GW: mass updated to 220
- Ba_sv_GW, Cs_sv, Cs_sv_GW, Cu_sv_GW, Hf_sv_GW: improved accuracy/ ghost-state issues
- Dy, Er, Eu, Gd, Ho, Nd, Pm, Pr, Sm, Tb, Tm, Yb: lanthanides updated
Newly added potentials:
- H_GW_new, B_GW_new, B_h_GW, C_s_GW
- Dy_h, Er_h, Eu_h, Gd_h, Ho_h, Nd_h, Pm_h, Pr_h, Sm_h, Tb_h, Tm_h, Yb_h
Standard potentials
- Standard PAW potentials are appropriate for calculations that mainly involve occupied states, e.g., calculations within density-functional theory without computing optical properties.
ExpandList of LDA potentials
ExpandList of PBE potentials
GW potentials
- GW potentials are recommended for calculations involving unoccupied states, e.g., computing optical properties or using many-body perturbation theory.
ExpandList of LDA potentials
ExpandList of PBE potentials
potpaw.54
LDA and PBE PAW datasets version 54, including the GW variety (original release 2015-09-04). When read by VASP these files yield identical results as the files distributed before. The POTCAR files, however, differ from previous versions:
- the TITLE string is set to the directory in which the POTCAR file reside for: O_GW_new, Ge_GW, G_GW_new, Cd_GW, Br_GW, B_GW.
- HASH key added to all POTCAR files.
Standard potentials
ExpandList of LDA potentials
ExpandList of PBE potentials
GW potentials
ExpandList of LDA potentials
ExpandList of PBE potentials
potpaw.52
PBE and LDA PAW datasets version 52, including early GW variety (snapshot 19-04-2012). When read by VASP these files yield identical results as the files distributed in 2012. The POTCAR files, however, differ from previous versions:
- the TITLE string is set to the directory in which the POTCAR file reside for: B_GW Br_GW Cd_GW Cd_pv_GW Cd_sv_GW F_GW_new Ge_GW H_AE Ne_GW_soft O_GW_new Pb_d_GW.
- For PBE GW the TITLE string has been updated from PAW to PAW_PBE.
- HASH key added to all POTCAR files.
Mind: The C_GW_new, N_GW_new, O_GW_new, and F_GW_new POTCAR files, use the f-pseudopotential as local potential and possess d-projectors. In contrast, the C_GW, N_GW, O_GW, and F_GW POTCAR files use the d-pseudopotential as local potential and possess no d-projectors. Calculations usually converge faster with respect to the energy cutoff ENMAX using the C_GW, N_GW, O_GW, and G_GW potentials. Whether the new potentials possess a precision advantage over the old potentials is not entirely clear. In theory, they should be more precise for correlated wavefunction calculations. However, in practice, the improvements seem modest and often do not justify the greater computational load. |
Standard potentials
ExpandList of LDA potentials
ExpandList of PBE potentials
GW potentials
ExpandList of LDA potentials
ExpandList of PBE potentials
LDA (2010), PW91 (2006) and PBE (2010) PAW potentials
The LDA, PW91 and PBE PAW datasets (snapshot: 05-05-2010, 19-09-2006 and 06-05-2010, respectively). These files are outdated, not supported and only distributed as is. Some VASP feature might yield undesired results with these files (e.g. METAGGA).
Standard potentials
ExpandList of LDA potentials
ExpandList of PW91 potentials
ExpandList of PBE potentials
GW potentials
ExpandList of LDA potentials
ExpandList of PBE potentials
Ultrasoft pseudopotentials for LDA and PW91 (2002)
Ultrasoft pseudo potentials for LDA and PW91 (dated 2002-08-20 and 2002-04-08, respectively). These files are outdated, not supported and only distributed as is. Some VASP feature might yield undesired results with these files (e.g. METAGGA).
ExpandList of LDA potentials
ExpandList of PW91 potentials
LDA & PBE, 5.2 & 5.4 (original univie release version)
Mind: LDA & PBE, 5.2 & 5.4 (original univie release version) potentials are equivalent to the potpaw.52 and potpaw.54 sets, other than some TITLE strings and missing hash keys. Thus, they are not listed explicitly here. Use them only if you need strictly identical files. |
Different variants specified by the suffix
For most elements different variants of POTCAR files exist for each element within a specific set (e.g. potpaw_PBE.64). The different POTCAR vartiations are distinguished by their suffixes. Not all variants are available for every element or in all pseudopotential sets.
Suffix | Explanation | Example |
_s | This suffix indicates a soft potential, with a larger core radius and a lower requirement for the plane-wave energy cutoff. Although computation time is significantly reduced, transferability and accuracy are compromised to some extent. | The O potential has a core radius of 1.52 atomic units (a.u.) and ENMAX of 400 electron Volts (eV). The O_s potential has a core radius of 1.85 a.u. and a cutoff of 282.9 eV. |
_h | This suffix signifies a hard potential, with a smaller core radius and a higher requirement for the plane-wave energy cutoff. Although this type of potentials increases computational cost, it might be required for some systems, particularly when dealing with short bonds. Additionally, hard potentials tend to be more transferable than soft ones. | The O_h potential has a core radius of 1.1 a.u. and ENMAX is set to 765.5 eV. |
_pv | Semicore p states are considered valence states. Additionally, these types of potentials are a bit harder. Computational cost increases, but accuracy and transferability as well. | The Ti potential has four valence electrons, two in the 3d shell, and two in the 4s shell. Ti_pv adds six electrons in the 3p shell. |
_sv | Semicore p and s states are considered valence states. Additionally, these types of potentials are harder than those without a suffix. Computational cost increases, but accuracy and transferability as well. | Ti_sv adds two more electrons, so now we have a 3s23p63d24s2 configuration with 12 total electrons |
_d | Semicore d states are considered valence states. Additionally these type of potentials are a bit harder. Computational cost increases, but accuracy and transferability as well. | The Ge potential has four valence electrons, two in the 4s shell, and two in the 4p shell. Ge_d adds ten electrons in the 3d shell. |
_2 or _3 | Pseudopotentials with an integer suffix denote a specific valence state. These potentials are only provided for the Lanthanides. Some 4f electrons for these potentials are put in the frozen core, although they are higher in energy than other valence states. Be careful when using these potentials and read the section about lanthanides with fixed valence beforehand. | The Er potential has 22 valence electrons with the configuration 4f125s25p66s2 and an energy cutoff of ~350 eV. Er_2 has 8 valence electrons with the configuration 5p66s2 and a recommended cutoff energy of ~120 eV, while Er_3 has 9 valence electrons and the configuration 5p65d16s2 and a cutoff of ~155 eV. |
_AE | These potentials are only provided for H, He, and Li. They are very hard and contain all electrons (AE). These potentials are optimized to reproduce the wave functions in the atomic core region as well as possible. | Both the He and the HE_AE pseudopotentials contain two electrons, but the _AE variant has an extremely small core radius of 0.6 a.u. (compared to 1.1 a.u. for He), and ENMAX of ~2135 eV, and EAUG of ~2900 eV. |
_GW | These potentials are optimized for calculations requiring a large number of unoccupied states well above the Fermi level. This is achieved by using different projectors and taking care to reproduce the all-electron scattering properties for high energies. They are superior for excited-state properties and any calculation considering electron-electron correlation like GW, RPA, BSE, and MP2. There are some results that indicate that the _GW potentials are also more accurate for ground-state-DFT calculations[3], but the results should be very comparable with the standard potentials in most cases. Note that the _GW suffix is the only one that is often combined with other suffixes. | The Ge and the Ge_GW potential do not differ in core-radius, recommended plane-wave-energy cutoff, or the reference configuration of the atom. However, the partial waves and projector functions used in the generation of the potential are different. |
Related tags and sections
Pseudopotentials, POTCAR, Pseudopotential basics, Projector-augmented-wave formalism
Simple instructions to set up a POTCAR with the correct format: Prepare a POTCAR
Guide on how to check which flavor of pseudopotential is appropriate for a specific calculation: Choosing pseudopotentials
References
- ↑ a b P. E. Blöchl, Phys. Rev. B 50, 17953 (1994).
- ↑ a b I. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).
- ↑ Emanuele Bosoni, Louis Beal, Marnik Bercx, Peter Blaha, Stefan Blügel, Jens Bröder, Martin Callsen, Stefaan Cottenier, Augustin Degomme, Vladimir Dikan, Kristjan Eimre, Espen Flage-Larsen, Marco Fornari, Alberto Garcia, Luigi Genovese, Matteo Giantomassi, Sebastiaan P. Huber, Henning Janssen, Georg Kastlunger, Matthias Krack, Georg Kresse, Thomas D. Kühne, Kurt Lejaeghere, Georg K. H. Madsen, Martijn Marsman, Nicola Marzari, Gregor Michalicek, Hossein Mirhosseini, Tiziano M. A. Müller, Guido Petretto, Chris J. Pickard, Samuel Poncé, Gian-Marco Rignanese, Oleg Rubel, Thomas Ruh, Michael Sluydts, Danny E. P. Vanpoucke, Sudarshan Vijay, Michael Wolloch, Daniel Wortmann, Aliaksandr V. Yakutovich, Jusong Yu, Austin Zadoks, Bonan Zhu, Giovanni Pizzi, How to verify the precision of density-functional-theory implementations via reproducible and universal workflows, Nat Rev Phys 6, 45–58 (2024).