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  • 14:55, 15 October 2024 Ftran talk contribs created page Construction:METAGGA (Created page with "{{TAGDEF|METAGGA|SCAN {{!}} RTPSS {{!}} MBJ {{!}} LIBXC {{!}} ...}} Default: The functional specified by {{TAG|LEXCH}} in the {{FILE|POTCAR}} if also {{TAG|GGA}} is not specified. Description: Selects a meta-GGA functional. ---- {{NB|mind| *If you select a meta-GGA functional, make sure that you use POTCAR files that are suited for meta-GGA functionals. However, note that this requirement does not concern the deorbitaliz...")
  • 13:56, 14 October 2024 Ftran talk contribs created page Construction:GGA (Created page with "{{TAGDEF|GGA|PE {{!}} RP {{!}} PS {{!}} AM {{!}} LIBXC {{!}} ...| exchange-correlation functional in accordance with the {{FILE|POTCAR}} file}} Description: {{TAG|GGA}} specifies a LDA or GGA exchange-correlation functional. ---- This tag was added to perform GGA calculations with pseudopotentials generated with conventional LDA reference configurations. {{NB| important| VASP recalculates the exchange-correlation energy inside the PAW sphere and corrects the atomic ener...")
  • 07:47, 11 June 2024 Ftran talk contribs created page Construction:Precompiler options (Created page with "Precompiler flags are used to activate/deactivate certain code features at the time of compilation, e.g., the use of MPI, the advanced molecular dynamics features, etc. Many precompiler flags are set by default in the templates provided for the makefile.include file. The commands are as follows: ;CPP :The command to invoke the precompiler you want to use, for instance: :* Using Intel's Fortran precompiler: :<pre>CPP=fpp -f_com=no...")
  • 14:54, 10 June 2024 Ftran talk contribs created page Construction:LNOAUGXC (Created page with "{{TAGDEF|LNOAUGXC|.TRUE. {{!}} .FALSE. |.FALSE.}} Description: {{TAG|LTBOUNDLIBXC}} specifies whether or not the lower bound for the Kohn-Sham kinetic-energy density <math>\tau_{\sigma}</math> (<math>\tau_{\sigma}^{\textrm{W}}<\tau_{\sigma}</math>) is enforced before <math>\tau_{\sigma}</math> is used in a meta-GGA functional from Libxc. ---- The KS kinetic-energy density <math>\tau_{\sigma}</math> should in principle be larger than the von Weizsäcker kinetic-energy d...")
  • 15:54, 8 February 2024 Ftran talk contribs created page Construction:LIBMBD PARALLEL MODE (Created page with "{{DISPLAYTITLE:LIBMBD_PARALLEL_MODE}} {{TAGDEF|LIBMBD_PARALLEL_MODE|auto {{!}} kpoints {{!}} atoms}} Default: {{TAG|LIBMBD_PARALLEL_MODE}}=auto Description: {{TAG|LIBMBD_PARALLEL_MODE}} selects the parallelization scheme used for the methods implemented in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. ---- {{TAG|LIBMBD_PARALLEL_MODE}} allows to choose the parallelization scheme used for the methods implem...")
  • 15:08, 8 February 2024 Ftran talk contribs created page Construction:LIBMBD R0AU (Created page with "{{DISPLAYTITLE:LIBMBD_R0AU}} {{TAGDEF|LIBMBD_R0AU|[real array]}} Description: {{TAG|LIBMBD_R0AU}} defines the free-atom <math>C_6</math> parameters (<math>\mathrm{Hartree}</math> <math>\mathrm{bohr}^{6}</math>) used in the Tkatchenko-Scheffler and Many-body dispersion energy methods as implemented in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. ---- {{TAG|LIBMBD_R0AU}}...")
  • 14:53, 8 February 2024 Ftran talk contribs created page Construction:LIBMBD C6AU (Created page with "{{DISPLAYTITLE:LIBMBD_C6AU}} {{TAGDEF|LIBMBD_C6AU|[real array]}} Description: {{TAG|LIBMBD_C6AU}} defines the free-atom <math>C_6</math> parameters (<math>\mathrm{Hartree}</math> <math>\mathrm{bohr}^{6}</math>) within the Tkatchenko-Scheffler and many-body methods as implemented in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. ---- {{TAG|LIBMBD_C6AU}} allows to set values fo...")
  • 12:51, 8 February 2024 Ftran talk contribs created page Construction:LIBMBD ALPHA (Created page with "{{DISPLAYTITLE:LIBMBD_ALPHA}} {{TAGDEF|LIBMBD_ALPHA|real (array)}} Description: {{TAG|LIBMBD_ALPHA}} sets the value of the damping parameter <math>a</math> in the many-body methods as implemented in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. ---- {{TAG|LIBMBD_ALPHA}} allows to choose the value of the damping parameter <math>a</math> in the many-body methods as implemented in the library libMBD of many-b...")
  • 10:54, 8 February 2024 Ftran talk contribs created page Construction:LIBMBD VDW PARAMS KIND (Created page with "{{DISPLAYTITLE:LIBMBD_TS_SR}} {{TAGDEF|LIBMBD_TS_SR|[real]|value that was determined for the exchange-correlation functional set with {{TAG|LIBMBD_XC}}}} Description: {{TAG|LIBMBD_TS_SR}} sets the value of the scaling factor <math>s_R</math> in the Tkatchenko-Scheffler method{{cite|tkatchenko:prl:09}} as implemented in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. ---- {{TAG|LIBMBD_TS_SR}} allows to choose...")
  • 16:39, 7 February 2024 Ftran talk contribs created page Construction:LIBMBD MBD BETA (Created page with "{{DISPLAYTITLE:LIBMBD_MBD_BETA}} {{TAGDEF|LIBMBD_MBD_BETA|[real]|value that was determined for the exchange-correlation functional set with {{TAG|LIBMBD_XC}}}} Description: {{TAG|LIBMBD_MBD_BETA}} sets the value of the scaling factor <math>\beta</math> in the many-body methods as implemented in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. ---- {{TAG|LIBMBD_MBD_BETA}} allows to choose the value of the damp...")
  • 16:15, 7 February 2024 Ftran talk contribs created page Construction:LIBMBD MBD A (Created page with "{{DISPLAYTITLE:LIBMBD_MBD_A}} {{TAGDEF|LIBMBD_MBD_A|[real]|6.0}} Description: {{TAG|LIBMBD_MBD_A}} sets the value of the scaling factor <math>s_R</math> in the Tkatchenko-Scheffler method{{cite|tkatchenko:prl:09}} as implemented in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. ---- {{TAG|LIBMBD_MBD_A}} allows to choose the value of the scaling factor <math>s_R</math> in the Tkatchenko-Scheffler method{{cit...")
  • 15:50, 7 February 2024 Ftran talk contribs created page Construction:LIBMBD TS SR (Created page with "{{DISPLAYTITLE:LIBMBD_TS_SR}} {{TAGDEF|LIBMBD_TS_SR|[real]|20}} Description: {{TAG|LIBMBD_TS_SR}} sets the value of the damping parameter <math>d</math> in the Tkatchenko-Scheffler method{{cite|tkatchenko:prl:09}} as implemented in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. ---- {{TAG|LIBMBD_TS_SR}} allows to choose the value of the damping parameter <math>d</math> in the Tkatchenko-Scheffler method{{ci...")
  • 14:48, 7 February 2024 Ftran talk contribs created page Construction:LIBMBD TS D (Created page with "{{DISPLAYTITLE:LIBMBD_TS_D}} {{TAGDEF|LIBMBD_TS_D|[real]|default set by the exchange-correlation functional chosen with {{TAG|LIBMBD_XC}}}} Description: {{TAG|LIBMBD_TS_D}} sets the number of points on the grid of imaginary frequencies used in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. ---- {{TAG|LIBMBD_N_OMEGA_GRID}} allows to choose the number of points on the grid of imaginary frequencies used in the...")
  • 13:39, 7 February 2024 Ftran talk contribs created page Construction:LIBMBD XC (Created page with "{{DISPLAYTITLE:LIBMBD_XC}} {{TAGDEF|LIBMBD_XC|[array of three integers]|determined in libMBD according to the cell shape}} Description: {{TAG|LIBMBD_XC}} sets the k-mesh of the collective oscillations defined in the methods available in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. ---- {{TAG|LIBMBD_XC}} allows to choose the k-mesh of the collective oscillations defined in the methods available in the libr...")
  • 13:25, 7 February 2024 Ftran talk contribs created page Construction:LIBMBD K GRID (Created page with "{{DISPLAYTITLE:LIBMBD_K_GRID}} {{TAGDEF|LIBMBD_K_GRID|[real]|0.5 (default in libMBD)}} Description: {{TAG|LIBMBD_K_GRID}} is the shift for the k-mesh of the collective oscillations defined in the methods available in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. ---- {{TAG|LIBMBD_K_GRID}} allows to choose a shift for the k-mesh of the collective oscillations defined in the methods available in the library...")
  • 13:02, 7 February 2024 Ftran talk contribs created page Construction:LIBMBD K GRID SHIFT (Created page with "{{DISPLAYTITLE:LIBMBD_K_GRID_SHIFT}} {{TAGDEF|LIBMBD_K_GRID_SHIFT|[integer]|15 (default in libMBD)}} Description: {{TAG|LIBMBD_K_GRID_SHIFT}} is the number of points on the grid of imaginary frequencies used in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. ---- {{TAG|LIBMBD_N_OMEGA_GRID}} allows to choose the number of points on the grid of imaginary frequencies used in the library libMBD of many-body disp...")
  • 10:44, 7 February 2024 Ftran talk contribs created page Construction:LIBMBD N OMEGA GRID (Created page with "{{DISPLAYTITLE:LIBMBD_N_OMEGA_GRID}} {{TAGDEF|LIBMBD_N_OMEGA_GRID|[integer]}} Description: {{TAG|LIBMBD_N_OMEGA_GRID}} is the number of points on the grid of imaginary frequencies for the van der Waals methods available in the library libMBD of many-body dispersion methods{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|hermann:jcp:2023}}. ---- {{TAG|LIBMBD_METHOD}} can be set to a label (string) corresponding to one of the methods listed on the libMBD website (see '''method'''...")
  • 10:20, 2 February 2024 Ftran talk contribs created page Construction:LIBMBD METHOD (Created page with "{{DISPLAYTITLE:LIBMBD_METHOD}} {{TAGDEF|LIBMBD_METHOD|[string]}} Description: {{TAG|LIBMBD_METHOD}} selects the van der Waals methods vailable in the linMBD libraryp ecifies the exchange or exchange-correlation functional from the library of exchange-correlation functionals Libxc{{cite|libmbd_1}}{{cite|libmbd_2}}{{cite|lhermann:jcp:2023}}. ---- {{NB|important| This feature is available from VASP.6.3.0 onwards that needs to be compiled with Precompiler_options#-DUSELIB...")
  • 09:12, 2 February 2024 Ftran talk contribs created page Construction:Makefile.include (Created page with "{{DISPLAYTITLE:makefile.include}} Writing a <code>makefile.include</code> file from scratch is not easy, so we suggest taking one of archetypical files that closely resembles your system as a starting point. It is necessary to customize it anyways to set appropriate paths etc. Optionally, you can enable additional features by setting precompiler flags or linking VASP to other libraries. For instance, we strongly recommend enabling HDF5 support....")
  • 09:10, 2 February 2024 Ftran talk contribs created page Construction:Precompiler options (Created page with "Precompiler flags are used to activate/deactivate certain code features at the time of compilation, e.g., the use of MPI, the advanced molecular dynamics features, etc. Many precompiler flags are set by default in the templates provided for the makefile.include file. The commands are as follows: ;CPP :The command to invoke the precompiler you want to use, for instance: :* Using Intel's Fortran precompiler: :<pre>CPP=fpp -f_com=no...")
  • 16:03, 31 January 2024 Ftran talk contribs created page Construction:METAGGA (Created page with "{{TAGDEF|METAGGA|SCAN {{!}} RTPSS {{!}} MBJ {{!}} LIBXC {{!}} ...}} Default: {{TAG|GGA}}=PE is used if {{TAG|GGA}} and {{TAG|METAGGA}} are both not specified. Description: selects a meta-GGA functional. {{NB|mind| *If you select a meta-GGA functional, make sure that you use POTCAR files that are suited for meta-GGA functionals. *Depending on the meta-GGA that is chosen, it may be recommended to use a Available PAW pote...")
  • 13:32, 30 January 2024 Ftran talk contribs created page Construction:Nonlocal vdW-DF functionals (Created page with "The vdW-DF method originally proposed by Dion ''et al.''{{cite|dion:prl:2004}} consists of a semilocal exchange-correlation functional that is augmented with a nonlocal correlation functional <math>E_{\text{c,disp}}</math> that approximately accounts for dispersion interactions. In VASP, the nonlocal functional is implemented using the algorithm of Román-Pérez and Soler{{cite|romanperez:prl:09}} that is based on FFTs and the convolution theorem to calculate efficiently...")
  • 10:18, 30 January 2024 Ftran talk contribs created page Construction:PARAM2 (Created page with "{{TAGDEF|PARAM2|[real]|1.0}} Description: The {{TAG|PARAM2}} tag determines the value corresponding to either <math>\kappa</math> in the exchange GGA optB86b{{cite|klimes:prb:2011}}/B86R{{cite|hamada:prb:2014}} ({{TAG|GGA}}=MK) or <math>\mu</math> in the exchange GGA optB88{{cite|klimes:jpcm:2010}} ({{TAG|GGA}}=BO). ---- Note that {{TAG|PARAM2}} should be set to 1.0 (the default) for the nonlocal optB86b-vdW functional, to 0.711357 for the nonlocal rev-vdW-DF2 functiona...")
  • 10:05, 30 January 2024 Ftran talk contribs created page Construction:PARAM1 (Created page with "{{TAGDEF|PARAM1|[real]|0.1234}} Description: The {{TAG|PARAM1}} tag determines the value corresponding to different parameters depending on the {{TAG|GGA}} functional that is chosen: *<math>\mu</math> in the exchange GGA optB86b{{cite|klimes:prb:2011}}, B86R{{cite|hamada:prb:2014}}, and DF3-opt2{{cite|chakraborty:jctc:2020}}, which have the same analytical form and correspond to {{TAG|GGA}}=MK. {{TAG|PARAM1}} should in principle be set to 0.1234 for the nonlocal optB86b...")
  • 21:03, 29 January 2024 Ftran talk contribs created page Construction:GAMMA VDW (Created page with "{{DISPLAYTITLE:GAMMA_VDW}} {{TAGDEF|GAMMA_VDW|[real]}} {{DEF|GAMMA_VDW|1.12|for {{TAG|IVDW_NL}}{{=}}3 or |1.29|for {{TAG|IVDW_NL}}{{=}}4}} Description: The tag {{TAG|ALPHA_VDW}} allows to specify the value of the parameter <math>\alpha</math> in the kernel of the nonlocal vdW-DF3-opt1 or vdW-DF3-opt2 correlation functional.{{cite|chakraborty:jctc:2020}} ---- == Related tags and articles == {{TAG|ALPHA_VDW}}, {{TAG|Nonlocal vdW-DF functionals}} {{sc|GAMMA_VDW|Examples|...")
  • 20:36, 29 January 2024 Ftran talk contribs created page Construction:ALPHA VDW (Created page with "{{DISPLAYTITLE:ALPHA_VDW}} {{TAGDEF|ALPHA_VDW|[real]}} {{DEF|ALPHA_VDW|-1|for {{TAG|NSW}}{{=}}−1 or 0|0|else}}")
  • 19:29, 29 January 2024 Ftran talk contribs created page Construction:XC C (Created page with "{{DISPLAYTITLE:XC_C}} {{TAGDEF|XC_C|[real] | 1.0}} Description: {{TAG|XC_C}} allows to specify the factors that multiply the functionals specified with the {{TAG|XC}}. ---- For many of the functionals implemented in the library of exchange-correlation functionals Libxc{{cite|marques:cpc:2012}}{{cite|lehtola:sx:2018}}{{cite|libxc}} it is possible to modify the parameters if one does not want to use the default values. If a functional from Libxc has parameters that can b...")
  • 14:58, 29 January 2024 Ftran talk contribs created page Construction:XC (Created page with "{{TAGDEF|XC|PE | exchange-correlation functional in accordance with the {{FILE|POTCAR}} file}} Description: {{TAG|XC}} specifies a LDA, GGA exchange-correlation functional. ---- This tag was added to perform GGA calculations with pseudopotentials generated with conventional LDA reference configurations. {{NB| important| VASP recalculates the exchange-correlation energy inside the PAW sphere and corrects the atomic energies given by the {{FILE|POTCAR}} file. For this to...")
  • 12:18, 18 October 2023 Ftran talk contribs moved page Construction:LRHFCALC to LRHFCALC
  • 11:54, 17 October 2023 Ftran talk contribs created page Construction:LRHFCALC (Created page with "{{TAGDEF|LHFCALC|.TRUE. {{!}} .FALSE. |.FALSE.}} Description: {{TAG|LHFCALC}} specifies whether a Hartree-Fock/DFT hybrid functional type calculation is performed. ---- If on...")
  • 07:24, 13 October 2023 Ftran talk contribs created page Construction:PREC (Created page with "{{TAGDEF|PREC|Low {{!}} Medium {{!}} High {{!}} Normal {{!}} Single {{!}} Accurate}} {{DEF|PREC|Medium|for VASP.4.X|Normal|for VASP.5.X}} Description: {{TAG|PREC}} specifies...")
  • 07:53, 12 October 2023 Ftran talk contribs created page Construction:GGA COMPAT (Created page with "{{DISPLAYTITLE:GGA_COMPAT}} {{TAGDEF|GGA_COMPAT|.TRUE. {{!}} .FALSE. |.TRUE.}} Description: This flag restores the full lattice symmetry for gradient corrected functionals. -...")
  • 15:26, 15 February 2023 Ftran talk contribs created page ALDAX (Created page with "{{TAGDEF|ALDAX|[real]|1.0-{{TAG|AEXX}} if {{TAG|LHFCALC}}{{=}}.TRUE. or 1.0 if {{TAG|LHFCALC}}{{=}}.FALSE.}} Description: {{TAG|ALDAX}} is a parameter that multiplies the LDA...")
  • 14:23, 15 February 2023 Ftran talk contribs created page AMGGAC (Created page with "{{TAGDEF|AMGGAC|[real]|1.0 - {{TAG|AEXX}} if LHFCALC=.TRUE}} Description: {{TAG|AMGGAX}} specifies the fraction of meta-GGA exchange in a Hartree-Fock/meta-GGA hybrid functio...")
  • 12:29, 15 February 2023 Ftran talk contribs created page AMGGAX (Created page with "{{TAGDEF|AMGGAX|[real]|1.0-{{TAG|AEXX}}}} Description: {{TAG|AMGGAX}} specifies the fraction of meta-GGA exchange in a Hartree-Fock/meta-GGA hybrid functional type calculatio...")
  • 10:18, 15 February 2023 Ftran talk contribs created page RSMBJ (Created page with "{{TAGDEF|RSMBJ|[real]|7}} Description: sets the <math>r_{s}^{\mathrm{th}}</math> parameter (in bohr) in the LMBJ potential. ---- See the description of the {{TAG|METAGGA}} ta...")
  • 10:15, 15 February 2023 Ftran talk contribs created page SMBJ (Created page with "{{TAGDEF|SMBJB|[real]|2}} Description: sets the <math>\sigma</math> parameter in the LMBJ potential. ---- See the description of the {{TAG|METAGGA}} tag. == Related tags and...")
  • 08:08, 15 February 2023 Ftran talk contribs created page CMBJE (Created page with "{{TAGDEF|CMBJE|[real]|0.5}} Description: sets the <math>\alpha</math> parameter in the MBJ potential. ---- See the description of the {{TAG|METAGGA}} tag. == Related tags an...")
  • 16:32, 14 February 2023 Ftran talk contribs created page LSPIN VDW (Created page with "{{DISPLAYTITLE:LSPIN_VDW}} {{TAGDEF|LSPIN_VDW|[logical]|.FALSE.}} Description: {{TAG|LSPIN_VDW}}=.TRUE. switches on the use of the {{cite|Thonhauser:prl:2015}} ---- For LDA...")
  • 15:12, 14 February 2023 Ftran talk contribs created page IVDW NL (Created page with "{{DISPLAYTITLE:IVDW_VDW}} {{TAGDEF|IVDW_NL|[integer]|0}} Description: {{TAG|LUSE_VDW}}=.TRUE. switches on the use of a nonlocal vdW-DF functional. These functionals depend on...")
  • 15:06, 1 February 2023 Ftran talk contribs created page DFT-ulg (Created page with "In the DFT-ulg method of Grimme{{cite|grimme:jcc:06}}, the correction term takes the form: :<math>E_{\mathrm{disp}} = -\frac{1}{2} \sum_{i=1}^{N_{at}} \sum_{j=1}^{N_{at}} \...")
  • 12:10, 1 February 2023 Ftran talk contribs uploaded a new version of File:Si HSE band.tgz
  • 15:39, 19 July 2022 Ftran talk contribs created page LVDWSCS (Created page with "{{TAGDEF|LVDWSCS|.TRUE. {{!}} .FALSE.|.TRUE.}} Description: {{TAGDEF|LVDWSCS}} decides whether to compute gradients in the calculation of the MBD dispersion energy or the SCS...")
  • 14:44, 18 May 2022 Ftran talk contribs created page Band-structure calculation using meta-GGA functionals (Created page with "Band-structure calculations for hybrid functionals require multiple steps. Below we give a step-by-step introdu...")
  • 08:45, 10 May 2022 Ftran talk contribs created page Construction:Coulomb singularity (Created page with "dwwd")
  • 07:41, 10 May 2022 Ftran talk contribs created page Construction:Hybrid functionals: formalism 2 (Created page with "=== Unscreened hybrid functionals === In hybrid exchange-correlation functionals, the exchange component consists of a mixing of GGA (or meta-GGA) and Hartr...")
  • 07:39, 10 May 2022 Ftran talk contribs moved page Construction:Hybrid functionals: formalism to Hybrid functionals: formalism over redirect
  • 07:39, 10 May 2022 Ftran talk contribs deleted redirect Hybrid functionals: formalism by overwriting (Deleted to make way for move from "Construction:Hybrid functionals: formalism")
  • 07:39, 10 May 2022 Ftran talk contribs moved page Hybrid functionals: formalism to Construction:Hybrid functionals: formalism
  • 06:51, 11 April 2022 Ftran talk contribs created page DFT+U: formalism (Created page with " Three types of DFT+U approaches are available in VASP. These are the following: *{{TAG|LDAUTYPE}}=1: The rotationally invariant DFT+U introduced by Liechtenstein ''et al.''...")
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