O atom: Difference between revisions
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eigenvalue-minimisations : 16 | eigenvalue-minimisations : 16 | ||
total energy-change (2. order) : 0.3844697E+02 (-0.9672571E+02) | total energy-change (2. order) : 0.3844697E+02 (-0.9672571E+02) | ||
number of electron | number of electron 6.0000000 magnetization | ||
augmentation part | augmentation part 6.0000000 magnetization | ||
Free energy of the ion-electron system (eV) | Free energy of the ion-electron system (eV) | ||
Revision as of 15:19, 25 April 2017
O atom in a box 1.0 ! universal scaling parameters 8.0 0.0 0.0 ! lattice vector a(1) 0.0 8.0 0.0 ! lattice vector a(2) 0.0 0.0 8.0 ! lattice vector a(3) 1 ! number of atoms cart ! positions in cartesian coordinates 0 0 0
We are using a POSCAR file with a single atom. Sufficiently large lattice parameters are selected so that no (significant) interactions between atoms in neighbouring cells is present.
SYSTEM = O atom in a box ISMEAR = 0 ! Gaussian smearing
Gamma-point only 0 Monkhorst Pack 1 1 1 0 0 0
For atoms or molecules a single k point is sufficient. When more k-points are used only the interaction between atoms (which should be zero) is described more accurately.
Example output (stdout) for the O atom (using VASP version 5.4.1):
running on 8 total cores distrk: each k-point on 8 cores, 1 groups distr: one band on 1 cores, 8 groups using from now: INCAR vasp.5.4.1 05Feb16 (build Aug 22 2016 16:46:23) complex POSCAR found : 1 types and 1 ions scaLAPACK will be used LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ... WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.384469664751E+02 0.38447E+02 -0.96726E+02 16 0.293E+02 DAV: 2 0.345965628955E+01 -0.34987E+02 -0.34942E+02 32 0.450E+01 DAV: 3 -0.244485866931E+00 -0.37041E+01 -0.34307E+01 16 0.308E+01 DAV: 4 -0.312557021227E+00 -0.68071E-01 -0.66914E-01 16 0.508E+00 DAV: 5 -0.313520305300E+00 -0.96328E-03 -0.96311E-03 32 0.506E-01 0.286E-01 DAV: 6 -0.314540466589E+00 -0.10202E-02 -0.17853E-03 16 0.332E-01 0.142E-01 DAV: 7 -0.314637222361E+00 -0.96756E-04 -0.22710E-04 16 0.134E-01 1 F= -.31463722E+00 E0= -.16037490E+00 d E =-.308525E+00 writing wavefunctions
The initial charge corresponds to the charge of isolated overlapping atoms (POTCAR file). For the first 4 steps the charge remains fixed, then the charge is updated (rms(c) column)
Short explanation of the symbols in the OSZICAR and stdout file:
N iteration count E total energy dE change of total energy d eps change of the eiegenvalues (fixed potential) ncg number of optimisation steps rms total residual vector rms(c) charge density residual vector
Explanation of the OUTCAR file for this example:
- Timing and energy information
POTLOK: cpu time 0.0878: real time 0.0877
SETDIJ: cpu time 0.0015: real time 0.0014
EDDAV: cpu time 0.0267: real time 0.0434
DOS: cpu time 0.0001: real time 0.0001
--------------------------------------------
LOOP: cpu time 0.1165: real time 0.1346
eigenvalue-minimisations : 16
total energy-change (2. order) : 0.3844697E+02 (-0.9672571E+02)
number of electron 6.0000000 magnetization
augmentation part 6.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 0.27135287
Ewald energy TEWEN = -91.92708002
-Hartree energ DENC = -281.84385691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.11948841
PAW double counting = 245.99840262 -247.84808825
entropy T*S EENTRO = -0.08636665
eigenvalues EBANDS = -44.50008162
atomic energy EATOM = 432.26319604
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 38.44696648 eV
energy without entropy = 38.53333313 energy(sigma->0) = 38.49014980
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