O atom: Difference between revisions
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Short explanation of the symbols in the {{TAG|OSZICAR}} and stdout file: | Short explanation of the symbols in the {{TAG|OSZICAR}} and stdout file: | ||
N iteration count | :{| cellpadding="5" cellspacing="0" border="1" | ||
E total energy | |N| iteration count | ||
dE change of total energy | |- | ||
d eps change of the eiegenvalues (fixed potential) | |E| total energy | ||
ncg number of optimisation steps <math> \mathrm{H} \psi </math> | |- | ||
rms total residual vector <math> \sum_{nk} w_{k} f_{nk} (mathrm{H} - \epsilon_{nk}) \psi_{nk} </math> | |dE| change of total energy | ||
rms(c) charge density residual vector | |- | ||
|d| eps change of the eiegenvalues (fixed potential) | |||
|- | |||
|ncg| number of optimisation steps <math> \mathrm{H} \psi </math> | |||
|- | |||
|rms| total residual vector <math> \sum_{nk} w_{k} f_{nk} (mathrm{H} - \epsilon_{nk}) \psi_{nk} </math> | |||
|- | |||
|rms(c)| charge density residual vector | |||
|} | |||
Revision as of 14:37, 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:
iteration count total energy change of total energy eps change of the eiegenvalues (fixed potential) number of optimisation steps total residual vector charge density residual vector
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