O atom: Difference between revisions
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When more k-points are used only the interaction between atoms (which should be zero) is described more accurately. | When more k-points are used only the interaction between atoms (which should be zero) is described more accurately. | ||
Example output 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 | |||
Revision as of 13:40, 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 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
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