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yangchen123

木虫 (著名写手)

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[交流] VASP计算问题

VASP计算时出现这种情况是否正确，恳请各位指正
running on 4 nodes
distr:  one band on 1 nodes, 4 groups
vasp.5.2.12 11Nov11 complex

POSCAR found type information on POSCAR  S  Ge
POSCAR found :  2 types and    4 ions
LDA part: xc-table for Ceperly-Alder, standard interpolation

-----------------------------------------------------------------------------
|                                                                            |
|          W W AA RRRRR N N  II  N N GGGG !!!          |
|          W W A  A R R  NN N  II  NN N  G G  !!!          |
|          W W  A A  R R  N N  N  II  N N  N  G    !!!          |
|          W WW W  AAAAAA  RRRRR N  N N  II  N  N N  G  GGG !          |
|          WW  WW  A A  R R N NN  II  N NN  G G             |
|          W W  A A  R R  N N  II  N N GGGG !!!          |
|                                                                            |
|    VASP found    9 degrees of freedom                                  |
|    the temperature will equal 2*E(kin)/ (degrees of freedom)             |
|    this differs from previous releases, where T was 2*E(kin)/(3 NIONS). |
|    The new definition is more consistent                               |
|                                                                            |
-----------------------------------------------------------------------------

POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...(          1 )
WAVECAR not read
prediction of wavefunctions initialized - no I/O
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1    0.122445461794E+03 0.12245E+03 -0.84653E+03 448 0.122E+03
DAV: 2 -0.322743110043E+01 -0.12567E+03 -0.11993E+03 624 0.171E+02
DAV: 3 -0.179583680872E+02 -0.14731E+02 -0.14619E+02 624 0.660E+01
DAV: 4 -0.182908852284E+02 -0.33252E+00 -0.33218E+00 560 0.116E+01
DAV: 5 -0.183016174799E+02 -0.10732E-01 -0.10732E-01 696 0.207E+00 0.388E+00
DAV: 6 -0.174734822241E+02 0.82814E+00 -0.21471E+00 536 0.701E+00 0.145E+00
DAV: 7 -0.174701050773E+02 0.33771E-02 -0.30832E-01 616 0.275E+00 0.896E-01
DAV: 8 -0.174550187449E+02 0.15086E-01 -0.44080E-02 632 0.118E+00 0.233E-01
DAV: 9 -0.174494543004E+02 0.55644E-02 -0.21069E-02 648 0.725E-01 0.116E-01
DAV:  10 -0.174475942314E+02 0.18601E-02 -0.74938E-03 616 0.459E-01 0.661E-02
DAV:  11 -0.174471739724E+02 0.42026E-03 -0.12698E-03 608 0.222E-01 0.395E-02
DAV:  12 -0.174461610406E+02 0.10129E-02 -0.16304E-03 640 0.273E-01 0.117E-02
DAV:  13 -0.174459082873E+02 0.25275E-03 -0.15154E-04 640 0.111E-01 0.638E-03

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