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北京石油化工學(xué)院2026年研究生招生接收調(diào)劑公告

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[求助] ERROR WAVPRE_NOIO: Call to routine ZHEEV failed! 4

計(jì)算過程
running on 1 nodes
distr:  one band on 1 nodes, 1 groups
vasp.5.2.12 26May11 complex
POSCAR found :  5 types and    10 ions
LDA part: xc-table for Pade appr. of Perdew

-----------------------------------------------------------------------------
|                                                                            |
|          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    30 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
FFT: planning ...(          3 )
WAVECAR not read
prediction of wavefunctions initialized - no I/O
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1    0.814891456433E+03 0.81489E+03 -0.32051E+04 80 0.175E+03
DAV: 2    0.431246726378E+02 -0.77177E+03 -0.71837E+03 88 0.483E+02
DAV: 3 -0.928266388737E+02 -0.13595E+03 -0.13512E+03 104 0.208E+02
DAV: 4 -0.989308784061E+02 -0.61042E+01 -0.60925E+01 112 0.490E+01
DAV: 5 -0.991215521750E+02 -0.19067E+00 -0.19061E+00 136 0.771E+00 0.249E+01
DAV: 6 -0.793919668135E+02 0.19730E+02 -0.12863E+02 120 0.516E+01 0.112E+01
DAV: 7 -0.792406747789E+02 0.15129E+00 -0.25029E+01 120 0.255E+01 0.556E+00
DAV: 8 -0.786661289057E+02 0.57455E+00 -0.16869E+00 112 0.733E+00 0.314E+00
DAV: 9 -0.785492402554E+02 0.11689E+00 -0.13083E+00 112 0.734E+00 0.201E+00
DAV:  10 -0.784670999030E+02 0.82140E-01 -0.47751E-01 120 0.427E+00 0.378E-01
DAV:  11 -0.784669265277E+02 0.17338E-03 -0.26342E-02 128 0.107E+00 0.323E-01
DAV:  12 -0.784656996636E+02 0.12269E-02 -0.73877E-03 112 0.523E-01 0.149E-01
DAV:  13 -0.784663766047E+02 -0.67694E-03 -0.87363E-03 128 0.706E-01 0.185E-01
DAV:  14 -0.784659040860E+02 0.47252E-03 -0.42933E-03 120 0.439E-01 0.454E-02
DAV:  15 -0.784658762709E+02 0.27815E-04 -0.36325E-04 104 0.115E-01 0.236E-02
DAV:  16 -0.784658722028E+02 0.40681E-05 -0.14334E-04 128 0.942E-02 0.126E-02
DAV:  17 -0.784658689646E+02 0.32382E-05 -0.24221E-05 112 0.300E-02 0.590E-03
DAV:  18 -0.784658676361E+02 0.13285E-05 -0.64787E-06 112 0.161E-02 0.359E-03
DAV:  19 -0.784658672405E+02 0.39563E-06 -0.20899E-06 120 0.794E-03 0.110E-03
DAV:  20 -0.784658671971E+02 0.43380E-07 -0.26500E-07 112 0.336E-03 0.774E-04
DAV:  21 -0.784658672108E+02 -0.13708E-07 -0.10091E-07 96 0.318E-03 0.206E-04
DAV:  22 -0.784658672499E+02 -0.39068E-07 -0.22894E-08 80 0.799E-04 0.161E-04
DAV:  23 -0.784658672324E+02 0.17480E-07 -0.29970E-09 64 0.772E-04 0.907E-05
DAV:  24 -0.784658672334E+02 -0.10150E-08 -0.29939E-09 64 0.364E-04
1 T=    0. E= -.78465867E+02 F= -.78465867E+02 E0= -.78465867E+02  EK= 0.13108E-06 SP= 0.00E+00 SK= 0.00E+00

7 T=    0. E= -.78465867E+02 F= -.78465868E+02 E0= -.78465868E+02  EK= 0.42700E-06 SP= 0.00E+00 SK= 0.00E+00
ERROR WAVPRE_NOIO: Call to routine ZHEEV failed!          4

INCAR
SYSTEM=BTST
ENCUT=500
PREC=Accurate
EDIFF=1E-8
EDIFFG=-1E-4
ISTART=0
ICHARG=2
ISMEAR=0
SIGMA=0.05
NSW=60
POTIM=0.002

K點(diǎn)
Auto-generate
0
Monkhorst Pack
2 2 1
0 0 0

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