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13s154019新蟲(chóng) (初入文壇)
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[求助]
ERROR WAVPRE_NOIO: Call to routine ZHEEV failed! 4
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計(jì)算過(guò)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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