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bird007

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專(zhuān)業(yè): 凝聚態(tài)物性 II ：電子結(jié)構(gòu)

[求助] vasp 運(yùn)行問(wèn)題，結(jié)果比較亂已有1人參與

剛編譯了VASP5.3.3，直接vasp運(yùn)算，結(jié)果正常

用pbs腳本提交作業(yè)運(yùn)算，得到的結(jié)果比較亂，而以前的vasp不會(huì)出現(xiàn)這樣的問(wèn)題。
請(qǐng)高手幫忙�。。�

具體結(jié)果如下：
----------------------------------------------------------------------------------
vasp.5.3.3 18Dez12 (build Mar 16 2016 00:08:44) complex

vasp.5.3.3 18Dez12 (build Mar 16 2016 00:08:44) complex

vasp.5.3.3 18Dez12 (build Mar 16 2016 00:08:44) complex

vasp.5.3.3 18Dez12 (build Mar 16 2016 00:08:44) complex

vasp.5.3.3 18Dez12 (build Mar 16 2016 00:08:44) complex

vasp.5.3.3 18Dez12 (build Mar 16 2016 00:08:44) complex

vasp.5.3.3 18Dez12 (build Mar 16 2016 00:08:44) complex

vasp.5.3.3 18Dez12 (build Mar 16 2016 00:08:44) complex

vasp.5.3.3 18Dez12 (build Mar 16 2016 00:08:44) complex

vasp.5.3.3 18Dez12 (build Mar 16 2016 00:08:44) complex

vasp.5.3.3 18Dez12 (build Mar 16 2016 00:08:44) complex

vasp.5.3.3 18Dez12 (build Mar 16 2016 00:08:44) complex

POSCAR found type information on POSCAR  H  Si
POSCAR found :  2 types and    18 ions
POSCAR found type information on POSCAR  H  Si
POSCAR found :  2 types and    18 ions
POSCAR found type information on POSCAR  H  Si
POSCAR found :  2 types and    18 ions
POSCAR found type information on POSCAR  H  Si
POSCAR found :  2 types and    18 ions
POSCAR found type information on POSCAR  H  Si
POSCAR found :  2 types and    18 ions
POSCAR found type information on POSCAR  H  Si
POSCAR found :  2 types and    18 ions
POSCAR found type information on POSCAR  H  Si
POSCAR found :  2 types and    18 ions
POSCAR found type information on POSCAR  H  Si
POSCAR found :  2 types and    18 ions
POSCAR found type information on POSCAR  H  Si
POSCAR found :  2 types and    18 ions
POSCAR found type information on POSCAR  H  Si
POSCAR found :  2 types and    18 ions
POSCAR found type information on POSCAR  H  Si
POSCAR found :  2 types and    18 ions
POSCAR found type information on POSCAR  H  Si
POSCAR found :  2 types and    18 ions
LDA part: xc-table for Pade appr. of Perdew
LDA part: xc-table for Pade appr. of Perdew
LDA part: xc-table for Pade appr. of Perdew
LDA part: xc-table for Pade appr. of Perdew
LDA part: xc-table for Pade appr. of Perdew
LDA part: xc-table for Pade appr. of Perdew
LDA part: xc-table for Pade appr. of Perdew
LDA part: xc-table for Pade appr. of Perdew
LDA part: xc-table for Pade appr. of Perdew
LDA part: xc-table for Pade appr. of Perdew
LDA part: xc-table for Pade appr. of Perdew
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...
WAVECAR not read
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...
WAVECAR not read
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...
WAVECAR not read
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...
WAVECAR not read
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...
WAVECAR not read
entering main loop
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
   N    E                   dE          d eps    ncg    rms       rms(c)
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)
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...
WAVECAR not read
POSCAR, INCAR and KPOINTS ok, starting setup
DAV: 1    0.330343462467E+03 0.33034E+03 -0.13238E+04 74 0.881E+02
DAV: 1    0.330343462467E+03 0.33034E+03 -0.13238E+04 74 0.881E+02
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)
POSCAR, INCAR and KPOINTS ok, starting setup
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...
POSCAR, INCAR and KPOINTS ok, starting setup
WAVECAR not read
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...
WAVECAR not read
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...
WAVECAR not read
POSCAR, INCAR and KPOINTS ok, starting setup
DAV: 1    0.330343462467E+03 0.33034E+03 -0.13238E+04 74 0.881E+02
DAV: 1    0.330343462467E+03 0.33034E+03 -0.13238E+04 74 0.881E+02
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...
WAVECAR not read
DAV: 2 -0.191487724451E+02 -0.34949E+03 -0.34170E+03 116 0.167E+02
DAV: 1    0.330343462467E+03 0.33034E+03 -0.13238E+04 74 0.881E+02
DAV: 2 -0.191487724451E+02 -0.34949E+03 -0.34170E+03 116 0.167E+02
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
entering main loop
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 2 -0.191487724451E+02 -0.34949E+03 -0.34170E+03 116 0.167E+02
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
entering main loop
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
   N    E                   dE          d eps    ncg    rms       rms(c)
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 2 -0.191487724451E+02 -0.34949E+03 -0.34170E+03 116 0.167E+02
DAV: 3 -0.766083163333E+02 -0.57460E+02 -0.57210E+02 84 0.706E+01
DAV: 3 -0.766083163333E+02 -0.57460E+02 -0.57210E+02 84 0.706E+01
DAV: 1    0.330343462467E+03 0.33034E+03 -0.13238E+04 74 0.881E+02
DAV: 2 -0.191487724451E+02 -0.34949E+03 -0.34170E+03 116 0.167E+02
DAV: 1    0.330343462467E+03 0.33034E+03 -0.13238E+04 74 0.881E+02
DAV: 1    0.330343462467E+03 0.33034E+03 -0.13238E+04 74 0.881E+02
DAV: 3 -0.766083163333E+02 -0.57460E+02 -0.57210E+02 84 0.706E+01
DAV: 3 -0.766083163333E+02 -0.57460E+02 -0.57210E+02 84 0.706E+01
DAV: 1    0.330343462467E+03 0.33034E+03 -0.13238E+04 74 0.881E+02
DAV: 1    0.330343462467E+03 0.33034E+03 -0.13238E+04 74 0.881E+02
DAV: 4 -0.789894471551E+02 -0.23811E+01 -0.23726E+01 79 0.192E+01
DAV: 1    0.330343462467E+03 0.33034E+03 -0.13238E+04 74 0.881E+02
DAV: 1    0.330343462467E+03 0.33034E+03 -0.13238E+04 74 0.881E+02
DAV: 4 -0.789894471551E+02 -0.23811E+01 -0.23726E+01 79 0.192E+01
DAV: 3 -0.766083163333E+02 -0.57460E+02 -0.57210E+02 84 0.706E+01
DAV: 4 -0.789894471551E+02 -0.23811E+01 -0.23726E+01 79 0.192E+01
DAV: 4 -0.789894471551E+02 -0.23811E+01 -0.23726E+01 79 0.192E+01
DAV: 2 -0.191487724451E+02 -0.34949E+03 -0.34170E+03 116 0.167E+02
DAV: 2 -0.191487724451E+02 -0.34949E+03 -0.34170E+03 116 0.167E+02
DAV: 2 -0.191487724451E+02 -0.34949E+03 -0.34170E+03 116 0.167E+02
DAV: 2 -0.191487724451E+02 -0.34949E+03 -0.34170E+03 116 0.167E+02
DAV: 5 -0.791087621971E+02 -0.11932E+00 -0.11925E+00 127 0.432E+00 0.106E+01
DAV: 2 -0.191487724451E+02 -0.34949E+03 -0.34170E+03 116 0.167E+02
DAV: 4 -0.789894471551E+02 -0.23811E+01 -0.23726E+01 79 0.192E+01
DAV: 2 -0.191487724451E+02 -0.34949E+03 -0.34170E+03 116 0.167E+02
DAV: 2 -0.191487724451E+02 -0.34949E+03 -0.34170E+03 116 0.167E+02
DAV: 3 -0.766083163333E+02 -0.57460E+02 -0.57210E+02 84 0.706E+01
DAV: 3 -0.766083163333E+02 -0.57460E+02 -0.57210E+02 84 0.706E+01
DAV: 5 -0.791087621971E+02 -0.11932E+00 -0.11925E+00 127 0.432E+00 0.106E+01
DAV: 3 -0.766083163333E+02 -0.57460E+02 -0.57210E+02 84 0.706E+01
DAV: 5 -0.791087621971E+02 -0.11932E+00 -0.11925E+00 127 0.432E+00 0.106E+01
DAV: 3 -0.766083163333E+02 -0.57460E+02 -0.57210E+02 84 0.706E+01
RMM: 6 -0.766342990567E+02 0.24745E+01 -0.17495E+00 74 0.383E+00 0.601E+00
DAV: 5 -0.791087621971E+02 -0.11932E+00 -0.11925E+00 127 0.432E+00 0.106E+01
DAV: 3 -0.766083163333E+02 -0.57460E+02 -0.57210E+02 84 0.706E+01
DAV: 3 -0.766083163333E+02 -0.57460E+02 -0.57210E+02 84 0.706E+01
DAV: 3 -0.766083163333E+02 -0.57460E+02 -0.57210E+02 84 0.706E+01
DAV: 4 -0.789894471551E+02 -0.23811E+01 -0.23726E+01 79 0.192E+01
DAV: 5 -0.791087621971E+02 -0.11932E+00 -0.11925E+00 127 0.432E+00 0.106E+01
DAV: 4 -0.789894471551E+02 -0.23811E+01 -0.23726E+01 79 0.192E+01
DAV: 4 -0.789894471551E+02 -0.23811E+01 -0.23726E+01 79 0.192E+01
DAV: 4 -0.789894471551E+02 -0.23811E+01 -0.23726E+01 79 0.192E+01
RMM: 7 -0.753924027913E+02 0.12419E+01 -0.39687E+00 74 0.587E+00 0.772E-01
RMM: 6 -0.766342990567E+02 0.24745E+01 -0.17495E+00 74 0.383E+00 0.601E+00
RMM: 6 -0.766342990567E+02 0.24745E+01 -0.17495E+00 74 0.383E+00 0.601E+00
DAV: 4 -0.789894471551E+02 -0.23811E+01 -0.23726E+01 79 0.192E+01
DAV: 4 -0.789894471551E+02 -0.23811E+01 -0.23726E+01 79 0.192E+01
DAV: 4 -0.789894471551E+02 -0.23811E+01 -0.23726E+01 79 0.192E+01
RMM: 6 -0.766342990567E+02 0.24745E+01 -0.17495E+00 74 0.383E+00 0.601E+00
RMM: 6 -0.766342990567E+02 0.24745E+01 -0.17495E+00 74 0.383E+00 0.601E+00
DAV: 5 -0.791087621971E+02 -0.11932E+00 -0.11925E+00 127 0.432E+00 0.106E+01
DAV: 5 -0.791087621971E+02 -0.11932E+00 -0.11925E+00 127 0.432E+00 0.106E+01
RMM: 8 -0.753707032123E+02 0.21700E-01 -0.16991E-01 78 0.155E+00 0.291E-01
DAV: 5 -0.791087621971E+02 -0.11932E+00 -0.11925E+00 127 0.432E+00 0.106E+01
RMM: 7 -0.753924027913E+02 0.12419E+01 -0.39687E+00 74 0.587E+00 0.772E-01
RMM: 7 -0.753924027913E+02 0.12419E+01 -0.39687E+00 74 0.587E+00 0.772E-01
DAV: 5 -0.791087621971E+02 -0.11932E+00 -0.11925E+00 127 0.432E+00 0.106E+01
DAV: 5 -0.791087621971E+02 -0.11932E+00 -0.11925E+00 127 0.432E+00 0.106E+01
RMM: 7 -0.753924027913E+02 0.12419E+01 -0.39687E+00 74 0.587E+00 0.772E-01
DAV: 5 -0.791087621971E+02 -0.11932E+00 -0.11925E+00 127 0.432E+00 0.106E+01
DAV: 5 -0.791087621971E+02 -0.11932E+00 -0.11925E+00 127 0.432E+00 0.106E+01
RMM: 7 -0.753924027913E+02 0.12419E+01 -0.39687E+00 74 0.587E+00 0.772E-01
RMM: 6 -0.766342990567E+02 0.24745E+01 -0.17495E+00 74 0.383E+00 0.601E+00
RMM: 9 -0.753660168310E+02 0.46864E-02 -0.31216E-02 79 0.618E-01 0.163E-01
RMM: 6 -0.766342990567E+02 0.24745E+01 -0.17495E+00 74 0.383E+00 0.601E+00
RMM: 6 -0.766342990567E+02 0.24745E+01 -0.17495E+00 74 0.383E+00 0.601E+00
RMM: 8 -0.753707032123E+02 0.21700E-01 -0.16991E-01 78 0.155E+00 0.291E-01
RMM: 8 -0.753707032123E+02 0.21700E-01 -0.16991E-01 78 0.155E+00 0.291E-01
RMM: 6 -0.766342990567E+02 0.24745E+01 -0.17495E+00 74 0.383E+00 0.601E+00
RMM: 6 -0.766342990567E+02 0.24745E+01 -0.17495E+00 74 0.383E+00 0.601E+00
RMM: 8 -0.753707032123E+02 0.21700E-01 -0.16991E-01 78 0.155E+00 0.291E-01
RMM: 6 -0.766342990567E+02 0.24745E+01 -0.17495E+00 74 0.383E+00 0.601E+00
RMM: 6 -0.766342990567E+02 0.24745E+01 -0.17495E+00 74 0.383E+00 0.601E+00
RMM: 8 -0.753707032123E+02 0.21700E-01 -0.16991E-01 78 0.155E+00 0.291E-01
RMM: 7 -0.753924027913E+02 0.12419E+01 -0.39687E+00 74 0.587E+00 0.772E-01
RMM:  10 -0.753693012671E+02 -0.32844E-02 -0.57262E-03 64 0.300E-01 0.646E-02
RMM: 7 -0.753924027913E+02 0.12419E+01 -0.39687E+00 74 0.587E+00 0.772E-01
RMM: 7 -0.753924027913E+02 0.12419E+01 -0.39687E+00 74 0.587E+00 0.772E-01
RMM: 9 -0.753660168310E+02 0.46864E-02 -0.31216E-02 79 0.618E-01 0.163E-01
RMM: 7 -0.753924027913E+02 0.12419E+01 -0.39687E+00 74 0.587E+00 0.772E-01
RMM: 9 -0.753660168310E+02 0.46864E-02 -0.31216E-02 79 0.618E-01 0.163E-01
RMM: 7 -0.753924027913E+02 0.12419E+01 -0.39687E+00 74 0.587E+00 0.772E-01
RMM: 9 -0.753660168310E+02 0.46864E-02 -0.31216E-02 79 0.618E-01 0.163E-01
RMM:  11 -0.753711259534E+02 -0.18247E-02 -0.20195E-03 52 0.164E-01 0.562E-02
RMM: 8 -0.753707032123E+02 0.21700E-01 -0.16991E-01 78 0.155E+00 0.291E-01
RMM: 7 -0.753924027913E+02 0.12419E+01 -0.39687E+00 74 0.587E+00 0.772E-01
RMM: 7 -0.753924027913E+02 0.12419E+01 -0.39687E+00 74 0.587E+00 0.772E-01
RMM: 9 -0.753660168310E+02 0.46864E-02 -0.31216E-02 79 0.618E-01 0.163E-01
RMM: 8 -0.753707032123E+02 0.21700E-01 -0.16991E-01 78 0.155E+00 0.291E-01
RMM: 8 -0.753707032123E+02 0.21700E-01 -0.16991E-01 78 0.155E+00 0.291E-01
RMM:  10 -0.753693012671E+02 -0.32844E-02 -0.57262E-03 64 0.300E-01 0.646E-02
RMM:  10 -0.753693012671E+02 -0.32844E-02 -0.57262E-03 64 0.300E-01 0.646E-02
RMM: 8 -0.753707032123E+02 0.21700E-01 -0.16991E-01 78 0.155E+00 0.291E-01
RMM:  12 -0.753768727430E+02 -0.57468E-02 -0.23469E-03 53 0.156E-01 0.293E-02
RMM: 8 -0.753707032123E+02 0.21700E-01 -0.16991E-01 78 0.155E+00 0.291E-01
RMM: 9 -0.753660168310E+02 0.46864E-02 -0.31216E-02 79 0.618E-01 0.163E-01
RMM:  10 -0.753693012671E+02 -0.32844E-02 -0.57262E-03 64 0.300E-01 0.646E-02
RMM: 8 -0.753707032123E+02 0.21700E-01 -0.16991E-01 78 0.155E+00 0.291E-01
RMM:  10 -0.753693012671E+02 -0.32844E-02 -0.57262E-03 64 0.300E-01 0.646E-02
RMM: 8 -0.753707032123E+02 0.21700E-01 -0.16991E-01 78 0.155E+00 0.291E-01
RMM:  11 -0.753711259534E+02 -0.18247E-02 -0.20195E-03 52 0.164E-01 0.562E-02
RMM: 9 -0.753660168310E+02 0.46864E-02 -0.31216E-02 79 0.618E-01 0.163E-01
RMM: 9 -0.753660168310E+02 0.46864E-02 -0.31216E-02 79 0.618E-01 0.163E-01
RMM:  13 -0.753776208692E+02 -0.74813E-03 -0.25102E-04 42 0.726E-02
RMM:  11 -0.753711259534E+02 -0.18247E-02 -0.20195E-03 52 0.164E-01 0.562E-02
RMM: 9 -0.753660168310E+02 0.46864E-02 -0.31216E-02 79 0.618E-01 0.163E-01
RMM:  10 -0.753693012671E+02 -0.32844E-02 -0.57262E-03 64 0.300E-01 0.646E-02
RMM:  11 -0.753711259534E+02 -0.18247E-02 -0.20195E-03 52 0.164E-01 0.562E-02
RMM: 9 -0.753660168310E+02 0.46864E-02 -0.31216E-02 79 0.618E-01 0.163E-01
RMM:  11 -0.753711259534E+02 -0.18247E-02 -0.20195E-03 52 0.164E-01 0.562E-02
RMM:  12 -0.753768727430E+02 -0.57468E-02 -0.23469E-03 53 0.156E-01 0.293E-02
RMM: 9 -0.753660168310E+02 0.46864E-02 -0.31216E-02 79 0.618E-01 0.163E-01
RMM: 9 -0.753660168310E+02 0.46864E-02 -0.31216E-02 79 0.618E-01 0.163E-01
RMM:  10 -0.753693012671E+02 -0.32844E-02 -0.57262E-03 64 0.300E-01 0.646E-02
RMM:  10 -0.753693012671E+02 -0.32844E-02 -0.57262E-03 64 0.300E-01 0.646E-02
RMM:  11 -0.753711259534E+02 -0.18247E-02 -0.20195E-03 52 0.164E-01 0.562E-02
RMM:  12 -0.753768727430E+02 -0.57468E-02 -0.23469E-03 53 0.156E-01 0.293E-02
RMM:  10 -0.753693012671E+02 -0.32844E-02 -0.57262E-03 64 0.300E-01 0.646E-02
RMM:  13 -0.753776208692E+02 -0.74813E-03 -0.25102E-04 42 0.726E-02
RMM:  12 -0.753768727430E+02 -0.57468E-02 -0.23469E-03 53 0.156E-01 0.293E-02
RMM:  12 -0.753768727430E+02 -0.57468E-02 -0.23469E-03 53 0.156E-01 0.293E-02
RMM:  10 -0.753693012671E+02 -0.32844E-02 -0.57262E-03 64 0.300E-01 0.646E-02
RMM:  11 -0.753711259534E+02 -0.18247E-02 -0.20195E-03 52 0.164E-01 0.562E-02
1 F= -.75377621E+02 E0= -.75377621E+02  d E =-.753776E+02
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch  0.000E+00
trial: gam= 0.00000 g(F)=  0.771E-02 g(S)=  0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value=  0.771E-02
RMM:  10 -0.753693012671E+02 -0.32844E-02 -0.57262E-03 64 0.300E-01 0.646E-02
bond charge predicted
RMM:  11 -0.753711259534E+02 -0.18247E-02 -0.20195E-03 52 0.164E-01 0.562E-02
RMM:  10 -0.753693012671E+02 -0.32844E-02 -0.57262E-03 64 0.300E-01 0.646E-02
   N    E                   dE          d eps    ncg    rms       rms(c)
RMM:  13 -0.753776208692E+02 -0.74813E-03 -0.25102E-04 42 0.726E-02
RMM:  12 -0.753768727430E+02 -0.57468E-02 -0.23469E-03 53 0.156E-01 0.293E-02
RMM:  11 -0.753711259534E+02 -0.18247E-02 -0.20195E-03 52 0.164E-01 0.562E-02
RMM:  13 -0.753776208692E+02 -0.74813E-03 -0.25102E-04 42 0.726E-02
RMM:  13 -0.753776208692E+02 -0.74813E-03 -0.25102E-04 42 0.726E-02
RMM:  11 -0.753711259534E+02 -0.18247E-02 -0.20195E-03 52 0.164E-01 0.562E-02
RMM:  13 -0.753776208692E+02 -0.74813E-03 -0.25102E-04 42 0.726E-02
RMM:  12 -0.753768727430E+02 -0.57468E-02 -0.23469E-03 53 0.156E-01 0.293E-02
RMM:  11 -0.753711259534E+02 -0.18247E-02 -0.20195E-03 52 0.164E-01 0.562E-02
RMM:  11 -0.753711259534E+02 -0.18247E-02 -0.20195E-03 52 0.164E-01 0.562E-02
RMM:  12 -0.753768727430E+02 -0.57468E-02 -0.23469E-03 53 0.156E-01 0.293E-02
1 F= -.75377621E+02 E0= -.75377621E+02  d E =-.753776E+02
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch  0.000E+00
trial: gam= 0.00000 g(F)=  0.771E-02 g(S)=  0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value=  0.771E-02
RMM:  12 -0.753768727430E+02 -0.57468E-02 -0.23469E-03 53 0.156E-01 0.293E-02
bond charge predicted
DAV: 1 -0.753825192735E+02 -0.56465E-02 -0.11064E-01 100 0.119E+00 0.751E-02
   N    E                   dE          d eps    ncg    rms       rms(c)
RMM:  12 -0.753768727430E+02 -0.57468E-02 -0.23469E-03 53 0.156E-01 0.293E-02
RMM:  13 -0.753776208692E+02 -0.74813E-03 -0.25102E-04 42 0.726E-02
RMM:  13 -0.753776208692E+02 -0.74813E-03 -0.25102E-04 42 0.726E-02
RMM:  12 -0.753768727430E+02 -0.57468E-02 -0.23469E-03 53 0.156E-01 0.293E-02
1 F= -.75377621E+02 E0= -.75377621E+02  d E =-.753776E+02
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch  0.000E+00
trial: gam= 0.00000 g(F)=  0.771E-02 g(S)=  0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value=  0.771E-02
RMM:  12 -0.753768727430E+02 -0.57468E-02 -0.23469E-03 53 0.156E-01 0.293E-02
bond charge predicted
RMM:  13 -0.753776208692E+02 -0.74813E-03 -0.25102E-04 42 0.726E-02
   N    E                   dE          d eps    ncg    rms       rms(c)
RMM: 2 -0.753832027234E+02 -0.68345E-03 -0.64540E-03 60 0.336E-01
1 F= -.75377621E+02 E0= -.75377621E+02  d E =-.753776E+02
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch  0.000E+00
trial: gam= 0.00000 g(F)=  0.771E-02 g(S)=  0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value=  0.771E-02
bond charge predicted
1 F= -.75377621E+02 E0= -.75377621E+02  d E =-.753776E+02
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch  0.000E+00
trial: gam= 0.00000 g(F)=  0.771E-02 g(S)=  0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value=  0.771E-02
RMM:  13 -0.753776208692E+02 -0.74813E-03 -0.25102E-04 42 0.726E-02
   N    E                   dE          d eps    ncg    rms       rms(c)
bond charge predicted
1 F= -.75377621E+02 E0= -.75377621E+02  d E =-.753776E+02
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch  0.000E+00
trial: gam= 0.00000 g(F)=  0.771E-02 g(S)=  0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value=  0.771E-02
bond charge predicted
   N    E                   dE          d eps    ncg    rms       rms(c)
   N    E                   dE          d eps    ncg    rms       rms(c)
RMM:  13 -0.753776208692E+02 -0.74813E-03 -0.25102E-04 42 0.726E-02
DAV: 1 -0.753825192735E+02 -0.56465E-02 -0.11064E-01 100 0.119E+00 0.751E-02
RMM:  13 -0.753776208692E+02 -0.74813E-03 -0.25102E-04 42 0.726E-02
1 F= -.75377621E+02 E0= -.75377621E+02  d E =-.753776E+02
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch  0.000E+00
trial: gam= 0.00000 g(F)=  0.771E-02 g(S)=  0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value=  0.771E-02
DAV: 1 -0.753825192735E+02 -0.56465E-02 -0.11064E-01 100 0.119E+00 0.751E-02
bond charge predicted
RMM: 2 -0.753832027234E+02 -0.68345E-03 -0.64540E-03 60 0.336E-01
   N    E                   dE          d eps    ncg    rms       rms(c)
1 F= -.75377621E+02 E0= -.75377621E+02  d E =-.753776E+02
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch  0.000E+00
trial: gam= 0.00000 g(F)=  0.771E-02 g(S)=  0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value=  0.771E-02
bond charge predicted
DAV: 1 -0.753825192735E+02 -0.56465E-02 -0.11064E-01 100 0.119E+00 0.751E-02
DAV: 1 -0.753825192735E+02 -0.56465E-02 -0.11064E-01 100 0.119E+00 0.751E-02
   N    E                   dE          d eps    ncg    rms       rms(c)
2 F= -.75383203E+02 E0= -.75383202E+02  d E =-.558185E-02
trial-energy change: -0.005582  1 .order -0.003605 -0.007715 0.000504
step: 0.9387(harm=  0.9387)  dis= 0.00609  next Energy= -75.381242 (dE=-0.362E-02)
reached required accuracy - stopping structural energy minimisation
1 F= -.75377621E+02 E0= -.75377621E+02  d E =-.753776E+02
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch  0.000E+00
trial: gam= 0.00000 g(F)=  0.771E-02 g(S)=  0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value=  0.771E-02
DAV: 1 -0.753825192735E+02 -0.56465E-02 -0.11064E-01 100 0.119E+00 0.751E-02
bond charge predicted
   N    E                   dE          d eps    ncg    rms       rms(c)
1 F= -.75377621E+02 E0= -.75377621E+02  d E =-.753776E+02
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch  0.000E+00
trial: gam= 0.00000 g(F)=  0.771E-02 g(S)=  0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value=  0.771E-02
bond charge predicted
RMM: 2 -0.753832027234E+02 -0.68345E-03 -0.64540E-03 60 0.336E-01
   N    E                   dE          d eps    ncg    rms       rms(c)
1 F= -.75377621E+02 E0= -.75377621E+02  d E =-.753776E+02
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch  0.000E+00
trial: gam= 0.00000 g(F)=  0.771E-02 g(S)=  0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value=  0.771E-02
bond charge predicted
1 F= -.75377621E+02 E0= -.75377621E+02  d E =-.753776E+02
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch  0.000E+00
trial: gam= 0.00000 g(F)=  0.771E-02 g(S)=  0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value=  0.771E-02
bond charge predicted
   N    E                   dE          d eps    ncg    rms       rms(c)
RMM: 2 -0.753832027234E+02 -0.68345E-03 -0.64540E-03 60 0.336E-01
RMM: 2 -0.753832027234E+02 -0.68345E-03 -0.64540E-03 60 0.336E-01
   N    E                   dE          d eps    ncg    rms       rms(c)
RMM: 2 -0.753832027234E+02 -0.68345E-03 -0.64540E-03 60 0.336E-01
DAV: 1 -0.753825192735E+02 -0.56465E-02 -0.11064E-01 100 0.119E+00 0.751E-02
DAV: 1 -0.753825192735E+02 -0.56465E-02 -0.11064E-01 100 0.119E+00 0.751E-02
DAV: 1 -0.753825192735E+02 -0.56465E-02 -0.11064E-01 100 0.119E+00 0.751E-02
2 F= -.75383203E+02 E0= -.75383202E+02  d E =-.558185E-02
trial-energy change: -0.005582  1 .order -0.003605 -0.007715 0.000504
step: 0.9387(harm=  0.9387)  dis= 0.00609  next Energy= -75.381242 (dE=-0.362E-02)
reached required accuracy - stopping structural energy minimisation
DAV: 1 -0.753825192735E+02 -0.56465E-02 -0.11064E-01 100 0.119E+00 0.751E-02
RMM: 2 -0.753832027234E+02 -0.68345E-03 -0.64540E-03 60 0.336E-01
DAV: 1 -0.753825192735E+02 -0.56465E-02 -0.11064E-01 100 0.119E+00 0.751E-02
DAV: 1 -0.753825192735E+02 -0.56465E-02 -0.11064E-01 100 0.119E+00 0.751E-02
RMM: 2 -0.753832027234E+02 -0.68345E-03 -0.64540E-03 60 0.336E-01
2 F= -.75383203E+02 E0= -.75383202E+02  d E =-.558185E-02
trial-energy change: -0.005582  1 .order -0.003605 -0.007715 0.000504
step: 0.9387(harm=  0.9387)  dis= 0.00609  next Energy= -75.381242 (dE=-0.362E-02)
reached required accuracy - stopping structural energy minimisation
RMM: 2 -0.753832027234E+02 -0.68345E-03 -0.64540E-03 60 0.336E-01
2 F= -.75383203E+02 E0= -.75383202E+02  d E =-.558185E-02
trial-energy change: -0.005582  1 .order -0.003605 -0.007715 0.000504
step: 0.9387(harm=  0.9387)  dis= 0.00609  next Energy= -75.381242 (dE=-0.362E-02)
reached required accuracy - stopping structural energy minimisation
2 F= -.75383203E+02 E0= -.75383202E+02  d E =-.558185E-02
trial-energy change: -0.005582  1 .order -0.003605 -0.007715 0.000504
step: 0.9387(harm=  0.9387)  dis= 0.00609  next Energy= -75.381242 (dE=-0.362E-02)
reached required accuracy - stopping structural energy minimisation
2 F= -.75383203E+02 E0= -.75383202E+02  d E =-.558185E-02
trial-energy change: -0.005582  1 .order -0.003605 -0.007715 0.000504
step: 0.9387(harm=  0.9387)  dis= 0.00609  next Energy= -75.381242 (dE=-0.362E-02)
reached required accuracy - stopping structural energy minimisation
RMM: 2 -0.753832027234E+02 -0.68345E-03 -0.64540E-03 60 0.336E-01
RMM: 2 -0.753832027234E+02 -0.68345E-03 -0.64540E-03 60 0.336E-01
RMM: 2 -0.753832027234E+02 -0.68345E-03 -0.64540E-03 60 0.336E-01
2 F= -.75383203E+02 E0= -.75383202E+02  d E =-.558185E-02
trial-energy change: -0.005582  1 .order -0.003605 -0.007715 0.000504
step: 0.9387(harm=  0.9387)  dis= 0.00609  next Energy= -75.381242 (dE=-0.362E-02)
reached required accuracy - stopping structural energy minimisation
2 F= -.75383203E+02 E0= -.75383202E+02  d E =-.558185E-02
trial-energy change: -0.005582  1 .order -0.003605 -0.007715 0.000504
step: 0.9387(harm=  0.9387)  dis= 0.00609  next Energy= -75.381242 (dE=-0.362E-02)
reached required accuracy - stopping structural energy minimisation
2 F= -.75383203E+02 E0= -.75383202E+02  d E =-.558185E-02
trial-energy change: -0.005582  1 .order -0.003605 -0.007715 0.000504
step: 0.9387(harm=  0.9387)  dis= 0.00609  next Energy= -75.381242 (dE=-0.362E-02)
reached required accuracy - stopping structural energy minimisation
2 F= -.75383203E+02 E0= -.75383202E+02  d E =-.558185E-02
trial-energy change: -0.005582  1 .order -0.003605 -0.007715 0.000504
step: 0.9387(harm=  0.9387)  dis= 0.00609  next Energy= -75.381242 (dE=-0.362E-02)
reached required accuracy - stopping structural energy minimisation
2 F= -.75383203E+02 E0= -.75383202E+02  d E =-.558185E-02
trial-energy change: -0.005582  1 .order -0.003605 -0.007715 0.000504
step: 0.9387(harm=  0.9387)  dis= 0.00609  next Energy= -75.381242 (dE=-0.362E-02)
reached required accuracy - stopping structural energy minimisation
2 F= -.75383203E+02 E0= -.75383202E+02  d E =-.558185E-02
trial-energy change: -0.005582  1 .order -0.003605 -0.007715 0.000504
step: 0.9387(harm=  0.9387)  dis= 0.00609  next Energy= -75.381242 (dE=-0.362E-02)
reached required accuracy - stopping structural energy minimisation

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一日,老師在課堂上教偶認(rèn)字——帥.偶百思不得其解,正在這時(shí),同桌m(xù)m遞來(lái)一面鏡子,偶照之,頓時(shí)恍然大悟......[此廣告位招商！][此廣告位招商！]

1樓 2016-03-16 07:54:25

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onanosem

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What I cannot compute, I do not understand.

7樓2016-03-17 05:31:09

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2樓: Originally posted by akakcolin at 2016-03-16 09:59:17
pbs腳本的問(wèn)題？

用以前的vasp同樣的腳本，結(jié)果正常，只是新編譯的vasp結(jié)果比較亂

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3樓2016-03-16 10:57:38

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3樓: Originally posted by bird007 at 2016-03-15 14:57:38
用以前的vasp同樣的腳本，結(jié)果正常，只是新編譯的vasp結(jié)果比較亂...

哦，應(yīng)該是并行那塊的編譯沒(méi)搞好

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4樓2016-03-16 11:11:37

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bird007: 金幣+20, ★★★很有幫助 2016-03-16 23:58:44

這個(gè)是因?yàn)?nbsp; 編譯vasp用的mpi 和你運(yùn)行時(shí)候用的mpi 不一樣

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5樓2016-03-16 13:03:26

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