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maoyt77

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专业: 配位化学

[交流] 【求助】又错了

LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1    0.692710412165E+02 0.69271E+02 -0.79366E+03 36 0.714E+02
DAV: 2 -0.136731033996E+02 -0.82944E+02 -0.82279E+02 28 0.257E+02
DAV: 3 -0.159298078441E+02 -0.22567E+01 -0.22628E+01 40 0.396E+01
DAV: 4 -0.159622947661E+02 -0.32487E-01 -0.32447E-01 28 0.535E+00
DAV: 5 -0.159654912028E+02 -0.31964E-02 -0.31956E-02 48 0.110E+00 0.101E+01
DAV: 6 -0.126822895273E+02 0.32832E+01 -0.25247E+01 42 0.393E+01 0.237E+00
DAV: 7 -0.126053303269E+02 0.76959E-01 -0.44231E-01 48 0.649E+00 0.899E-01
DAV: 8 -0.125848801787E+02 0.20450E-01 -0.51571E-02 34 0.142E+00 0.208E-01
DAV: 9 -0.125841554184E+02 0.72476E-03 -0.11329E-02 48 0.766E-01 0.648E-02
DAV:  10 -0.125840725827E+02 0.82836E-04 -0.93063E-04 34 0.245E-01 0.815E-03
DAV:  11 -0.125840739565E+02 -0.13738E-05 -0.17254E-05 28 0.299E-02 0.223E-03
DAV:  12 -0.125840744051E+02 -0.44856E-06 -0.32511E-06 48 0.116E-02
1 F= -.12584074E+02 E0= -.12574155E+02  d E =-.297570E-01
writing wavefunctions
这是什么问题导致的
[search]运行错误[/search]

[ Last edited by wuchenwf on 2009-6-23 at 20:13 ]

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