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Fermi energy: -3.70010920918 eV

...............

# Energy Spectrum
# -----------------------------------------------------------------------------
# Energy (eV)
        .....
        -6.05
        -6.05
        -3.93
        -3.39
        -3.39
        -3.32
        -2.41
        -2.41
        -2.29
        -1.34
        -1.19
        -1.19
        -0.94
         1.93
         1.94
         2.63
        .....


ÇëÎÊÄĸöÊÇHOMO ºÍLUMO ÄÜÁ¿£¿Ð»Ð»£¡

[ Last edited by SHY31 on 2008-12-31 at 10:31 ]
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y1ding

Ìú¸Ëľ³æ (ÖøÃûдÊÖ)

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anyipeng(½ð±Ò+1,VIP+0):лл
-3.93
Fermi energy: -3.70010920918 eV
        -3.39
2Â¥2008-12-31 09:24:55
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anyipeng

½ð³æ (СÓÐÃûÆø)

лл£¬Õâ¸öµ¥·Ö×ÓÄÜÆ×ÊÇûÓн«FermiÒÆµ½0´¦µÄÂ𣬿É˵Ã÷ÊéÖеÄH2OµÄÀý×Ó½á¹ûÎļþÊÇ
Energy eigenvalues for water (in eV)

-----------------------------------------
  LDA             GGA             diff
-----------------------------------------
-24.243         -24.376           0.133
-12.470         -12.442          -0.028
-8.187          -8.129          -0.058
-6.140          -5.988          -0.152
  1.811           1.977          -0.166
  4.195           4.342          -0.147
11.994          12.330          -0.336

ÆäÖÐ6.140 eVÊÇHOMO£¬1.811 ÊÇLUMO£¬ÕâÁ½ÖÖÊä³ö½á¹ûΪºÎ²»Ò»ÑùÄÇ£¿
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3Â¥2008-12-31 09:39:13
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