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hwceng0816

ľ³æ (ÖøÃûдÊÖ)


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Initial  -1.75451264E+004  1.67125092E+000                     13535.93  <-- SCF
Warning: There are no empty bands for at least one kpoint and spin; this may
          slow the convergence and/or lead to an inaccurate groundstate.
          If this warning persists, you should consider increasing nextra_bands
          and/or reducing smearing_width in the param file.
          Recommend using nextra_bands of 21 to 33.                             
  
      1  -1.76037302E+004  1.53846150E+000   4.88364692E+000   13546.77  <-- SCF
Warning: There are no empty bands for at least one kpoint and spin; this may
          slow the convergence and/or lead to an inaccurate groundstate.
          If this warning persists, you should consider increasing nextra_bands
          and/or reducing smearing_width in the param file.
          Recommend using nextra_bands of 21 to 33.                             
  
      2  -1.76045282E+004  1.53859321E+000   6.64992661E-002   13561.88  <-- SCF
Warning: There are no empty bands for at least one kpoint and spin; this may
          slow the convergence and/or lead to an inaccurate groundstate.
          If this warning persists, you should consider increasing nextra_bands
          and/or reducing smearing_width in the param file.
          Recommend using nextra_bands of 21 to 33.                             
  
      3  -1.75860197E+004  1.76348380E+000  -1.54237608E+000   13578.70  <-- SCF
      4  -1.75698473E+004  1.96143209E+000  -1.34770147E+000   13594.93  <-- SCF
      5  -1.75714922E+004  1.86117631E+000   1.37077228E-001   13613.40  <-- SCF
      6  -1.75713110E+004  1.88326023E+000  -1.50998975E-002   13630.24  <-- SCF
      7  -1.75712711E+004  1.89356659E+000  -3.32315369E-003   13646.91  <-- SCF
      8  -1.75712656E+004  1.89617915E+000  -4.57923993E-004   13664.75  <-- SCF
      9  -1.75712566E+004  1.90138445E+000  -7.53081535E-004   13681.54  <-- SCF
     10  -1.75712578E+004  1.90541624E+000   1.04547640E-004   13698.35  <-- SCF
     11  -1.75712592E+004  1.90479796E+000   1.12248603E-004   13714.19  <-- SCF
     12  -1.75712593E+004  1.90441245E+000   9.16745080E-006   13727.34  <-- SCF
     13  -1.75712592E+004  1.90426781E+000  -8.63085092E-006   13741.08  <-- SCF
------------------------------------------------------------------------ <-- SCF
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wenzhiqin

ľ³æ (ÕýʽдÊÖ)


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Сľ³æ: ½ð±Ò+0.5, ¸ø¸öºì°ü£¬Ð»Ð»»ØÌû
°Ñempty band ÉèÖÃÔÚ21¡ª33Ö®¼äÊÔÊÔ
2Â¥2012-03-27 14:47:21
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

hwceng0816

ľ³æ (ÖøÃûдÊÖ)


ÒýÓûØÌû:
2Â¥: Originally posted by wenzhiqin at 2012-03-27 14:47:21:
°Ñempty band ÉèÖÃÔÚ21¡ª33Ö®¼äÊÔÊÔ

ÊǰÑ20%µ÷µ½21-33%ÊÇÂð£¿
3Â¥2012-03-27 15:00:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

wenzhiqin

ľ³æ (ÕýʽдÊÖ)


ÒýÓûØÌû:
3Â¥: Originally posted by hwceng0816 at 2012-03-27 15:00:25:
ÊǰÑ20%µ÷µ½21-33%ÊÇÂð£¿

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4Â¥2012-03-27 15:25:52
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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