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[½»Á÷] BRIONS problemes:POTIM should be increased ÒÑÓÐ2È˲ÎÓë

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zzy870720z(½ð±Ò+1): ¹ÄÀø½»Á÷ 2011-07-16 17:16:59
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INCAR£º
ENCUT  = 400
ISTART = 0; ICHARG = 2;
ISMEAR = 1;
GGA=91;
SIGMA = 0.2;
NSW = 80;
IBRION = 1; ADDGRID=.TRUE.
ISIF = 2;
POTIM = 0.2;
EDIFF = 1E-4; EDIFFG = -1E-2;
LWAVE=.FALSE.
LCHARG=.FALSE.
LREAL = Auto
PREC = Accurate
POSCAR£º
1.00000000
      0.000000000000000       1.807350000000000      -1.807350000000000
       0.000000000000000       1.807350000000000       1.807350000000000
      29.458800000000000       0.000000000000000       0.000000000000000
   9
Direct
     0.0000000000000000   0.0000000000000000  -0.0000000000000001
0.0000000000000000   0.0000000000000000   0.1227035724469427
  0.0000000000000000   0.0000000000000000   0.2454071448938856
  0.0000000000000000   0.0000000000000000   0.3681107173408285
  0.0000000000000000   0.0000000000000000   0.4908142897877713
   0.5000000000000000   0.4999999999999998   0.0613517862234713
   0.5000000000000000   0.4999999999999998   0.1840553586704141
  0.5000000000000000   0.4999999999999998   0.3067589311173570
  0.5000000000000000   0.4999999999999998   0.4294625035642999
¼á³Ö¾ÍÊÇʤÀû£¬¹þ¹þ
2Â¥2011-07-14 21:23:43
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uuv2010

ÈÙÓþ°æÖ÷ (Ö°Òµ×÷¼Ò)

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zzy870720z(½ð±Ò+2): ллָ½Ì 2011-07-15 08:14:47
½«POTIM°´ÕÕÌáʾ¼Ó´óΪ£º
POTIM = 0.5;
»òÕßÖ±½Ó×¢Ê͵ô¾Í¿ÉÒÔ¡£

[ Last edited by uuv2010 on 2011-7-14 at 21:36 ]
3Â¥2011-07-14 21:32:43
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Òø³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
Originally posted by uuv2010 at 2011-07-14 21:32:43:
½«POTIM°´ÕÕÌáʾ¼Ó´óΪ£º
POTIM = 0.5;
»òÕßÖ±½Ó×¢Ê͵ô¾Í¿ÉÒÔ¡£

[ Last edited by uuv2010 on 2011-7-14 at 21:36 ]

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