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guoshukuan

Í­³æ (СÓÐÃûÆø)


[½»Á÷] hybrid ÔÓ»¯·ºº¯ ÄÜÁ¿²»ÊÕÁ²

ÎÒÔÚÓÃHSE06ÔÓ»¯·ºº¯¼ÆËã8¸öÔ­×ÓµÄsi£¬ÆäÖÐÒ»¸ö±»FeÌæ´úʱ£¬½á¹¹ÓÅ»¯²»ÊÕÁ²£¬¶øÇÒÄÜÁ¿ÎªÕýÖµ£¬ÇëÇóËã¹ýµÄ¸ßÊÖÖ¸µãÃÔ½ò£¬Ð»Ð»¡£
INCAR:

general:
System = Si and Fe
GGA=PS
LHFCALC= .TRUE.   ; HFSCREEN=0.2
TIME=0.4
PRECFOCK=A
ENCUT=320
ALGO=Damped   
# IALGO=48
ISTART=1   ; ICHARG=2
EDIFF=1E-5   ; EDIFFG= -0.001  
IBRION=2
ISMEAR=0  ; SIGMA=0.1
LWAVE= .F.  
# LCHARG=.F.
NSW=60
AEXX=0.25
ISIF=3
MAGMOM=7*1  1*4
ISPIN=2

POSCAR:

Si and Fe                              
   1.00000000000000     
     5.4299999999999997    0.0000000000000000    0.0000000000000000
     0.0000000000000000    5.4299999999999997    0.0000000000000000
     0.0000000000000000    0.0000000000000000    5.4299999999999997
   7   1
Selective dynamics
Direct
  0.0091817096424798  0.0091817096424798  0.0091817096424798   T   T   T
  0.0091817096424798  0.4908182903575202  0.4908182903575202   T   T   T
  0.4908182903575202  0.0091817096424798  0.4908182903575202   T   T   T
  0.4908182903575202  0.4908182903575202  0.0091817096424798   T   T   T
  0.7500000000000000  0.2500000000000000  0.7500000000000000   T   T   T
  0.2500000000000000  0.7500000000000000  0.7500000000000000   T   T   T
  0.7500000000000000  0.7500000000000000  0.2500000000000000   T   T   T
  0.2500000000000000  0.2500000000000000  0.2500000000000000   T   T   T

KPOINTS:

K-Points
0
Monkhorst Pack
  5  5  5
  0  0  0
Êä³öµã×Ó²½ÄÜÁ¿£º

free energy    TOTEN  =       -50.17243544 eV
  free energy    TOTEN  =       103.21275248 eV
  free energy    TOTEN  =       182.01042277 eV
  free energy    TOTEN  =       362.01174714 eV
  free energy    TOTEN  =       275.36280069 eV
  free energy    TOTEN  =        58.40916499 eV
  free energy    TOTEN  =       233.99644103 eV
  free energy    TOTEN  =       171.05094863 eV
  free energy    TOTEN  =       323.28251829 eV
  free energy    TOTEN  =       268.82301938 eV
  free energy    TOTEN  =        79.10786303 eV
  free energy    TOTEN  =       209.15048655 eV
  free energy    TOTEN  =       171.23408273 eV
  free energy    TOTEN  =       280.17039047 eV
  free energy    TOTEN  =       169.99714955 eV
  free energy    TOTEN  =       211.99923143 eV
  free energy    TOTEN  =       138.28970481 eV
  free energy    TOTEN  =       204.38295824 eV
  free energy    TOTEN  =       168.47022463 eV
  free energy    TOTEN  =       259.48589798 eV
  free energy    TOTEN  =        -2.16399520 eV
  free energy    TOTEN  =       224.62691572 eV
  free energy    TOTEN  =       255.72806543 eV
  free energy    TOTEN  =       249.94290905 eV
  free energy    TOTEN  =        -6.60880192 eV
  free energy    TOTEN  =       219.21579666 eV
  free energy    TOTEN  =       209.62226102 eV
  free energy    TOTEN  =       268.47228623 eV
  free energy    TOTEN  =        -7.55242431 eV
  free energy    TOTEN  =       223.53900264 eV

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LAPACK: Routine ZPOTRF failed!          32
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
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orbital

ľ³æ (СÓÐÃûÆø)


¡ï ¡ï
guoshukuan(½ð±Ò+2): лл²ÎÓë
sunyang1988: ½ð±Ò+1, лл½»Á÷ 2012-07-17 09:29:40
½¨ÒéÄãÏÈcheckÒ»ÏÂVASP³ÌÐò±¾ÉíÊÇ·ñÒѾ­±»ÕýÈ·±àÒëºÍ°²×°
9Â¥2012-07-16 21:17:49
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ľ³æ (ÖøÃûдÊÖ)


¡ï ¡ï
guoshukuan(½ð±Ò+2): лл²ÎÓë
sunyang1988: ½ð±Ò+1, лл½»Á÷ 2012-07-17 09:29:18
ISTART=1?
Ī·ÇÔÚÓÅ»¯Ö®Ç°»¹×öÁËÒ»´ÎDFT¼ÆË㣿
2Â¥2012-07-16 17:25:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

rxd337

ľ³æ (ÕýʽдÊÖ)


¡ï ¡ï
guoshukuan(½ð±Ò+2): лл²ÎÓë
sunyang1988: ½ð±Ò+1, лл½»Á÷ 2012-07-17 09:29:27
ÄãµÄÄÜÁ¿ÕæµÄºÜÆæ¹Ö£¬ÄãÕæÐÄÈ·¶¨ÓõÄÊÆº¯ÊýPOTCARûÎÊÌâÂ𣬼ÆËã²ÎÊýÎÞÂÛ×ÜôÉèÖÃÓ¦¸ÃûÄÇôÔã¸â°É
3Â¥2012-07-16 17:47:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

guoshukuan

Í­³æ (СÓÐÃûÆø)


ÒýÓûØÌû:
2Â¥: Originally posted by »¨ÎÞ´Ì at 2012-07-16 17:25:27
ISTART=1?
Ī·ÇÔÚÓÅ»¯Ö®Ç°»¹×öÁËÒ»´ÎDFT¼ÆË㣿

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10Â¥2012-07-17 09:09:35
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wlxwlx10265Â¥
2012-07-16 18:30   »Ø¸´  
guoshukuan(½ð±Ò+2): лл²ÎÓë
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