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gleerat

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[½»Á÷] ¡¾ÇóÖú³É¹¦¡¿sigmaÓÅ»¯£¬EENTRO =-0.26359441¹Ì¶¨²»±ä ÒÑÓÐ7È˲ÎÓë

ÎÒ×öµÄsigmaÓÅ»¯£¬ÊÖ¶¯ÉèÖÃsigmaµÄÖµ0.02¡¢0.04¡¢0.06¡­¡­0.28£¬Ò»¸öÒ»¸ö·Ö±ð¼ÆË㣬ûÓÐÓýű¾¡£Kmesh£½6 6 6
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System = CaFe2As2 afm1£­opt
PREC = Accurate
ISPIN = 2
MAGMOM = 4*0 3 3 -3 -3 3 -3 -3 3 8*0
ISMEAR = 0
SGIMA = 0.22
ISTART = 0
EDIFF = 10E-5
ICHARG = 2
ENCUT = 310

LORBIT = 11
LREAL = Auto

ÕâÊǽá¹û£¬ÎҲ鿴ÁËËùÓнá¹û£¬·¢ÏÖ¶ÔÓÚ²»Í¬µÄsigmaÖµ£¬ËùÓеÄEENTROµÄÖµÍêȫһÑù(²»Ö»ÊÇ×îºóÒ»ÐеÄEENTRO =        -0.26359441)£º
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gleerat@gleerat-desktop:~/vasp/26$ grep "EENTRO" OUTCAR
  entropy T*S    EENTRO =        -0.07202821
  entropy T*S    EENTRO =        -0.14212867
  entropy T*S    EENTRO =        -0.21895060
  entropy T*S    EENTRO =        -0.25242841
  entropy T*S    EENTRO =        -0.27273366
  entropy T*S    EENTRO =        -0.18289984
  entropy T*S    EENTRO =        -0.18387828
  entropy T*S    EENTRO =        -0.24419213
  entropy T*S    EENTRO =        -0.26017728
  entropy T*S    EENTRO =        -0.25922644
  entropy T*S    EENTRO =        -0.26458386
  entropy T*S    EENTRO =        -0.26304828
  entropy T*S    EENTRO =        -0.26359441
gleerat@gleerat-desktop:~/vasp/22$ grep "EENTRO" OUTCAR
  entropy T*S    EENTRO =        -0.07202821
  entropy T*S    EENTRO =        -0.14212867
  entropy T*S    EENTRO =        -0.21895060
  entropy T*S    EENTRO =        -0.25242841
  entropy T*S    EENTRO =        -0.27273366
  entropy T*S    EENTRO =        -0.18289984
  entropy T*S    EENTRO =        -0.18387828
  entropy T*S    EENTRO =        -0.24419213
  entropy T*S    EENTRO =        -0.26017728
  entropy T*S    EENTRO =        -0.25922644
  entropy T*S    EENTRO =        -0.26458386
  entropy T*S    EENTRO =        -0.26304828
  entropy T*S    EENTRO =        -0.26359441
gleerat@gleerat-desktop:~/vasp/22$

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[ Last edited by gleerat on 2010-8-11 at 15:45 ]
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Prettyswan

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gleerat

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