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Prettyswan

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[½»Á÷] ¡¾ÇóÖú³É¹¦¡¿½á¹¹ÓÅ»¯Ö®Ç°£¬½á¹û±È½ÏºÃ£»½á¹¹ÓÅ»¯Ö®ºó£¬»ù̬ÓëÎÄÏ×±¨µÀ²»·û

ʵÑéºÍÎÄÏ×Öж¼Ö¤ÊµÁËCaFe2As2µÍλù̬ΪAFM1£¨ÎÒÃÇ×Ô¼ºÃüÃû£¬¼¸ÖÖ¿ÉÄܵĴ˽ṹÈçÏ£©

ÎÒ·¢ÏÖÈç¹ûÖ±½ÓʹÓÃʵÑéÖµ¶ø²»½øÐнṹÓÅ»¯£¨ISIF=3£©£¬ÄÇô¼ÆËã½á¹ûµÄÇ÷ÊÆ·ûºÏÎÄÏ×±¨µÀ£¬¸úÓÃwine2kµÄÇ÷ÊÆÒ²Ò»Ñù¡£
ÒýÓûØÌû:
AFM1
  free  energy   TOTEN  =       -61.279719 eV
AFM2
  free  energy   TOTEN  =       -61.255735 eV
AFM3
  free  energy   TOTEN  =       -61.189768 eV
AFM4
  free  energy   TOTEN  =       -60.938984 eV
AFM5
  free  energy   TOTEN  =       -60.879493 eV
AFM6
  free  energy   TOTEN  =       -61.222014 eV
AFM7
  free  energy   TOTEN  =       -61.169375 eV
FM
  free  energy   TOTEN  =       -60.824646 eV
NM
  free  energy   TOTEN  =       -61.00932 eV
End of all

Èç¹û¶ÔʵÑéÖµ½øÐÐÓÅ»¯£¬È»ºóʹÓÃÓÅ»¯ºóµÄ½á¹¹½øÐмÆË㣬²»½öÇ÷ÊÆ²»Ò»Ñù£¬¶øÇÒ»ù̬Ҳ²»ÊÇAFM1ÁË£º
ÒýÓûØÌû:
AFM1
  free  energy   TOTEN  =       -61.301294 eV
AFM2
  free  energy   TOTEN  =       -61.301168 eV
AFM3
  free  energy   TOTEN  =       -61.222014 eV
AFM4
  free  energy   TOTEN  =       -61.3327854 eV
AFM5
  free  energy   TOTEN  =       -61.334349 eV
AFM6
  free  energy   TOTEN  =       -61.222427 eV
AFM7
  free  energy   TOTEN  =       -61.222014 eV
FM
  free  energy   TOTEN  =       -61.332874 eV
NM
  free  energy   TOTEN  =       -61.32873 eV
End of all

ÕâÊÇÎÒÔڽṹÓÅ»¯ÒÔ¼°×ÜÄܼÆËãÖÐÓõ½µÄ¶ÔFMµÄINCARÎļþ£¬ÆäËûµÄÀàËÆ
ÒýÓûØÌû:
#######½á¹¹ÓÅ»¯µÄINCAR#############
System = CaFe2As2 fm:cell
PREC = Accurate
ISPIN = 2
ISMEAR = 1
ISTART = 0
ICHARG = 2
IBRION = 2
SIGMA = 0.18
EDIFF = 1E-5
EDIFFG = -1E-4
GGA = PE
NSW = 100
ENCUT = 400
ISIF = 3 #Full relaxtion
POTIM = 0.2
ISYM = 0

LORBIT = 11
LREAL = .FALSE.
NPAR = 1
LPLANE = .TRUE.
LSCALU = .FALSE.
NSIM = 4
##########¾²Ì¬¼ÆËãµÄINCAR##############
System = CaFe2As2 FM:dos
PREC = Accurate
ISPIN = 2
ISMEAR = -5
ISTART = 0
ICHARG = 2
SIGMA = 0.18
EDIFF = 1E-5
EDIFFG = -1E-4
GGA = PE
ENCUT = 400
POTIM = 0.2
ISYM = 0

LORBIT = 11
LREAL= .FALSE.
NPAR = 1
LPLANE = .TRUE.
NSIM = 4
###########·Ç×ÔÇ¢¼ÆËãµÄINCAR###########
System = CaFe2As2 fm:dos
PREC = Accurate
ISPIN = 2
ISMEAR = -5
ISTART = 1
ICHARG = 11
SIGMA = 0.18
EDIFF = 1E-5
EDIFFG = -1E-4
GGA = PE
ENCUT = 400
POTIM = 0.2
ISYM = 0

LORBIT = 11
LREAL= .FALSE.
NPAR = 1
LPLANE = .TRUE.
NSIM = 4

ÊǽṹÓÅ»¯µÄINCARÄÄÀï²»¶Ô£¿

[ Last edited by Prettyswan on 2011-3-24 at 10:12 ]

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[ Last edited by Prettyswan on 2011-4-19 at 10:36 ]
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Prettyswan(½ð±Ò+5): 2011-04-26 09:50:53
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Prettyswan(½ð±Ò+5): 2011-04-26 09:50:29
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2Â¥2011-03-15 14:07:17
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½ð³æ (СÓÐÃûÆø)


Prettyswan(½ð±Ò+5): 2011-04-26 09:50:34
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3Â¥2011-03-19 19:57:03
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vimtex

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ellsaking(½ð±Ò+1): ÄÜÏêϸ˵Ã÷ÏÂÈçºÎ¼ÓÈëUÖµÂð 2011-04-05 18:55:44
Prettyswan(½ð±Ò+10): 2011-04-26 09:50:20
ÒýÓûØÌû:
Originally posted by Prettyswan at 2011-03-14 11:35:32:
ʵÑéºÍÎÄÏ×Öж¼Ö¤ÊµÁËCaFe2As2µÍλù̬ΪAFM1£¨ÎÒÃÇ×Ô¼ºÃüÃû£¬¼¸ÖÖ¿ÉÄܵĴ˽ṹÈçÏ£©

µ«ÊÇÎÒ¼ÆËã̬ÃܶȵÄ×ÜÄÜÈ´ÊÇ£º
AFM1£ºfree  energy   TOTEN  =       -61 ...

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4Â¥2011-03-20 05:08:33
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2011-03-20 07:17   »Ø¸´  
Prettyswan(½ð±Ò+5): 2011-04-26 09:50:41
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