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[½»Á÷] ÓÃVASP5.3¼ÆËãbcc-FeµÄµ¯ÐÔϵÊý²½Öè ÒÑÓÐ6È˲ÎÓë

×î½üÒ»Ö±ÔÚ̽Ë÷ÓÃVASP5.3¼ÆË㵯ÐÔϵÊý£¬ÒÔbcc-FeΪÀý£¬·¢ÏÖVASP ÊÖ²áÉÏÃæËµµÄºÜÁýͳ£¬½ö½öÓÃÓÅ»¯ºÃµÄ¾§¸ñ³£ÊýÐÞ¸ÄIBRION =  6£¬ISIF   =      3£¬NFREE = 4ºó¼ÆËãµÃµ½µÄµ¯ÐÔϵÊý²¢²»×¼È·¡£È»ºóÔÚ³õ²½ÓÅ»¯ºÃµÄ¾§¸ñ³£ÊýµÄ»ù´¡ÉϲÉÓÃÏÂÃæµÄINCAR ÉèÖÃÔÙÌá¸ß¾«¶È½øÒ»²½ÓÅ»¯£º
SYSTEM = graphite(100)

Start parameter for this Run:
#   ISTART =      1
  # NPAR   =     2
#  LREAL  = .TRUE.
   ENCUT  =  400
   ISPIN  =   2
   MAGMOM =  2*3
Electronic Relaxation 1
   ISMEAR =  1
   SIGMA  =  0.2
   NELMIN =     2
   NELM   =    80
   EDIFF  =   1E-05   stopping-criterion for ELM
Ionic Relaxation 1
   NSW    =   100
   IBRION =  1
   EDIFFG =    -0.001   stopping-criterion for ELM
  ISIF   =      3
DOS related values:
  LORBIT = 10
  #NFREE = 4
# ISYM=0
  POTIM=0.015
PREC=Accurate
ÕâʱºòÓÅ»¯ºÃµÄCONTCAR Ϊ£º
Fe bulk
   1.00000000000000
     2.8306224245125096    0.0000000000000000    0.0000000000000000
     0.0000000000000000    2.8306224245125096    0.0000000000000000
     0.0000000000000000    0.0000000000000000    2.8306224245125096
   Fe
     2
Selective dynamics
Direct
  0.0000000000000000  0.0000000000000000  0.0000000000000000   T   T   T
  0.5000000000000000  0.5000000000000000  0.5000000000000000   T   T   T
Õâʱºò½«CONTCAR ¿½±´µ½POSCARÖÐÐÞ¸ÄINCARÖвÎÊý
   NSW    =   1
   IBRION =  6
   È¥µôNFREEǰµÄ#
ÖØÐÂÌá½»£¨É¾È¥WAVCAR£©
×îºóÔÚOUTCARÀïÃæ¿ÉÒԵõ½µ¯ÐÔϵÊý£º
TOTAL ELASTIC MODULI (kBar)
Direction    XX          YY          ZZ          XY          YZ          ZX
--------------------------------------------------------------------------------
XX        2666.2622   1478.7279   1478.7279      0.0000      0.0000      0.0000
YY        1478.7279   2666.2622   1478.7279      0.0000      0.0000      0.0000
ZZ        1478.7279   1478.7279   2666.2622      0.0000      0.0000      0.0000
XY           0.0000      0.0000      0.0000    985.3189      0.0000      0.0000
YZ           0.0000      0.0000      0.0000      0.0000    985.3189      0.0000
ZX           0.0000      0.0000      0.0000      0.0000      0.0000    985.3189
--------------------------------------------------------------------------------
C_11=267 GPa  C_21=148 GPa  C_44=99 GPa.
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