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×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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