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ÇóÖú£ºÓÃVASP¼ÆËãSmCo5´ÅѧÐÔÖÊ£¬Ê¼ÖÕûÄܳöÏÖfÄÜ´øµç×Ó£¬ÕâÊÇÎªÊ²Ã´ÄØ£¿ Çó¸ßÊÖÖ¸½Ì£¿ ÕâÊÇÎÒµÄINCARÎļþ£ºÎļþ´úÂëÌØ±ðÊÇ´ÅѧÉèÖÃÓÐʲôÎÊÌâÂð£¿Çó¸ßÊÖÖ¸½Ì »¹ÓоÍÊÇMAGMOMµÄÉèÖ㬴žصĴóС£¬ÄÄЩÔ×ÓÊÇ×ÔÐýÏòÉÏ£¬ÄÄЩÔ×ÓÊÇ×ÔÑ¡Ïòϰ¡£¿ # SCF input for VASP # Note that VASP uses the FIRST occurence of a keyword SYSTEM = Sm Co5 (P6/mmm) ~ 947 minimized: C:/Documents and Settings/Administrator/Lb/SmCo5-107255(2001).cif (VASP) PREC = Accurate ENCUT = 500.000 IBRION = -1 NSW = 0 NELM = 60 NELMIN = 2 EDIFF = 1.0e-06 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 ALGO = Normal (blocked Davidson) LSORBIT = .TRUE. SAXIS = 1 0 0 MAGMOM = 2*0 2 2*0 2 2*0 2 2*0 2 2*0 2 2*0 -2 LDAU = .TRUE. LDAUTYPE = 1 LDAUL = 2 3 LDAUU = 4.2 7.1 LDAUJ = 0.8 1.1 LMAXMIX = 6 INIWAV = 1 ISTART = 0 ICHARG = 0 LWAVE = .TRUE. LCHARG = .TRUE. ADDGRID = .FALSE. LVTOT = .TRUE. LELF = .TRUE. ISMEAR = 1 SIGMA = 0.2 LREAL = .FALSE. RWIGS = 1.16 1.62 [ Last edited by langren24 on 2011-4-7 at 10:20 ] |
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