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rainxin2008新蟲 (小有名氣)
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[求助]
結(jié)構(gòu)優(yōu)化完結(jié)果老出現(xiàn)ZBRENT: fatal error in bracketing
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我用VASP優(yōu)化完,查看結(jié)果時老出現(xiàn) ZBRENT: fatal error in bracketing。please rerun with smaller EDIFF, or copy CONTCAR to POSCAR and continue。剛開始INCAR中的EDIFF=1e-4,不收斂,后來改成1e-5,結(jié)果還是出現(xiàn)上面那句話。誰能幫我分析下原因。 INCAR文件如下: SYSTEM = Azoc MD PREC = Medium EDIFF = 1e-5 EDIFFG = -3e-2 IALGO = 48 NPAR = 4 LPLANE = .TRUE. ENCUT = 400 NELMIN = 3 LREAL = On ROPT = 1E-3 1E-3 1E-3 1E-3 ISYM = 0 NWRITE = 1 SPIN POLARIZATION SPECIFICATION ISPIN = 1 IONIC RELAXATION NSW = 200 NBLOCK = 1 IBRION = 2 ISIF = 0 POTIM = 0.4 LWAVE = .F. LCHARG = .F. ELECTRON OCCUPATION ISMEAR = 2 DOS Stuff SIGMA = 0.1 check T*S to make sure KPOINTS:3x3x1 POTCAR和POSCAR應該沒問題的 |
仿真建模與計算 | wly的好資源專輯 |
新蟲 (小有名氣)
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還有,我的POSCAR也貼下來 CIF file 1.0 9.9898004532 0.0000000000 0.0000000000 4.9949002266 8.6514209712 0.0000000000 0.0000000000 0.0000000000 22.0638008118 Au C H S 48 1 4 1 Direct 0 0 0.028689999 F F F 0.166669995 0.166669995 0.028689999 F F F 0.333330005 0.333330005 0.028689999 F F F 0.5 0 0.028689999 F F F 0.666670024 0.166669995 0.028689999 F F F 0.833329976 0.333330005 0.028689999 F F F 0 0.5 0.028689999 F F F 0.166669995 0.666670024 0.028689999 F F F 0.333330005 0.833329976 0.028689999 F F F 0.5 0.5 0.028689999 F F F 0.666670024 0.666670024 0.028689999 F F F 0.833329976 0.833329976 0.028689999 F F F 0.166669995 0 0.135409996 T T T 0.333330005 0.166669995 0.135409996 T T T 0 0.333330005 0.135409996 T T T 0.666670024 0 0.135409996 T T T 0.833329976 0.166669995 0.135409996 T T T 0.5 0.333330005 0.135409996 T T T 0.166669995 0.5 0.135409996 T T T 0.333330005 0.666670024 0.135409996 T T T 0 0.833329976 0.135409996 T T T 0.666670024 0.5 0.135409996 T T T 0.833329976 0.666670024 0.135409996 T T T 0.5 0.833329976 0.135409996 T T T 0.333330005 0 0.242119998 T T T 0 0.166669995 0.242119998 T T T 0.166669995 0.333330005 0.242119998 T T T 0.833329976 0 0.242119998 T T T 0.5 0.166669995 0.242119998 T T T 0.666670024 0.333330005 0.242119998 T T T 0.333330005 0.5 0.242119998 T T T 0 0.666670024 0.242119998 T T T 0.166669995 0.833329976 0.242119998 T T T 0.833329976 0.5 0.242119998 T T T 0.5 0.666670024 0.242119998 T T T 0.666670024 0.833329976 0.242119998 T T T 0 0 0.348839998 T T T 0.166669995 0.166669995 0.348839998 T T T 0.333330005 0.333330005 0.348839998 T T T 0.5 0 0.348839998 T T T 0.666670024 0.166669995 0.348839998 T T T 0.833329976 0.333330005 0.348839998 T T T 0 0.5 0.348839998 T T T 0.166669995 0.666670024 0.348839998 T T T 0.333330005 0.833329976 0.348839998 T T T 0.5 0.5 0.348839998 T T T 0.666670024 0.666670024 0.348839998 T T T 0.833329976 0.833329976 0.348839998 T T T 0.303519994 0.59246999 0.494740009 T T T 0.220149994 0.659539998 0.456409991 T T T 0.550610006 0.570360005 0.509270012 T T T 0.277330011 0.500820041 0.512490034 T T T 0.289310008 0.675300002 0.532989979 T T T 0.5 0.5 0.466679999 T T T |
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