| 查看: 1161 | 回复: 1 | ||
| 【悬赏金币】回答本帖问题，作者Qianwenxin02将赠送您 5 个金币 | ||
Qianwenxin02新虫 (初入文坛)
|
[求助]
VASP
|
|
|
C-C偶联的中间体优化不出来，断键了，该怎末解决呢，下面是incar文件包 SYSTEM = H2 # Startparameter for this run: PREC = Accurate ISPIN = 2 #MAGMOM = 2.0 2.0 2.0 2.0 4*0.0 ENCUT = 400 # Electronic Relaxation EDIFF = 1E-04 # 7.14 # stopping-criterion for ELM # LREAL = Auto # 7.34 # real-space projection : .FALSE. for systems < 20 atoms IALGO = 48 # 7.38 # algorithm : use 48 for large systems, 8 otherwise ISTART = 0 ICHARG = 2 #NELMIN = 5 # 7.13 # require at least 5 electronic iterations per ionic step LREAL = .FALSE. #RWIGS = 1.746 1.323 0.900 #NPAR=1 # Ionic relaxation EDIFFG = -1E-02 # 7.16 # convergence criterion for ions; positive = max energy change NSW = 500 # 7.17 # number of steps for IOM IBRION = 2 # 7.19 # ionic relax: 0-MD 1-quasi-New 2-CG ISIF = 2 # 7.21 # stress and relaxation: 2=const.Cell;3=Vol&Cell-relax;4=const.Vol&Cell.adjust ISMEAR = 1 SIGMA = 0.2 #LSDA_U #LDAU = .TRUE. #LDAUTYPE = 2 #LDAUL = -1 2 #LDAUU = 0.0 2.5 #LDAUJ = 0.0 0.5 #LDAUPRINT = 2 #HSE06 #LHFCALC = .TRUE. #HFSCREEN = 0.207 #ALGO = Dumped #TIME = 0.2 #PRECFOCK= N #AEXX = 0.25 #NELM = 250 #ENCUTFOCK = 0 #NKRED = 2 #f-electron #LMAXMIX = 4 #DOS #NEDOS = 3000 #EMIN = -30.0 #EMAX = 30.0 #NBANDS = 150 #NSIM = 4 #NPAR = 2 #LPLAN = .TRUE. #LSCALU = .FALSE. NWRITE = 0 LORBIT = 11 LWAVE = .FALSE. LCHARG = .FALSE. NPAR=4 |
回复此楼» 猜你喜欢
0857调剂
已经有7人回复
-
085600 英一数二272求调剂
已经有20人回复
-
考研复试调剂，过国家线的同学都可报名
已经有7人回复
-
0854复试调剂 276
已经有7人回复
-
【2026 硕士调剂】课题组 招收调剂生
已经有5人回复
-
298求调剂
已经有7人回复
-
接收调剂
已经有17人回复
-
高分子化学与物理调剂
已经有16人回复
-
085602化学工程350，调剂，有没有211的
已经有8人回复
-
求调剂院校
已经有7人回复
2楼2024-12-17 08:10:50
5