| 查看: 1492 | 回复: 2 | ||
| 【悬赏金币】回答本帖问题，作者孟浩宇12将赠送您 30 个金币 | ||
[求助]
在VASP中进行结构优化的时候，CONTCAR文件一直都是0
|
||
|
我在使用VASP的时候，，CONTCAR文件一直都是0，实在是想不到原因，感谢各位老师不吝赐教。以下是我的输入文件 INCAR ##### initial parameters I/O ##### SYSTEM = NiCoZnP #KPAR = 4 NCORE = 12 # number of compute cores that work on an individual orbital ISTART = 1 # whether or not to read the WAVECAR file. ICHARG = 1 # how VASP constructs the initial charge density. LWAVE = .TRUE. # whether the wavefunctions are written to the WAVECAR file LCHARG = .TRUE. # LCHARG determines whether the charge densities (files CHGCAR and CHG) are written. LVTOT = .FALSE. # whether the total local potential is written to the LOCPOT file LVHAR = .FALSE. # whether the electrostatic potential is written to the LOCPOT file LELF = .FALSE. # whether to create an ELFCAR file or not. # LORBIT = 11 # determines whether the PROCAR or PROOUT files are written. #### Electronic Relaxation #### ENCUT = 400 # cutoff energy for the planewave basis set in eV ISMEAR = 1 # how the partial occupancies are set for each orbital. SIGMA = 0.2 # the width of the smearing in eV. EDIFF = 1E-5 # global break condition for the electronic SC-loop NELMIN = 5 # specifies the minimum number of electronic SCF steps. NELM = 600 # maximum number of electronic SC (selfconsistency) steps GGA = PE # type of generalized-gradient-approximation one wishes to use. LREAL = Auto # whether the projection operators are evaluated in real-space or in reciprocal space. #LDIPOL = .TRUE. #IDIPOL = 3 # add dipole correction ISYM = 0 # determines the way VASP treats symmetry. # ALGO = Fast # electronic minimisation algorithm PREC = Normal # specifies the "precision"-mode # ADDGRID = .TRUE. # whether an additional support grid is used for the evaluation of the augmentation charges AMIX = 0.2 BMIX = 0.0001 AMIX_MAG = 0.8 BMIX_MAG = 0.0001 # MAXMIX = 40 #### Magnetic parameters #### ISPIN = 2 MAGMOM = 18*2.0 30*0.0 18*2.0 20*2.0 # NUPDOWN = 0 # VOSKOWN = 1 #### Geometry opt parameters #### EDIFFG = -0.08 # EDIFFG defines the break condition for the ionic relaxation loop. IBRION = 2 # IBRION determines how the ions are updated and moved. POTIM = 0.2 # POTIM sets the time step (MD) or step width scaling (ionic relaxations). NSW = 300 # maximum number of ionic steps. ISIF = 2 # determines whether the stress tensor is calculated and which principal degrees-of-freedom are allowed to change # NFREE = 2 |
回复此楼» 猜你喜欢
让我中一个面上吧！
已经有15人回复
-
2026年的国家社科基金项目通讯评审的新规则与新动向、新挑战
已经有5人回复
-
跳槽后在研项目怎么办？
已经有10人回复
-
什么时候开奖？
已经有10人回复
-
2026国自然函评费到账
已经有16人回复
-
今天放榜吗？
已经有16人回复
-
93BebMhtakh前后11位开头都是大写
已经有8人回复
-
范进中举一文的中心思想
已经有4人回复
-
只有每年这种时候来逛逛小木虫
已经有26人回复
-
filecode，4个jtjc了
已经有16人回复
fgmsyutong
木虫 (文坛精英)
- 应助: 2 (幼儿园)
- 金币: 3720
- 散金: 25357
- 红花: 14
- 帖子: 26267
- 在线: 414.4小时
- 虫号: 13981358
- 注册: 2019-02-07
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
2楼2023-08-02 03:39:57
3楼2023-08-02 17:39:47
40