| 查看: 1583 | 回复: 5 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
[交流]
【求助】vasp计算Y2TIO7烧绿石 我设置的输入文件 vasp却不能读入！请高手帮助！ 已有3人参与
|
|||
|
poscar文件 SYSTEM = Y2TI207 10.09 0.0000000 5.0450000 5.0450000 5.0450000 0.0000000 5.0450000 5.0450000 5.0450000 0.0000000 4 4 14 Direct 0.500000 0.500000 0.500000 0.500000 1.500000 -1.000000 1.500000 -1.000000 0.500000 -1.000000 0.500000 1.500000 0.000000 0.000000 0.000000 0.000000 1.000000 0.500000 1.000000 0.500000 0.000000 0.500000 0.000000 1.000000 -0.092307 0.342307 0.342307 0.342307 0.907693 -0.092307 0.342307 -0.092307 0.342307 -0.092307 0.342307 0.907693 0.342307 0.342307 -0.092307 0.907693 -0.092307 0.342307 0.092307 0.657693 1.092307 -0.342307 0.092307 -0.342307 -0.342307 1.092307 1.092307 1.092307 -0.342307 0.657693 -0.342307 0.657693 1.092307 1.092307 1.092307 -0.342307 0.375000 0.375000 0.375000 -0.375000 0.625000 1.625000 INCAR文件： SYSTEM = Y2TI2O7 ISTART = 0 ; ICHARG = 2 ISMEAR = 0 ; SIGA = 0.1 LREAL = Atuo PERC = Accurate ENCUT = 450 IBRION = 2 ISIF = 2 EDIFF =1E-4 EDIFFG = -0.3 KPOINTS 文件 Automatic mesh 0 Monkhorst - pack 3 3 3 0.0 0.0 0.0 这样的设置 我不知道有什么问题！而vasp却不能运行！怎么啦？ |
回复此楼» 猜你喜欢
281求调剂（0805）
已经有8人回复
-
环境领域全国重点实验室招收博士1-2名
已经有3人回复
-
材料专硕306英一数二
已经有10人回复
-
301求调剂
已经有6人回复
-
一志愿天津大学化学工艺专业（081702）315分求调剂
已经有7人回复
-
302求调剂
已经有6人回复
-
26博士申请
已经有3人回复
-
268求调剂
已经有3人回复
-
311求调剂
已经有10人回复
-
被我言中：新模板不强调格式了，假专家开始管格式了
已经有4人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- VASP并行计算时，提示“超过CPU时限”而退出计算。请问如何解决？
已经有11人回复
- 《山海经》异兽（全图），图片格式并有注解。（三个压缩文件必须全部下载完毕才能看）
已经有562人回复
- 掺杂求高手指点：vasp 不同掺杂浓度模型设置。
已经有8人回复
- 请教各位高手，VASP算电荷有序需要设哪些参数啊？
已经有10人回复
- vasp计算DOS,以及如何判断参数的设置是合理的，达到要求的精度
已经有7人回复
- VASP计算：LORBIT设置出现问题
已经有5人回复
- vasp计算：优化能收敛，但同样的设置静态计算不收敛
已经有3人回复
- Vasp中删除一个键 输入文件如何表现出来？
已经有8人回复
- 表面带电缺陷体系VASP计算参数设置和模型搭建
已经有8人回复
- VASP中计算dos的相关设置
已经有6人回复
- VASP计算时的几个细节设置问题，希望有经验的人过来指点一下！
已经有23人回复
- 【求助】VASP计算的KPOINTS 设置，求助
已经有10人回复
- 【求助】请教vasp频率计算中的NSW
已经有7人回复
- 【求助】求VASP计算ZnO能带和态密度的详细输入设置
已经有15人回复
3楼2010-09-25 10:00:42
outcar的输出
|
vi OUTCAR vasp.4.6.35 3Apr08 complex executed on unknown date 2010.09.24 18:35:03 running on 1 nodes distr: one band on 1 nodes, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW Y_sv 10Feb1998 POTCAR: PAW Ti_sv 07Sep2000 POTCAR: PAW O 31May2000 POTCAR: PAW Y_sv 10Feb1998 VRHFIN =Y: 4s4p5s4d LEXCH = CA EATOM = 1049.7514 eV, 77.1545 Ry TITEL = PAW Y_sv 10Feb1998 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.200 partial core radius POMASS = 88.906; ZVAL = 11.000 mass and valenz RCORE = 2.600 outmost cutoff radius RWIGS = 3.430; RWIGS = 1.815 wigner-seitz radius (au A) ENMAX = 211.836; ENMIN = 158.877 eV RCLOC = 2.212 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 363.258 DEXC = .000 RMAX = 3.168 core radius for proj-oper RDEP = 2.745 core radius for depl-charge QCUT = -3.946; QGAM = 7.892 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 23 2.600 0 .000 23 2.600 "OUTCAR" 217L, 13026C 2,2 Top RCORE = 2.300 outmost cutoff radius RWIGS = 2.300; RWIGS = 1.217 wigner-seitz radius (au A) ENMAX = 274.719; ENMIN = 206.039 eV RCLOC = 1.701 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 482.848 DEXC = .000 RMAX = 2.782 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.381 radius for radial grids QCUT = -4.493; QGAM = 8.987 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 23 1.800 0 .000 23 2.300 0 .000 23 1.800 0 .000 23 2.300 1 .000 23 2.300 1 -.100 23 2.300 2 .000 23 2.300 2 .000 23 2.300 3 .000 7 .000 local pseudopotential read in partial core-charges read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in 75,4 41% local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 14.36 optimisation between [QCUT,QGAM] = [ 10.77, 21.69] = [ 32.49,131.70] Ry Optimized for a Real-space Cutoff 1.46 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.771 8.415 0.89E-05 0.12E-04 0.15E-07 0 10 10.771 10.115 0.32E-04 0.77E-04 0.93E-07 1 9 10.771 4.491 0.65E-04 0.88E-05 0.25E-07 1 9 10.771 12.215 0.11E-02 0.12E-03 0.50E-06 2 9 10.771 4.489 0.62E-04 0.17E-03 0.90E-07 2 9 10.771 42.651 0.13E-02 0.33E-02 0.15E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 16.25 optimisation between [QCUT,QGAM] = [ 10.73, 21.61] = [ 32.22,130.83] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.726 4.153 0.77E-05 0.70E-05 0.70E-08 0 8 10.726 13.322 0.80E-04 0.65E-04 0.34E-07 1 8 10.726 4.820 0.11E-03 0.87E-04 0.11E-07 1 8 10.726 4.841 0.14E-02 0.14E-03 0.49E-06 149,3 83% positions in direct lattice |
2楼2010-09-25 09:59:32
zhaohuxian
木虫 (正式写手)
- 应助: 0 (幼儿园)
- 金币: 3090.5
- 散金: 2
- 帖子: 314
- 在线: 94.6小时
- 虫号: 474887
- 注册: 2007-12-06
- 性别: MM
- 专业: 凝聚态物性 II ：电子结构
4楼2010-09-25 10:20:12
5楼2010-09-25 10:31:50
20