| 查看: 1397 | 回复: 4 | |||
[交流]
【求助】输出除了outcar其他都是空的 已有1人参与
|
| 骨灰级菜鸟一枚，刚刚入手基本属于完全不懂，不知道哪里出错了。 |
回复此楼» 猜你喜欢
A期刊撤稿
已经有5人回复
-
临港实验室与上科大联培博士招生1名
已经有8人回复
-
26申博自荐
已经有7人回复
-
想换工作。大多数高校都是 评职称时 认可5年内在原单位取得的成果吗？
已经有4人回复
-
带资进组求博导收留
已经有9人回复
-
求助大佬们，伤口沾上了乙腈
已经有6人回复
-
最近几年招的学生写论文不引自己组发的文章
已经有9人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 零点能ZPE修正时，OUTCAR中声子出现虚频，请高手给看看啊
已经有12人回复
- 如果通过计算声子后得到的OUTCAR文件判断极化方向？
已经有7人回复
- VASP计算得到的OUTCAR为什么没有给出费米能级？
已经有13人回复
- 从outcar中提取原子坐标的脚本
已经有14人回复
- VASP是不是可以设置OUTCAR的输出信息的详细程度
已经有8人回复
- 在计算完后在OUTCAR文件最后出现以下一个框框是什么意思
已经有9人回复
- OUTCAR中的 total charge 怎么来的啊？
已经有16人回复
- 【求助】为什么我的vasp屏幕输出和OUTCAR中有重复语句
已经有10人回复
- 【求助】NEB计算outcar中无各个镜像的能量输出
已经有6人回复
- 【求助】OUTCAR中有关K点内容的理解
已经有4人回复
- 【求助成功】NEB计算的一个stdout输出怎么解读?
已经有6人回复
- 【求助成功】OUTCAR->TOTAL-FORCE->X,Y,Z的正负表示力向什么方向?
已经有6人回复
- 【求助】OUTCAR中IALGO=68是什么意思?
已经有10人回复
倔强的坚果墙
铁杆木虫 (正式写手)
- 应助: 39 (小学生)
- 金币: 8437.1
- 散金: 52
- 红花: 12
- 帖子: 462
- 在线: 878小时
- 虫号: 1251958
- 注册: 2011-04-01
- 专业: 凝聚态物性 II ：电子结构
2楼2013-03-17 14:07:22
|
vasp.5.2.11 25Nov10 complex executed on LinuxIFC date 2013.03.17 13:19:04 running on 16 nodes distr: one band on 1 nodes, 16 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Cu 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = .000 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = .820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = .000 RMAX = 2.264 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids QCUT = -5.520; QGAM = 11.041 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 23 1.200 0 -.700 23 1.200 1 .000 23 1.520 1 .600 23 1.520 2 .000 7 1.500 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 POTCAR: PAW_PBE Cu 05Jan2001 VRHFIN =Cu: d10 p1 LEXCH = PE EATOM = 1390.9800 eV, 102.2341 Ry TITEL = PAW_PBE Cu 05Jan2001 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.000 partial core radius POMASS = 63.546; ZVAL = 11.000 mass and valenz RCORE = 2.300 outmost cutoff radius RWIGS = 2.480; RWIGS = 1.312 wigner-seitz radius (au A) ENMAX = 273.214; ENMIN = 204.910 eV RCLOC = 1.712 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 516.456 DEXC = -.008 RMAX = 2.789 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.302 radius for radial grids QCUT = -4.481; QGAM = 8.962 optimization parameters Description l E TYP RCUT TYP RCUT 2 .000 23 2.300 2 .000 23 2.300 0 .000 23 2.300 0 .000 23 2.300 1 -.200 23 2.300 1 .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= 2 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= 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 = 6 number of lm-projection operators is LMMAX = 18 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Cu 05Jan2001 : energy of atom 2 EATOM=-1390.9800 kinetic energy error for atom= 0.0117 (will be added to EATOM!!) POSCAR: Cu2O positions in cartesian coordinates 这就是outcar里说的，不懂。 |
3楼2013-03-17 14:33:01
倔强的坚果墙
铁杆木虫 (正式写手)
- 应助: 39 (小学生)
- 金币: 8437.1
- 散金: 52
- 红花: 12
- 帖子: 462
- 在线: 878小时
- 虫号: 1251958
- 注册: 2011-04-01
- 专业: 凝聚态物性 II ：电子结构
4楼2013-03-18 09:17:35
倔强的坚果墙
铁杆木虫 (正式写手)
- 应助: 39 (小学生)
- 金币: 8437.1
- 散金: 52
- 红花: 12
- 帖子: 462
- 在线: 878小时
- 虫号: 1251958
- 注册: 2011-04-01
- 专业: 凝聚态物性 II ：电子结构
5楼2013-03-18 14:51:58