| 查看: 1324 | 回复: 2 | ||
| 【悬赏金币】回答本帖问题，作者zuocuiping将赠送您 10 个金币 | ||
zuocuiping木虫 (职业作家)
|
[求助]
lobster 提取vasp
|
|
|
最近在计算NO键时，老是没有计算完就停止了，也不提示错误信息，请老师帮忙解决一下 谢谢 yhrun: Warning: can't run 1 processes on 8 nodes, setting nnodes to 1 LOBSTER v3.1.0 (g++ 5.4.0) Copyright (C) 2018 by Chair of Solid-State and Quantum Chemistry, RWTH Aachen. All rights reserved. Contributions by S. Maintz, V. L. Deringer, M. Esser, R. Nelson, C. Ertural, A. L. Tchougreeff and R. Dronskowski starting on host cn1351 on 2019-10-12 at 19:37:47 CST using 12 threads detecting used PAW program... VASP initializing PW system... initializing Augmentations... recommended basis functions: Bi 5d 6p 6s N 2p 2s O 2p 2s initializing LCAO system... setting up local basis functions... N (pbeVaspFit2015) 2s 2p_y 2p_z 2p_x O (pbeVaspFit2015) 2s 2p_y 2p_z 2p_x Bi (pbeVaspFit2015) 6s 6p_y 6p_z 6p_x 5d_xy 5d_yz 5d_z^2 5d_xz 5d_x^2-y^2 4f_y(3x^2-y^2) 4f_xyz 4f_yz^2 4f_z^3 4f_xz^2 4f_z(x^2-y^2) 4f_x(x^2-3y^2) INFO: There are more PAW bands than local basis functions available. INFO: To prevent trouble in orthonormalization and Hamiltonian reconstruction INFO: the PAW bands from 993 and upwards will be ignored. setting up CO interactions... found 24 interactions. projecting... 0% 10 20 30 40 50 60 70 80 90 100% |----|----|----|----|----|----|----|----|----|----| *************************************************** WARNING: Cannot use the tetrahedron method for k-space integration and must fall WARNING: back to Gaussian smearing which can take significantly longer. Make WARNING: sure to use the tetrahedron method whenever applicable. calculating overlaps... post-processing projection... spillings for spin channel 1 abs. total spilling: 29.64% abs. charge spilling: 1.44% spillings for spin channel 2 abs. total spilling: 29.64% abs. charge spilling: 1.44% calculating pDOS... using Gaussian smearing integration (sigma=0.2eV) writing DOSCAR.lobster...yhrun: error: cn1351: task 0: Killed yhrun: Force Terminated job step 15148680.0 |
回复此楼» 猜你喜欢
校级优秀本科毕业论文，比例多少？看指导教师资历吗？
已经有7人回复
-
博士毕业找工作选择！
已经有13人回复
-
2024国家自然科学基金资助额度
已经有5人回复
-
Optics Express一直卡在Final Decision
已经有6人回复
-
审稿人一收一拒，编辑给了修
已经有18人回复
-
特聘教授，算高级职称吗？青年基金还没结题的情况下还能报面上吗？
已经有8人回复
-
求推荐博导
已经有4人回复
-
想请问下IEEE Trans最后一轮，你们等了多久？
已经有7人回复
-
等盲审
已经有16人回复
-
25年春秋博士申请
已经有5人回复
zuocuiping
木虫 (职业作家)
- 应助: 14 (小学生)
- 金币: 4771.7
- 散金: 966
- 红花: 58
- 帖子: 3876
- 在线: 1575.8小时
- 虫号: 890422
- 注册: 2009-11-01
- 性别: GG
- 专业: 半导体光电子器件
2楼2019-10-13 08:47:21
qiaochong
新虫 (著名写手)
- 应助: 0 (幼儿园)
- 金币: 6981.2
- 红花: 4
- 帖子: 1086
- 在线: 164.5小时
- 虫号: 3188897
- 注册: 2014-05-07
- 性别: GG
- 专业: 凝聚态物性I:结构、力学和
3楼2019-10-14 22:53:21
8