| 查看: 1851 | 回复: 2 | ||
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
材料专业求调剂
已经有5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10人回复
-
344求调剂
已经有7人回复
-
一志愿985，本科211，0817化学工程与技术319求调剂
已经有7人回复
-
271材料工程求调剂
已经有4人回复
-
材料专硕英一数二306
已经有4人回复
-
294求调剂材料与化工专硕
已经有4人回复
-
一志愿中海洋材料工程专硕330分求调剂
已经有4人回复
-
070303一志愿西北大学学硕310找调剂
已经有9人回复
-
0703化学调剂，求各位老师收留
已经有9人回复
zuocuiping
木虫 (职业作家)
- 应助: 14 (小学生)
- 金币: 5074.9
- 散金: 966
- 红花: 60
- 帖子: 4022
- 在线: 1596.5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
