24小时热门版块排行榜

返回列表

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

zuocuiping

木虫 (职业作家)

应助: 14 (小学生)
金币: 5069.9
散金: 966
红花: 60
帖子: 4021
在线: 1596.2小时
虫号: 890422
注册: 2009-11-01
性别: GG
专业: 半导体光电子器件

[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