||
关注:
1) phonopy计算声子谱的过程,check OUTCAR, vasp.oxxx文件
看运行步骤是否完全收敛,如没完全收敛,则可能导致虚频
参数手册解释:
NELM
NELM= [integer] NELMIN= [integer]
NELMDL= [integer]
Default: | |||
NELM | = | 60 | |
NELMIN | = | 2 | |
NELMDL | = | -5 | if ISTART=0, INIWAV=1, and IALGO=8 |
NELMDL | = | -12 | if ISTART=0, INIWAV=1, and IALGO=48 (VASP.4.4) |
NELMDL | = | 0 | else |
NELM gives the maximum number of electronic SC (selfconsistency) steps which may be performed.
Normally, there is no need to change the default value:
if the self-consistency loop does not converge within 40 steps, it will probably not converge at all. In this case you should reconsider the tags IALGO, (ALGO), LDIAG , and the mixing-parameters.
vi vasp.o49024
DAV: 59 -0.739800383891E+03 0.92557E-06 0.92510E-06 5736 0.147E-04 0.565E-04
DAV: 60 -0.739800383138E+03 0.75241E-06 0.74861E-06 5712 0.137E-04
1 F= -.73980038E+03 E0= -.73981740E+03 d E =0.510365E-01 mag= 211.9074
Linear response reoptimize wavefunctions to high precision
DAV: 1 -0.739800382524E+03 0.61370E-06 0.60983E-06 5736 0.143E-04
DAV: 2 -0.739800382031E+03 0.49351E-06 0.49419E-06 5720 0.131E-04
DAV: 3 -0.739800381628E+03 0.40306E-06 0.40336E-06 5712 0.126E-04
来自以前整理资料的摘录
1. 如果VASP-DFPT计算声子谱任务意外退出
DAV: 16 -0.227347818924E+02 0.85070E-07 -0.82182E-09 9760 0.495E-04
提示两个操作只完成了其中一个,其原因可能是:
摘自handsonI:
initial charge corresponds to the charge of isolated overlapping atoms (POTCAR) for 4 steps the charge remains fixed, then the charge is updated (rms(c) column)
N iteration count
E total energy
dE change of total energy
d eps change of the eigenvalues (fixed potential)
ncg number of optimisation steps H $\psi$
rms total residual vector
rms(c) charge density residual vector
DAV
Archiver|手机版|科学网 ( 京ICP备07017567号-12 )
GMT+8, 2024-9-2 19:19
Powered by ScienceNet.cn
Copyright © 2007- 中国科学报社