晶体拉曼光谱计算出现问题

maoxinxina

按照网址https://github.com/raman-sc/VASP给出的教程进行计算，第一步算好了，第二步的提交文件如下.
INCAR

SYSTEM= Ti3C2Li2
ISTART= 0
NWRITE= 3


ENCUT= 650
PREC= Accurate
ISPIN= 2
ICHARG= 2
IALGO= 38
EDIFF= 1.0E-8
ISMEAR= 0
SIGMA= 0.05

LREAL= .FALSE.
ADDGRID= .TRUE.


IBRION= 5
NFREE = 2
POTIM= 0.01

LEPSILON = .TRUE.


LPLANE= .FALSE.
KPAR=1


LWAVE= .FALSE.
LCHARG= .FALSE.
LELF= .FALSE.
LVTOT= .FALSE.




KPOINTS如下：
Automatic generation
0
Gamma
14      14      1
0       0       0



OUTCAR.phon 以及POSCAR.phon 也准备好了。提交之后发现有问题,如下：
[__main__]: Mode #1: frequency 639.9238010 cm-1; norm:  0.2804240
[__main__]: File OUTCAR.0001.-1.out not found, preparing displaced POSCAR
[__main__]: Running VASP...
[get_epsilon_from_OUTCAR]: ERROR Couldn't find dielectric tensor in OUTCAR
[__main__]: Moving OUTCAR.0001.-1.out back to 'OUTCAR' and exiting...




想问下这是怎么回事。

hdnshdns

得修改一下vasp_raman.py加上lxml让它去vasprun.xml找

可以参照这里
https://github.com/raman-sc/VASP/issues/1
或者
https://blog.csdn.net/zesuzesuze ... 1001.2014.3001.5501