|
[求助]
GW能带计算案例,wannier90教程案例23
wannier90中23例子,执行第12步命令时出现该报错:
python ./gw2wannier90.py /****/xx mmn amn
------------------------------
##############################
### gw2wannier90 interface ###
##############################
Kpoints number: 160
Exclude bands option is used: be careful to be consistent
G0W0 QP corrections read from ****/xx.gw.unsorted.eig
Adding GW QP corrections to KS eigenvalues
Sorting
GW eigenvalues sorted
------------------------------
writing ****/xx.gw.eig
****/xx.gw.eig written.
----------
AMN module
---------
Traceback (most recent call last):
File "./gw2wannier90.py", line 188, in <module>
amn=AMN[BANDSORT[ik],:,ik]
IndexError: arrays used as indices must be of integer (or boolean) type
请问这里应该改哪里?上一步生成数据中没觉得有哪个地方需要改,并与Si的例子做了比较。然后是否能改gw2wannier90.py脚本?诚心求助! |
|