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如图，想画声子谱，用phonopy扩展超胞的时候有如下报错。上网查了一下，说是局部变量冲突，想请大家帮忙看下这个问题出在哪，以及怎么解决。非常感谢！！
(base) [root@localhost Fe(SO4)]# phonopy -d --dim 2 2 2
_
_ __ | |__ ___ _ __ ___ _ __ _ _
| '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | |
| |_) | | | | (_) | | | | (_) || |_) | |_| |
| .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, |
|_| |_| |___/
2.1.0
Traceback (most recent call last):
File "/home/Conda/bin/phonopy", line 439, in <module>
symprec=args.symprec)
File "/home/Conda/lib/python3.7/site-packages/phonopy/cui/collect_cell_info.py", line 118, in collect_cell_info
return "\n".join(msg_list)
UnboundLocalError: local variable 'msg_list' referenced before assignment
--------------------分割线--------------------------
以下是我的POSCAR文件，按理来说，问题不应该出在这吧。
Fe2 S3 O12
1.0
8.2362003326 0.0000000000 0.0000000000
-4.1181001663 7.1327587187 0.0000000000
0.0000000000 0.0000000000 22.1786003113
Fe S O
12 18 72
Direct
0.000000000 0.000000000 0.144109994
0.000000000 0.000000000 0.855890036
0.666666687 0.333333343 0.477443337
0.666666687 0.333333343 0.189223334
0.333333343 0.666666687 0.810776651
0.333333343 0.666666687 0.522556663
0.000000000 0.000000000 0.350699991
0.000000000 0.000000000 0.649299979
0.666666687 0.333333343 0.684033334
0.666666687 0.333333343 0.982633352
0.333333343 0.666666687 0.017366657
0.333333343 0.666666687 0.315966666
0.290439993 0.288179994 0.250719994
0.709560037 0.711820006 0.749279976
0.711820006 0.002260000 0.250719994
0.288179994 0.997740030 0.749279976
0.997740030 0.709560037 0.250719994
0.002260000 0.290439993 0.749279976
0.957106650 0.621513307 0.584053338
0.376226664 0.045153338 0.082613342
0.378486663 0.335593343 0.584053338
0.954846680 0.331073344 0.082613342
0.664406657 0.042893339 0.584053338
0.668926656 0.623773336 0.082613342
0.623773336 0.954846680 0.917386651
0.042893339 0.378486663 0.415946662
0.045153338 0.668926656 0.917386651
0.621513307 0.664406657 0.415946662
0.331073344 0.376226664 0.917386651
0.335593343 0.957106650 0.415946662
0.194299996 0.204799995 0.193820000
0.805700004 0.795199990 0.806180000
0.795199990 0.989499986 0.193820000
0.204799995 0.010499999 0.806180000
0.010499999 0.805700004 0.193820000
0.989499986 0.194299996 0.806180000
0.860966682 0.538133323 0.527153313
0.472366661 0.128533334 0.139513329
0.461866677 0.322833329 0.527153313
0.871466637 0.343833327 0.139513329
0.677166641 0.139033332 0.527153313
0.656166673 0.527633309 0.139513329
0.527633309 0.871466637 0.860486686
0.139033332 0.461866677 0.472846657
0.128533334 0.656166673 0.860486686
0.538133323 0.677166641 0.472846657
0.343833327 0.472366661 0.860486686
0.322833329 0.860966682 0.472846657
0.224000007 0.145600006 0.298429996
0.776000023 0.854399979 0.701570034
0.854399979 0.078400001 0.298429996
0.145600006 0.921599984 0.701570034
0.921599984 0.776000023 0.298429996
0.078400001 0.224000007 0.701570034
0.890666664 0.478933334 0.631763339
0.442666650 0.187733322 0.034903336
0.521066666 0.411733329 0.631763339
0.812266648 0.254933327 0.034903336
0.588266671 0.109333329 0.631763339
0.745066643 0.557333350 0.034903336
0.557333350 0.812266648 0.965096653
0.109333329 0.521066666 0.368236661
0.187733322 0.745066643 0.965096653
0.478933334 0.588266671 0.368236661
0.254933327 0.442666650 0.965096653
0.411733329 0.890666664 0.368236661
0.492199987 0.363400012 0.243579999
0.507799983 0.636600018 0.756420016
0.636600018 0.128799975 0.243579999
0.363400012 0.871200025 0.756420016
0.871200025 0.507799983 0.243579999
0.128799975 0.492199987 0.756420016
0.158866659 0.696733356 0.576913357
0.174466684 0.969933331 0.089753337
0.303266644 0.462133318 0.576913357
0.030066678 0.204533353 0.089753337
0.537866712 0.841133356 0.576913357
0.795466661 0.825533330 0.089753337
0.825533330 0.030066678 0.910246670
0.841133356 0.303266644 0.423086673
0.969933331 0.795466661 0.910246670
0.696733356 0.537866712 0.423086673
0.204533353 0.174466684 0.910246670
0.462133318 0.158866659 0.423086673
0.252700001 0.439300001 0.265899986
0.747300029 0.560699999 0.734099984
0.560699999 0.813400030 0.265899986
0.439300001 0.186600000 0.734099984
0.186600000 0.747300029 0.265899986
0.813400030 0.252700001 0.734099984
0.919366658 0.772633314 0.599233329
0.413966656 0.894033313 0.067433350
0.227366671 0.146733329 0.599233329
0.105966665 0.519933343 0.067433350
0.853266656 0.080633335 0.599233329
0.480066657 0.586033344 0.067433350
0.586033344 0.105966665 0.932566643
0.080633335 0.227366671 0.400766671
0.894033313 0.480066657 0.932566643
0.772633314 0.853266656 0.400766671
0.519933343 0.413966656 0.932566643
0.146733329 0.919366658 0.400766671
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发表于 Post on 2019-2-28 16:11:15
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