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标题: 求助：用phonopy从原胞扩展超胞时报错 [打印本页]

作者
Author: Poly_Maohua 时间: 2019-2-28 16:11
标题: 求助：用phonopy从原胞扩展超胞时报错
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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