Re: [Phonopy-users] Error when create a FORCE-SET file

[Luong H. D. <161...@st...>]

*Thank you so much Jiongzhi Zheng!*
*I checked my vasprun.xml files and they were not correct. I re-generated
them and vasprun file end with this:*
==========
  </varray>

 </structure>

</modeling>

================

*Then I think vasprun.xml files were ok. I re-tried command 'phonopy -f
vasprun.xml*' and then a FORCE_SET file was created.*

*However, when I ran 'phonopy -p mesh.conf', an error occurred.*

*I am not sure what's wrong with this. Could you please help me?*

=======================

Traceback (most recent call last):

  File "/home/lhduc/anaconda3/bin/phonopy", line 685, in <module>

    force_sets = parse_FORCE_SETS(natom=num_satom)

  File
"/home/lhduc/anaconda3/lib/python3.6/site-packages/phonopy/file_IO.py",
line 106, in parse_FORCE_SETS

    is_translational_invariance=is_translational_invariance)

  File
"/home/lhduc/anaconda3/lib/python3.6/site-packages/phonopy/file_IO.py",
line 126, in _get_set_of_forces

    raise RuntimeError(msg)

RuntimeError: Number of forces is not consistent with supercell setting.

Vào Th 6, 17 thg 5, 2019 vào lúc 11:36 Jiongzhi ZHENG <
jzh...@co...> đã viết:

> From the python warning. Your problem should be there is one vasprun.xml
> file is not enacted, lacking of some atomic forces
>
> Sent from my iPhone
>
> On 16 May 2019, at 16:22, Luong Huu Duc <161...@st...> wrote:
>
> Hello,
> I am a new user of PHONOPY. I ran some examples and it work fine. Then I
> try to apply to my case followed the instruction in
> https://atztogo.github.io/phonopy/vasp.html?fbclid=IwAR00xo75Sz0tMooH7EckpAtucbkqmPGL3nryMhFu1QMhOpvkOQcOqArwrYo
> In step calculation Force_set, I got an error like following. Could you
> please help me out?
> Best wishes and regards!
> Luong Huu Duc
>
> counter (file index): Traceback (most recent call last):
>
>   File "/home/lhduc/anaconda3/bin/phonopy", line 412, in <module>
>
>     log_level=log_level)
>
>   File
> "/home/lhduc/anaconda3/lib/python3.6/site-packages/phonopy/interface/__init__.py",
> line 358, in create_FORCE_SETS
>
>     verbose=(log_level > 0))
>
>   File
> "/home/lhduc/anaconda3/lib/python3.6/site-packages/phonopy/interface/__init__.py",
> line 436, in get_force_sets
>
>     verbose=verbose)
>
>   File
> "/home/lhduc/anaconda3/lib/python3.6/site-packages/phonopy/interface/vasp.py",
> line 64, in parse_set_of_forces
>
>     force_sets.append(vasprun.read_forces())
>
>   File
> "/home/lhduc/anaconda3/lib/python3.6/site-packages/phonopy/interface/vasp.py",
> line 509, in read_forces
>
>     return self._parse_expat_vasprun_xml()
>
>   File
> "/home/lhduc/anaconda3/lib/python3.6/site-packages/phonopy/interface/vasp.py",
> line 612, in _parse_expat_vasprun_xml
>
>     return self._parse_by_expat(self._fileptr)
>
>   File
> "/home/lhduc/anaconda3/lib/python3.6/site-packages/phonopy/interface/vasp.py",
> line 617, in _parse_by_expat
>
>     return vasprun.get_forces()[-1]
>
> IndexError: index -1 is out of bounds for axis 0 with size 0
>
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