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

[Jiongzhi Z. <jzh...@co...>]

Hi
Firstly you need to check whether there is always vasprun.xml under each dir. and then if they all exist, then check every vasprun.xml whether they are enacted, I mean they should include all atomic positions and forces
Thanks

Sent from my iPhone

On 16 May 2019, at 16:22, Luong Huu Duc <161...@st...<mailto: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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