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jkitchin / vasp

New ASE compliant Python interface to VASP
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Cannot read vibrational modes with NWRITE=3 #48

Closed yqshao closed 2 years ago

yqshao commented 6 years ago

https://github.com/jkitchin/vasp/blob/6c73e7f4694752d3f0096929df0cad93e5e5e8e7/vasp/vib.py#L53-L62

The current code will count the modes twice if NWRITE = 3

We need to add something like

if self.parameters.get('nwrite') == 3:
    NMODES = NMODES // 2