running import_phonopy_vasp.py occur an error

[gswylq]

Hello everyone,

I use the import_phonopy_vasp.py to convert the phonopy FC to native qe fc format, but an error occurs as following:
################
Force constant unit conversion factor: 0.0205817184255
Supercell size: 2 2 1
Skipped the wrong amount 0 400Traceback (most recent call last):
File "import_phonopy_vasp.py", line 183, in
raise Exception
Exception
##########################

The input files add to attachment.

Please give some help.

Thanks.

Qiang Li

phonopy_vasp.zip

[paulatz]

Hello Qiang Li, thank you for reporting.
There is a bug in the script that causes the change of coordinates of R vectors to only work for cubic systems. You can easily fix yourself by changing line 72 from
rbigx = dot(trcell, rbig)
to
rbigx = dot(rcell, rbig)
(i.e. change trcell to rcell on that line only)

I'm going to upload a fixed version on github later, but I also ported it to python3 as I was looking for the bug, if you prefer python2 just use the fix above.

cheers

[paulatz]

p.s. you may also have to remove the "break" statement at line 177, at least it won't hurt removing it.