[Pw_forum] GeH4 electron-phonon issues

[Miguel Martínez Canales]

Dear clie,

First of all, you have more severe issues than your script not working.
Your structure isn't stable (at least ph.x doesn't think it is). See the
13!!! imaginary frequencies you get at (0 0.5 0). I haven't seen the gamma
frequencies, but if you have more thant three negative frequencies there,
you should relax your structure. If not, double your cell in the b axis and
relax. I'd also suggest increasing the cutoff, since 15 Ry seems a bit too
small for me.

Anyway, I'd guess your issues are related to the K_POINTS of each scf run.
I'd change it for

K_POINTS {automatic}
16 16 16  0 0 0

in the fine scf run. In a similar fashion, the less fine scf run should be

K_POINTS {automatic}
8 8 8  0 0 0

Finally, some of us would be grateful if you signed your messages with your
real name and affiliation. Especially because I am also working on hydrides
and would be glad to read your results once you publish them ;-)

Have a nice day,

Miguel

-- 
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Miguel Martínez Canales
Dto. Física de la Materia Condensada
UPV/EHU
Facultad de Ciencia y Tecnología
Apdo. 644
48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5437
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