spin polarized phonons at Gamma using paw pseudo-potentials

Phonons, DFPT, electron-phonon, electric-field response, mechanical response…

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bmatt
Posts: 24
Joined: Tue Aug 27, 2013 9:46 pm

spin polarized phonons at Gamma using paw pseudo-potentials

Post by bmatt » Wed Jan 20, 2016 7:31 pm

Hello abiniters,
I tried to search for this but found nothing...
I am currently trying to calculate phonons at Gamma using the following variables:
ecut=15
pawecutdg=20 #(so I am using paw PP)
nsppol=2
rfelfd = 3 #ddk from previous dataset
rfphon = 1 rfatpol = 1 22 rfdir = 1 1 1
nqpt = 1 qpt = 0.0 0.0 0.0

I left out some variables to make this smoother.
With this, if you remove rfelfd = 3 the code runs smoothly. Also, if you set nsppol=1 the code also runs smoothly. It has to be an issue with rfld=3 and nsppol=2 in the same run to obtain phonon modes.
On top of this, I used usexcnhat with no luck, and used lower and higher values of pawecutdg, I am wondering if it is a memory issue? The code stops right at the point where it calculates the phonon iterations for convergence.
If anyone knows why I am crashing, it would be appreciated.

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