Dear Niraj Aryal, Sorry for the delayed reply. I will give my two Euro cents on your report below. If you have solved the problem in the meantime, please tell us what it was.
On 06/15/2016 06:37 AM, Niraj Aryal wrote:
> The crystal I am working is Zr2Te2P which has rhombohedral lattice
> structure and has inversion symmetry. First I performed spin polarized
> with spin orbit coupling DFT calculation and as per the direction in the
> manual of w2w, I performed following steps:
>
> ->prepare_w2wdir dft_dir wannier_dir
>
> ->cd wannier_dir ; then init_w2w
>
> -> x lapw1 -up -p ; x lapw1 -dn -p
>
> -> x lapwso -up -p
>
> -> x w2w -up -so -p
This appears to be correct.
> /forrtl: severe (39): error during read, unit 9, file wannier.vectorsoup_1/
This is not a lot of information to go by. Are there no other messages?
Does the same thing happen in a non-parallelized calculation? (If
necessary use fewer k-points, smaller RKmax etc.)
Elias
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