[Wien] Error in wien2wannier for spin orbit coupling case

[Elias Assmann]

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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