[Wien] Error in wien2wannier for spin orbit coupling case

[wasim raja Mondal]

Dear Niraj,
              Have you change symmetry operation 1 before running init_w2w?

Thanks
wasim

On Thu, Jun 30, 2016 at 11:34 PM, Niraj Aryal <debonairniraj at gmail.com>
wrote:

> Dear Elias
> Thank you for your reply.
> This is full error message I get when I run x w2w -up -so -p
>
> forrtl: severe (39): error during read, unit 9, file
> /home/aryal/work_wein2k/lapw/Zr2Te2P/wannier/./wannier.vectorsoup_1
> Image              PC                Routine            Line
> Source
> w2wc               000000000043CB33  Unknown               Unknown  Unknown
> w2wc               0000000000465A44  Unknown               Unknown  Unknown
> w2wc               0000000000429D82  read_vec_                  52
> read_vec.f
> w2wc               00000000004238FD  MAIN__                    159  main.f
> w2wc               0000000000403B9E  Unknown               Unknown  Unknown
> libc.so.6          00000037F501ED5D  Unknown               Unknown  Unknown
> w2wc               0000000000403AA9  Unknown               Unknown  Unknown
> 0.042u 0.037s 0:00.09 77.7%    0+0k 24+32io 0pf+0w
>
>
> However, the program runs smoothly in serial version!
>
> Also as I said here:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14497.html
> ,
>  I get no error at all when I consider bands starting from band index 1!
>
>
>
> On Wed, Jun 29, 2016 at 12:02 PM, Elias Assmann <elias.assmann at gmail.com>
> wrote:
>
>> 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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>>
>
>
> --
> With regards
>
> Niraj Aryal
> Grad. Student
> Florida State University
> Tallahassee, Florida-32304
>
>
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