[Wien] Bandstructure with SOC

[prasad jayasena]

 Dear Prof. Oleg

I have used 32 processors in the calculation and it has created 32 outputso_* files. So I do not no whether it is possible and how to do single output file with them.

Thank you
Prasad


     On Friday, November 8, 2019, 12:56:39 p.m. CST, Oleg Rubel <rubelo at mcmaster.ca> wrote:  
 
 It seems that we should expect case.outputso_* files being present 
because of the [-p] option in "x lapwso -up -p".

Here is what the manual says:

x spaghetti [-up|dn] [-so] [-p] [-hf] [-enefile]

The -p switch directs spaghetti to use the case.output1_* files of a 
k-point parallel lapw1.

It seems that [-p] option in spaghetti switches to correct file names 
for lapw1 output files, but does not do it for lapwso for some reason?

In case you have only one file case.outputso_1, maybe you can simply copy it
    cp case.outputso_1 case.outputso


Best regards
Oleg

-- 
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rubelo at mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca

On 2019-Nov.-08 12:09, prasad jayasena wrote:
> Dear wien2k community
> 
> 
> I am using WIEN2k Version 18.2 and am trying to do a bandstructure calculation of a fcc structure with spin-polarized, FM and SOC added. I first finished SCF and saved the calculation. Then finished the scf with SOC added and saved it.
> 
> After I tried doing bandstructure. Here is my procedure;
>  1. created klist_band
> 2.
> x lapw1 -band -up -p
> x lapw1 -band -dn -p
> x lapwso -up -p
> 
> x lapw2 -band -qtl -up -p
> 
> All these runs finished correct.
> 
> 3. I added the E_fermi in case.insp
> 4. xspaghetti -so -up -p
> 
> But at this step I get errors and all the files spaghettiup_ps, spaghettiup_ene,  outputspup,  irrepsoup, bandsup.agr  are empty.
> 
> In upspaghetti.def I get the following.
> 5, 'case.insp',        'old',    'formatted',0
> 6, 'case.outputspup',    'unknown','formatted',0
> 9, 'case.qtlup',          'unknown','formatted',0
> 10,'case.spaghettiup_ene','unknown','formatted',0
> 11,'case.spaghettiup_ps', 'unknown','formatted',0
> 20,'case.struct',      'old',    'formatted',0
> 30,'case.irrepsoup',          'unknown','formatted',0
> 40,'case.bandsup.agr',      'unknown','formatted',0
> 7, 'case.outputso',  'old','formatted',0
> 
> 
> In the slurm job file I see the following message .
> 
> case.outputso created from 0 parallel files
>    ERROR IN OPENING UNIT:          7
>          FILENAME:
>  case.outputso
>      STATUS: old          FORM:formatted
> OPEN FAILED
> 0.001u 0.009s 0:00.10 0.0%    0+0k 8784+0io 28pf+0w
> 
> 
> Can someone identify the problem with this ? I appreciate your suggestion very much.
> 
> Thank you
> Prasad
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