[Wien] Bandstructure with SOC

[Oleg Rubel]

While awaiting the reply from wien2k team, I would try to consolidate 
output files
	cat case.outputso_1 > case.outputso
	cat case.outputso_2 >> case.outputso
	cat case.outputso_3 >> case.outputso
	etc...

Maybe it will help?

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 11/8/2019 3:13 PM, prasad jayasena wrote:
> 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 <mailto: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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