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: rub...@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
<rub...@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: rub...@mcmaster.ca <mailto:rub...@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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