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
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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