[Wien] Bandstructure with SOC

[Karel Vyborny]

Try using -so with lapw1, lapw2 (and if needed also with lapwso)

KV


--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459


On Fri, 8 Nov 2019, 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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