[Wien] Bandstructure with SOC

[prasad jayasena]

 Dear Karel

Lapw1 does not run with -so. I already have included -so in lapw2. I noticed I have not put -so in spaghetti in the email. But my actual run includes it. 
Unfortunately it does not give me the plot.

Thank you for your time on behalf of me.

prasad 


     On Friday, November 8, 2019, 11:37:59 a.m. CST, Karel Vyborny <vybornyk at fzu.cz> wrote:  
 
 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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