[Wien] Bandstructure with SOC

[prasad jayasena]

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