[Wien] Error in hub-U calculation

[Peter Blaha]

Probably you have wrong/inconsistent case.inorb and case.indm files (why 
do you have both indm and indmc ?? You should have just one file 
depending on inversion or no-inversion). Make sure they set the same 
density matrices.
Eventually remove *dmat* and rerun.

Am 20.06.2018 um 01:52 schrieb shaymlal dayananda:
> Dear developers and users
> 
> We have recently got installed WIEN2k 17.1 and it uses slurm job 
> submission manager. I am trying to do some test cases. Unfortunately our 
> computer supporters could not make the job submission script with 
> interface, so I do it manually.
> 
> I tested the scf calculation with " runsp_lapw  -NI -p  -ec 0.0001 -cc 
> 0.001 ". It completed without problem.
> 
> However for adding hubbard-U , job crashes. I have created case.indm, 
> case.indmc and case.inorb file and used the command "runsp_lapw  -NI -p 
> -dm -orb -ec 0.0001 -cc 0.001" in the job script. It failed with error 
> "Error in Vorb" in uporb.error. I couldn't find any message in any 
> relevant file.
> 
> But it runs in single mode with "runsp_lapw  -NI -p -dm -orb -ec 0.0001 
> -cc 0.001". Please help me to get corrected the parallel mode 
> calculation. I appreciate any advice.
> 
> I copied the dayfile and the uporb.def in my parallel mode calculation.
> 
> 
> 
> 
> 
> case.dayfile is ;
> 
> Calculating U3O8-8.5-5000 in /scratch/WIEN2k17/UB-8.5-5000
> on gra144 with PID 28448
> using WIEN2k_17.1 (Release 30/6/2017) in 
> /home/software/Build_WIEN2k_17.1_M01/bin
>      start     (Tue Jun 19 19:42:02 EDT 2018) with lapw0 (140/99 to go)
>      cycle 1     (Tue Jun 19 19:42:02 EDT 2018)     (140/99 to go)
>  >   lapw0  -p    (19:42:02) starting parallel lapw0 at Tue Jun 19 
> 19:42:02 EDT 2018
> -------- .machine0 : processors
> running lapw0 in single mode
> 8.273u 0.309s 0:09.17 93.4%    0+0k 163816+12104io 654pf+0w
>  >   orb -up -p    (19:42:12) 0.000u 0.037s 0:00.13 23.0%    0+0k 
> 7248+32io 23pf+0w
> error: command   /home/software/Build_WIEN2k_17.1_M01/bin/orb 
> uporb.def   failed
> 
>  >   stop error
> 
> 
> UPORB.DEF:
> 
>   5,'UB-8.5-5000.inorb',         'old',    'formatted',0
>   6,'UB-8.5-5000.outputorbup',   'unknown','formatted',0
>   9,'UB-8.5-5000.dmatdn',      'unknown','formatted',0
> 10,'UB-8.5-5000.dmatup',      'unknown','formatted',0
> 20,'UB-8.5-5000.struct',        'old',    'formatted',0
> 31,'UB-8.5-5000.br1orbup',    'unknown','unformatted',0
> 32,'UB-8.5-5000.br2orbup',    'unknown','unformatted',0
> 12,'UB-8.5-5000.vorbup',     'unknown','formatted',0
> 13,'UB-8.5-5000.vorbup_old',     'unknown','formatted',0
> 14,'UB-8.5-5000.energyup_1',      'unknown','formatted',0
> 18,'UB-8.5-5000.vspup',       'unknown','formatted',0
> 21,'UB-8.5-5000.scforbup',      'unknown','formatted',0
> 50,'UB-8.5-5000.eeceup',    'unknown','formatted',0
> 
> 
> 
> 
> 
> 
> 
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-- 
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------