[Wien] orb -up / orb -dn status is not coming during SCF

[Laurence Marks]

Did you follow the instructions in the UG, including creating case.inorb?
Did you check if it is right using the error files, e.g. do "x orb -up"?

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Sat, Feb 12, 2022, 7:36 AM shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> Dear Wien2k users,
>
>                             I have started a simulation with GGA+U
> approach. However, during SCF, I have noticed, orb -up/orb - dn is not
> coming...the case.dayfile is given below as;
>
> :CHARGE convergence:  0 0.0001 .1006582
> :ENERGY convergence:  0 0.0001 .0488929450000000
> >   mixer  -orb (19:00:27) 0.2u 0.1s 0:00.15 226.6% 0+0k 0+2048io 0pf+0w
> >   lcore -dn (19:00:26) 0.0u 0.0s 0:00.01 100.0% 0+0k 0+240io 0pf+0w
> >   lcore -up (19:00:26) 0.0u 0.0s 0:00.02 0.0% 0+0k 24+240io 1pf+0w
> >   lapw2 -dn       -orb (19:00:22) 6.2u 4.9s 0:04.63 241.9% 0+0k 0+1720io
> 0pf+0w
> >   lapw2 -up       -orb (19:00:17) 7.0u 5.7s 0:04.96 257.8% 0+0k
> 408+1752io 2pf+0w
> >   lapw1  -dn   -orb   (18:59:49) 49.8u 20.2s 0:27.96 250.8% 0+0k
> 0+27168io 0pf+0w
> >   lapw1  -up   -orb   (18:59:20) 48.8u 22.1s 0:28.78 246.7% 0+0k
> 416+27704io 2pf+0w
> >   lapw0   (18:59:17) 3.7u 0.0s 0:02.34 163.6% 0+0k 960+864io 3pf+0w
>
> Am I doing something wrong??
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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