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

[Gavin Abo]

What cycle is that for?  As described at [1], case.dmatup/dn must be 
present for orb to run.  If it is happening in the first scf cycle, it 
might be fine since I believe case.dmatup/dn are created during cycle 1 
such that you won't see orb until cycle 2.

[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19351.html

Kind Regards,
Gavin
WIEN2k user

On 2/12/2022 6:35 AM, shamik chakrabarti 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20220212/191753f8/attachment.htm>