Dear all,
Thank you for your replies. The problem is solved by following
my earlier query in the list.
Thanks once again.
with regards,
On Sat, 12 Feb 2022 at 19:44, Gavin Abo <gabo13...@gmail.com> wrote:
> 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
>
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>
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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