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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