[Wien] Adding U value to s orbital

[Tran, Fabien]

Slides 29-30:

http://www.wien2k.at/events/ws2019/Tran_xc.pdf


________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of shamik chakrabarti <shamik15041981 at gmail.com>
Sent: Thursday, June 4, 2020 6:17 PM
To: A Mailing list for WIEN2k users
Subject: [Wien] Adding U value to s orbital

Dear Wien2k users,

                                I am trying to add a U = 1.75 eV = 0.1287 Ry to the s orbital of Sn atom. I have modified case.inorb as below;


1  1   0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
  1  1 0                          iatom nlorb, lorb
  1                              nsic 0..AFM, 1..SIC, 2..HFM

   0.1287 0.00        U J (Ry)   Note: we recommend to use U_eff = U-J and J=0

Is the modification is correct?

However, I am not getting orb -up/dn during SCF cycle.The iterations are moving as below;

 cycle 2 (Thu Jun  4 20:51:18 IST 2020) (39/98 to go)

>   lapw0   (20:51:18) 8.5u 0.1s 0:06.65 131.2% 0+0k 0+608io 0pf+0w
>   lapw1  -up   -orb   (20:51:25) 50.8u 23.7s 0:27.58 270.6% 0+0k 0+31760io 0pf+0w
>   lapw1  -dn   -orb   (20:51:53) 46.3u 20.6s 0:25.11 266.8% 0+0k 0+29896io 0pf+0w
>   lapw2 -up       -orb (20:52:18) 10.4u 6.1s 0:12.68 130.9% 0+0k 0+1616io 0pf+0w
>   lapw2 -dn       -orb (20:52:31) 9.7u 5.3s 0:11.26 134.5% 0+0k 0+1528io 0pf+0w
>   lcore -up (20:52:42) 0.0u 0.0s 0:00.02 50.0% 0+0k 0+240io 0pf+0w
>   lcore -dn (20:52:43) 0.0u 0.0s 0:00.02 50.0% 0+0k 0+240io 0pf+0w
>   mixer  -orb (20:52:43) 0.0u 0.0s 0:00.12 108.3% 0+0k 0+1408io 0pf+0w
:ENERGY convergence:  0 0.0001 0
:CHARGE convergence:  0 0.0000 0

Looking forward to listen from you.

with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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