Slides 29-30: http://www.wien2k.at/events/ws2019/Tran_xc.pdf
________________________________ From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of shamik chakrabarti <shamik15041...@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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