Dear Tran, Somehow the orb -up/dn is not working for l=0 (s orbital). After running x orb -up I am getting the following error; t line 322 of file init.f (unit = 9, file = 'Sn_U_S_V.dmatdn') Fortran runtime error: End of file
Error termination. Backtrace: #0 0x148fb536396a #1 0x148fb53644c5 #2 0x148fb5364cad #3 0x148fb556935b #4 0x148fb55621c6 #5 0x148fb5563a69 #6 0x56134d3c8641 #7 0x56134d3c182f #8 0x56134d3c12ae #9 0x148fb4fd909a #10 0x56134d3c12d9 #11 0xffffffffffffffff 0.0u 0.0s 0:00.01 0.0% 0+0k 0+32io 0pf+0w error: command /usr/local/Wien2k/orb uporb.def failed Looking forward to listen from you. with regards. On Thu, 4 Jun 2020 at 21:56, Tran, Fabien <fabien.t...@tuwien.ac.at> wrote: > 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 > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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