Thank you ________________________________ De: Wien <[email protected]> en nombre de Laurence Marks <[email protected]> Enviado: lunes, 17 de julio de 2023 12:32 p. m. Para: A Mailing list for WIEN2k users <[email protected]> Asunto: Re: [Wien] running with Hubbard U
Yes, you just have to use the same U order. -- Professor Laurence Marks (Laurie) Department of Materials Science and Engineering, Northwestern University www.numis.northwestern.edu<http://www.numis.northwestern.edu> "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi On Mon, Jul 17, 2023, 13:30 delamora <[email protected]<mailto:[email protected]>> wrote: Thank you Prof Marks, But what would happen if Gd is in positions: 1, 2, 5 Ni is in position: 3, 4 Gd, Gd, Ni, Ni, Gd Would it work? Pablo ________________________________ The atoms used have to be ordered from small to large. So 1,2,3,4 is OK, as is 1,3,6,7. 1,3,7,6 won't work, as you have found out. It has to do with how the relevant code is written in lapw1, lapw2 and orb (I don't think it matters for the mixer). -- Professor Laurence Marks (Laurie) Department of Materials Science and Engineering, Northwestern University www.numis.northwestern.edu<http://www.numis.northwestern.edu> "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi On Sun, Jul 16, 2023, 19:38 delamora <[email protected]<mailto:[email protected]>> wrote: Prof Blaha, Thank again for your reply. I found what was wrong; In GdSrNiO4.struct the atoms are ordered; Gd, Gd, Ni, Ni, O,... and in init_orb -orb I put Gd first and Ni second, and I had no problem, ------------- 1 4 0 nmod, natorb, ipt PRATT 1.0 1 1 3 index of atom, number of l, l 2 1 3 index of atom, number of l, l 3 1 2 4 1 2 1 nsic 0..AMF, 1..SIC, 2..HFM 0.338 0 U J (Ry) 0.338 0 U J (Ry) 0.257 0 U J (Ry) 0.257 0 U J (Ry) ------------- here the atoms are in order 1 Gd 2 Gd 3 Ni 4 Ni but if I put Ni first and Gd second I got the problem I reported ------------- 1 4 0 nmod, natorb, ipt PRATT 1.0 3 1 2 index of atom, number of l, l 4 1 2 index of atom, number of l, l 1 1 3 index of atom, number of l, l 2 1 3 index of atom, number of l, l 1 nsic 0..AMF, 1..SIC, 2..HFM 0.257 0 U J (Ry) 0.257 0 U J (Ry) 0.337 0 U J (Ry) 0.337 0 U J (Ry) ------------- here the atoms are not in order 3 Ni 4 Ni 1 Gd 2 Gd and in this case it stops when it comes to run "orb" after "lapw0" I am surprised that the atoms have to be placed in order in "init_orb -orb" What would happen if the order of the atoms is 1 Gd 2 Ni 3 Ni 4 Gd Would it work? I have not tried. Yours Pablo de la Mora ________________________________ Well, I'm afraid you made some error which we do not know since you never send us all your commands. Eventually, edit $WIENROOT/runsp and put -xf in the first line. This gives you a lot of output, but one can trace what happens towards the end and where it happens. (Eventually you also need to do this with $WIENROOT/x). Am 12.07.2023 um 19:50 schrieb delamora: Prof Blaha, Thank for your reply; ---------- Did you check case.inorb and indmc ? ***yes, they seem fine Check case.dmatup and dn. ***I do not know what to check, but they seem right Can you use the grep command on the commandline ? ***yes Am 12.07.2023 um 04:30 schrieb delamora: I am running a complicated structure Gd_1.25 Sr_0.75 NiO_4 So I have the struct file then I initiate the calculation then I run init_orb -orb So with this it should run correctly so I put nohup runsp -orb -p & it stops at the second iteration, after lapw0; ----- LAPW0 END grep: No existe correspondencia. ----- => grep: there is no correspondence just when it starts orb; ---- mar 11 jul 2023 20:05:42 CST> (x) lapw0 -p mar 11 jul 2023 20:06:00 CST> (x) orb -up -p ---- I am running the 23.2 version the system has no inversion Pablo _______________________________________________ Wien mailing list [email protected]<mailto:[email protected]> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html -- ----------------------------------------------------------------------- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email: [email protected]<mailto:[email protected]> WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at ------------------------------------------------------------------------- _______________________________________________ Wien mailing list [email protected]<mailto:[email protected]> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html -- ----------------------------------------------------------------------- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email: [email protected]<mailto:[email protected]> WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at ------------------------------------------------------------------------- _______________________________________________ Wien mailing list [email protected]<mailto:[email protected]> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html _______________________________________________ Wien mailing list [email protected]<mailto:[email protected]> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
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