[Wien] Eorb =0 in LDA+U case.outputfiles
Dear all, I am getting Eorb=0 in case.outorbup and case.outorndn files. I had applied U values to 9th and 10th atom of my system. The complex and real part of potential for spin up and dn are also providing zero for all m values . Does that make any sense for the LDA+U calculation ? Would anybody kindly explain a little bit about the out put files whether it is correct or I have reproduced it incorrectly ? Here I have attached the output files. Any help would be highly appreciated . Kind Regards Paresh Chandra Rout Research Scholar Indian Institute of Science Education and Research BiFeReO6.outputorbdn Description: Binary data BiFeReO6.outputorbup Description: Binary data BiFeReO6.outputorb Description: Binary data ___ 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
Re: [Wien] Eorb =0 in LDA+U case.outputfiles
I don't see any lines in your BiFeReO6.outputorb[up/dn] like: Atom 9 L= 2 U= 0.300 J= 0.000 Ry Atom 10 L= 2 U= 0.300 J= 0.000 Ry So there might still be a problem with your BiFeReO6.inorb file. Did you adjust BiFeReO6.inorb and do the scf calculation again? If you only want to apply U values to atoms 9 and 10, then remove atoms 11 and 12 from the inorb and indm files. On 8/28/2015 10:00 AM, Paresh Chandra Rout wrote: Dear all, I am getting Eorb=0 in case.outorbup and case.outorndn files. I had applied U values to 9th and 10th atom of my system. The complex and real part of potential for spin up and dn are also providing zero for all m values . Does that make any sense for the LDA+U calculation ? Would anybody kindly explain a little bit about the out put files whether it is correct or I have reproduced it incorrectly ? Here I have attached the output files. Any help would be highly appreciated . Kind Regards Paresh Chandra Rout Research Scholar Indian Institute of Science Education and Research -12. Emin cutoff energy 2 number of atoms for which density matrix is calculated 9 1 2 index of 1st atom, number of L's, L1 10 1 2 dtto for 2nd atom, repeat NATOM times 0 0 r-index, (l,s)index 1 2 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 9 1 2 iatom nlorb, lorb 10 1 2 iatom nlorb, lorb 1 nsic 0..AMF, 1..SIC, 2..HFM 0.30 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.30 0.00U J___ 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
Re: [Wien] Eorb =0 in LDA+U case.outputfiles
Thanks again for the kind reply. Now it is printing like the two atoms you mentioned in the outputorb[up/dn] file. Here I am attaching the output files. I have one more query . Can you tell me how and where can I get occupations of atoms for which I applied U values ? On Fri, Aug 28, 2015 at 9:56 PM, Gavin Abo gs...@crimson.ua.edu wrote: I don't see any lines in your BiFeReO6.outputorb[up/dn] like: Atom 9 L= 2 U= 0.300 J= 0.000 Ry Atom 10 L= 2 U= 0.300 J= 0.000 Ry So there might still be a problem with your BiFeReO6.inorb file. Did you adjust BiFeReO6.inorb and do the scf calculation again? If you only want to apply U values to atoms 9 and 10, then remove atoms 11 and 12 from the inorb and indm files. On 8/28/2015 10:00 AM, Paresh Chandra Rout wrote: Dear all, I am getting Eorb=0 in case.outorbup and case.outorndn files. I had applied U values to 9th and 10th atom of my system. The complex and real part of potential for spin up and dn are also providing zero for all m values . Does that make any sense for the LDA+U calculation ? Would anybody kindly explain a little bit about the out put files whether it is correct or I have reproduced it incorrectly ? Here I have attached the output files. Any help would be highly appreciated . Kind Regards Paresh Chandra Rout Research Scholar Indian Institute of Science Education and Research ___ 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 BiFeReO6.outputorb Description: Binary data BiFeReO6.outputorbup Description: Binary data BiFeReO6.outputorbdn Description: Binary data ___ 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
Re: [Wien] Eorb =0 in LDA+U case.outputfiles
The occupations can be found in the corresponding :QTLxxx line in the scf file [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03288.html , http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12761.html ]. On 8/28/2015 12:16 PM, Paresh Chandra Rout wrote: Thanks again for the kind reply. Now it is printing like the two atoms you mentioned in the outputorb[up/dn] file. Here I am attaching the output files. I have one more query . Can you tell me how and where can I get occupations of atoms for which I applied U values ? On Fri, Aug 28, 2015 at 9:56 PM, Gavin Abo gs...@crimson.ua.edu mailto:gs...@crimson.ua.edu wrote: I don't see any lines in your BiFeReO6.outputorb[up/dn] like: Atom 9 L= 2 U= 0.300 J= 0.000 Ry Atom 10 L= 2 U= 0.300 J= 0.000 Ry So there might still be a problem with your BiFeReO6.inorb file. Did you adjust BiFeReO6.inorb and do the scf calculation again? If you only want to apply U values to atoms 9 and 10, then remove atoms 11 and 12 from the inorb and indm files. On 8/28/2015 10:00 AM, Paresh Chandra Rout wrote: Dear all, I am getting Eorb=0 in case.outorbup and case.outorndn files. I had applied U values to 9th and 10th atom of my system. The complex and real part of potential for spin up and dn are also providing zero for all m values . Does that make any sense for the LDA+U calculation ? Would anybody kindly explain a little bit about the out put files whether it is correct or I have reproduced it incorrectly ? Here I have attached the output files. Any help would be highly appreciated . Kind Regards Paresh Chandra Rout Research Scholar Indian Institute of Science Education and Research ___ 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
