[Wien] A basic question about GGA+U approach
Dear wien2k users, We generally choose the value of U by fitting it with experimental band gap or by calculating it through linear response method. Now my question is that whether U is element specific or depends on the composite in which the element reside? (*if I consider same magnetic configuration for all the composites I am referring here...as antiferromagntism do produce a band gap even without applying any U*) To make it more clear, say for Fe d, I have seen in literature, people have used U=4.5 to 5 eV..in some of our calculation we have even used U=6 eV for Fe d to obtain better electronic structure having closer match with experimental observation. Hence it looks that U for Fe d orbital can have value ranging from 4.5-6 eV... that mean U is not element specific rather it depends on the composite in which the element exist (I again want to insist that if I consider same magnetic configuration for all the composites). Am I right? with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120626/b4875214/attachment.htm
[Wien] A basic question about GGA+U approach
Yes, U depends on the type of atom, but of course also on the specific compound. For metallic Fe the U should be in the range of 0-2 eV at most, for some insulating compound with very localized states, it may go up to even 4-6 (maybe even 8) eV. Am 26.06.2012 06:42, schrieb shamik chakrabarti: Dear wien2k users, We generally choose the value of U by fitting it with experimental band gap or by calculating it through linear response method. Now my question is that whether U is element specific or depends on the composite in which the element reside? (*if I consider same magnetic configuration for all the composites I am referring here...as antiferromagntism do produce a band gap even without applying any U*) To make it more clear, say for Fe d, I have seen in literature, people have used U=4.5 to 5 eV..in some of our calculation we have even used U=6 eV for Fe d to obtain better electronic structure having closer match with experimental observation. Hence it looks that U for Fe d orbital can have value ranging from 4.5-6 eV... that mean U is not element specific rather it depends on the composite in which the element exist (I again want to insist that if I consider same magnetic configuration for all the composites). Am I right? with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671
[Wien] Problem in LDA+U calculation
Hi, I am nearly sure that orb form wien2k can be used in wienncm, there is no use of spins in orb program. But you should test it first, use one l per atom and check if the both give the save potentials. If they do, then use wien2k orb in wienncm run. regards Robert On Monday 25 June 2012 22:07:52 Hena Das wrote: Yes, I am using Wienncm code. From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of tran at theochem.tuwien.ac.at [tran at theochem.tuwien.ac.at] Sent: Monday, June 25, 2012 4:00 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Problem in LDA+U calculation I vaguely remember that around 2006, we changed something such that it should work, but I am not sure. If this is true, it could be that these changes were not included in the orb package of the NCM code (you are mentioning non-collinear spin configuration, right?). F. Tran On Mon, 25 Jun 2012, Peter Blaha wrote: I know that Pavel Novak programmed orb so that it can read more l-values per atom. However, I've never tested this myself because I believe there is no physics in it. In other words: I do not know an atom where it makes sense to put a U for d and f states. For lanthanides the 5d density will be quite delocalized and anyway only some fraction is inside the atomic sphere. So unless you can convince me that you have a physically sensible system, I don't know if I should debug this ... Am 25.06.2012 17:45, schrieb Hena Das: Dear All, I am doing a scf calculation for a particular non-collinear spin configuration. A am using LDA+U method. When I use the following case.inorb and case.indmc files: case.inorb 1 3 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 3 2 1 3 3 1 2 1 nsic 0..AMF, 1..SIC, 2..HFM 0.65 0.07U J (Ry) 0.65 0.07 0.45 0.07 case.indmc -9. Emin cutoff energy 3 number of atoms for which density matrix is calculated 1 1 3 index of 1st atom, number of L's, L1 2 1 3 dtto for 2nd atom, repeat NATOM times 3 1 2 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index the program executes properly without any error. However when I use the other set of case.inorb and case.indmc files: case.inorb 1 3 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 2 3 2 2 2 3 2 3 1 2 1 nsic 0..AMF, 1..SIC, 2..HFM 0.65 0.07 0.45 0.07U J (Ry) 0.65 0.07 0.45 0.07 0.45 0.07 case.indmc -9. Emin cutoff energy 3 number of atoms for which density matrix is calculated 1 2 3 2 index of 1st atom, number of L's, L1 2 2 3 2 dtto for 2nd atom, repeat NATOM times 3 1 2 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index the program stops by giving the error: error in Vorb. It is not writing case.vorbup/dn files. In the next set I just use U at the d states as well as at the f states for atom 1 and 2. Am I giving any wrong input? Help me to solve this problem. Waiting for suggestions. Best, Hena ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Dr Robert Laskowski Vienna University of Technology, Institute of Materials Chemistry, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria tel. +43 1 58801 165303 Fax +43 1 58801 15698
[Wien] A basic question about GGA+U approach
Dear Prof. Peter Blaha, Thank you very much for your reply. I got my answer. with best regards, On Tue, Jun 26, 2012 at 11:19 AM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: Yes, U depends on the type of atom, but of course also on the specific compound. For metallic Fe the U should be in the range of 0-2 eV at most, for some insulating compound with very localized states, it may go up to even 4-6 (maybe even 8) eV. Am 26.06.2012 06:42, schrieb shamik chakrabarti: Dear wien2k users, We generally choose the value of U by fitting it with experimental band gap or by calculating it through linear response method. Now my question is that whether U is element specific or depends on the composite in which the element reside? (*if I consider same magnetic configuration for all the composites I am referring here...as antiferromagntism do produce a band gap even without applying any U*) To make it more clear, say for Fe d, I have seen in literature, people have used U=4.5 to 5 eV..in some of our calculation we have even used U=6 eV for Fe d to obtain better electronic structure having closer match with experimental observation. Hence it looks that U for Fe d orbital can have value ranging from 4.5-6 eV... that mean U is not element specific rather it depends on the composite in which the element exist (I again want to insist that if I consider same magnetic configuration for all the composites). Am I right? with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120626/00605ba2/attachment.htm
[Wien] error in calculation with wien2k
Thank sir for your help but i have already error when execute run_lapw: ?LAPW0 END ?forrtl: severe (71): integer divide by zero ? ?Stack trace terminated abnormally. ? ??? stop error ? BOUTAIBA Farouk University of Science and Technology of Oran Tel:00213555497982 De?: farouk boutaiba boutaiba_f at yahoo.fr ??: wien at zeus.theochem.tuwien.ac.at wien at zeus.theochem.tuwien.ac.at Envoy? le : Dimanche 24 juin 2012 15h36 Objet?: error in calculation with wien2k Dear wien2k user; after instalation of wien2k code, I am getting following error while running x nn: error while loading shared libraries: libguide.so: cannot open shared object file: No such file or directory 0.000u 0.000s 0:00.00 0.0%? 0+0k 0+0io 0pf+0w error: command?? /root/wien/nn nn.def?? failed I have following settings: Compiler: /opt/intel/fce/9.1.026/bin Options: current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -O3 -axT current:FPOPT: current:LDFLAGS:$(FOPT) -L /opt/intel/mkl/9.1.023/lib/em64t -lguide -lpthread -L/lib64 current:DPARALLEL:'-DParallel' current:R_LIBS:-lmkl_lapack -lmkl_em64t -lguide -lpthread -pthread current:RP_LIBS: CPU Information Processor (CPU): Intel(R) Core(TM) i5-2400S CPU @ 2.50GHz Speed: 1,600.00 MHz Cores: 4 Total memory (RAM): 3.0 GiB system Information Linux 2.6.31.5-0.1-desktop x86_64 System: openSUSE 11.2 (x86_64) KDE: 4.3.1 (KDE 4.3.1) release 6 I appreciate any help. Thanks in advance ? BOUTAIBA Farouk University of Science and Technology of Oran Tel:00213555497982 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120626/102586ad/attachment.htm
[Wien] error in calculation with wien2k
Try changing your options to: current:LDFLAGS:$(FOPT) -L/opt/intel/mkl/9.1.023/lib/em64t -i-static -Bstatic -lguide -L/lib64 -Bdynamic -lpthread current:R_LIBS:-Bstatic -lmkl_lapack -lmkl_em64t -lguide -pthread -Bdynamic -lpthread Since your ifort/mkl is an old version, the -static should have linked lpthread statically when it may have needed to be linked dynamically (like above). This is due to a known issue with some versions of Linux described in the 9.1 release notes: http://www.ualberta.ca/AICT/RESEARCH/LinuxClusters/doc/ifc91/Release_Notes.htm There is also the possibility that the 9.1 ifort/mkl versions will not work on your system. As mentioned in the 9.1 release notes (under System Requirements), SUSE LINUX 9 was supported by Intel. However, your OpenSUSE 11.2 is a few versions ahead of this (see versions table: http://en.wikipedia.org/wiki/SUSE_Linux). So you may need to update your fortran compiler. On 6/26/2012 4:54 AM, farouk boutaiba wrote: Thank sir for your help but i have already error when execute run_lapw: LAPW0 END forrtl: severe (71): integer divide by zero Stack trace terminated abnormally. stop error BOUTAIBA Farouk University of Science and Technology of Oran Tel:00213555497982 *De :* farouk boutaiba boutaiba_f at yahoo.fr *? :* wien at zeus.theochem.tuwien.ac.at wien at zeus.theochem.tuwien.ac.at *Envoy? le :* Dimanche 24 juin 2012 15h36 *Objet :* error in calculation with wien2k Dear wien2k user; after instalation of wien2k code, I am getting following error while running x nn: error while loading shared libraries: libguide.so: cannot open shared object file: No such file or directory 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /root/wien/nn nn.def failed I have following settings:// Compiler: /opt/intel/fce/9.1.026/bin Options: current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -O3 -axT current:FPOPT: current:LDFLAGS:$(FOPT) -L /opt/intel/mkl/9.1.023/lib/em64t -lguide -lpthread -L/lib64 current:DPARALLEL:'-DParallel' current:R_LIBS:-lmkl_lapack -lmkl_em64t -lguide -lpthread -pthread current:RP_LIBS: // CPU Information Processor (CPU): Intel(R) Core(TM) i5-2400S CPU @ 2.50GHz Speed: 1,600.00 MHz Cores: 4 Total memory (RAM): 3.0 GiB system Information Linux 2.6.31.5-0.1-desktop x86_64 System: openSUSE 11.2 (x86_64) KDE: 4.3.1 (KDE 4.3.1) release 6 // // I appreciate any help. Thanks in advance BOUTAIBA Farouk University of Science and Technology of Oran Tel:00213555497982 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120626/0eb21a60/attachment.htm
[Wien] error in calculation with wien2k
Most probably you may need -L/opt/intel/mkl/9.1.023/lib/em64t also at beginn of the R_LIBS line Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Gavin Abo [gsabo at crimson.ua.edu] Gesendet: Dienstag, 26. Juni 2012 15:35 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] error in calculation with wien2k Try changing your options to: current:LDFLAGS:$(FOPT) -L/opt/intel/mkl/9.1.023/lib/em64t -i-static -Bstatic -lguide -L/lib64 -Bdynamic -lpthread current:R_LIBS:-Bstatic -lmkl_lapack -lmkl_em64t -lguide -pthread -Bdynamic -lpthread Since your ifort/mkl is an old version, the -static should have linked lpthread statically when it may have needed to be linked dynamically (like above). This is due to a known issue with some versions of Linux described in the 9.1 release notes: http://www.ualberta.ca/AICT/RESEARCH/LinuxClusters/doc/ifc91/Release_Notes.htm There is also the possibility that the 9.1 ifort/mkl versions will not work on your system. As mentioned in the 9.1 release notes (under System Requirements), SUSE LINUX 9 was supported by Intel. However, your OpenSUSE 11.2 is a few versions ahead of this (see versions table: http://en.wikipedia.org/wiki/SUSE_Linux). So you may need to update your fortran compiler. On 6/26/2012 4:54 AM, farouk boutaiba wrote: Thank sir for your help but i have already error when execute run_lapw: LAPW0 END forrtl: severe (71): integer divide by zero Stack trace terminated abnormally. stop error BOUTAIBA Farouk University of Science and Technology of Oran Tel:00213555497982 De : farouk boutaiba boutaiba_f at yahoo.frmailto:boutaiba_f at yahoo.fr ? : wien at zeus.theochem.tuwien.ac.atmailto:wien at zeus.theochem.tuwien.ac.at wien at zeus.theochem.tuwien.ac.atmailto:wien at zeus.theochem.tuwien.ac.at Envoy? le : Dimanche 24 juin 2012 15h36 Objet : error in calculation with wien2k Dear wien2k user; after instalation of wien2k code, I am getting following error while running x nn: error while loading shared libraries: libguide.so: cannot open shared object file: No such file or directory 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /root/wien/nn nn.def failed I have following settings: Compiler: /opt/intel/fce/9.1.026/bin Options: current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -O3 -axT current:FPOPT: current:LDFLAGS:$(FOPT) -L /opt/intel/mkl/9.1.023/lib/em64t -lguide -lpthread -L/lib64 current:DPARALLEL:'-DParallel' current:R_LIBS:-lmkl_lapack -lmkl_em64t -lguide -lpthread -pthread current:RP_LIBS: CPU Information Processor (CPU): Intel(R) Core(TM) i5-2400S CPU @ 2.50GHz Speed: 1,600.00 MHz Cores: 4 Total memory (RAM): 3.0 GiB system Information Linux 2.6.31.5-0.1-desktop x86_64 System: openSUSE 11.2 (x86_64) KDE: 4.3.1 (KDE 4.3.1) release 6 I appreciate any help. Thanks in advance BOUTAIBA Farouk University of Science and Technology of Oran Tel:00213555497982 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.atmailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] A basic question about GGA+U approach
Dear Haranath Ghosh, Yes U can be used for p orbital of oxygen...but what value of U you are going to use that depends on the system and the problem you are studied. also what error you are getting??...that is not clear from your mail with regards, On Tue, Jun 26, 2012 at 6:48 PM, Haranath Ghosh ghoshharanath at yahoo.comwrote: Dear experienced Users and developer Wien2k, Is it possible to use U value for Oxygens with l=1 orbitals. I always get error. Thanks for your response. with best regards, Haranath Ghosh --- On *Tue, 6/26/12, shamik chakrabarti shamikphy at gmail.com* wrote: From: shamik chakrabarti shamikphy at gmail.com Subject: Re: [Wien] A basic question about GGA+U approach To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Date: Tuesday, June 26, 2012, 6:37 PM Dear Prof. Peter Blaha, Thank you very much for your reply. I got my answer. with best regards, On Tue, Jun 26, 2012 at 11:19 AM, Peter Blaha pblaha at theochem.tuwien.ac.athttp://us.mc1606.mail.yahoo.com/mc/compose?to=pblaha at theochem.tuwien.ac.at wrote: Yes, U depends on the type of atom, but of course also on the specific compound. For metallic Fe the U should be in the range of 0-2 eV at most, for some insulating compound with very localized states, it may go up to even 4-6 (maybe even 8) eV. Am 26.06.2012 06:42, schrieb shamik chakrabarti: Dear wien2k users, We generally choose the value of U by fitting it with experimental band gap or by calculating it through linear response method. Now my question is that whether U is element specific or depends on the composite in which the element reside? (*if I consider same magnetic configuration for all the composites I am referring here...as antiferromagntism do produce a band gap even without applying any U*) To make it more clear, say for Fe d, I have seen in literature, people have used U=4.5 to 5 eV..in some of our calculation we have even used U=6 eV for Fe d to obtain better electronic structure having closer match with experimental observation. Hence it looks that U for Fe d orbital can have value ranging from 4.5-6 eV... that mean U is not element specific rather it depends on the composite in which the element exist (I again want to insist that if I consider same magnetic configuration for all the composites). Am I right? with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**athttp://us.mc1606.mail.yahoo.com/mc/compose?to=Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**athttp://us.mc1606.mail.yahoo.com/mc/compose?to=Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -Inline Attachment Follows- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.athttp://us.mc1606.mail.yahoo.com/mc/compose?to=Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120626/4e04d5b4/attachment.htm
[Wien] A basic question about GGA+U approach
A general comment: you may want to use the onsite exact-exchange instead of LDA/GGA+U. It is less sensitive to the precise environment. However, in my experience this (and LDA/GGA+U) is better just of d-orbitals, and less effective for O p levels. On Tue, Jun 26, 2012 at 10:47 AM, Shamik Chakrabarti shamikiitkgp at gmail.com wrote: Dear Haranath Ghosh, Yes U can be used for p orbital of oxygen...but what value of U you are going to use that depends on the system and the problem you are studied. also what error you are getting??...that is not clear from your mail with regards, On Tue, Jun 26, 2012 at 6:48 PM, Haranath Ghosh ghoshharanath at yahoo.comwrote: Dear experienced Users and developer Wien2k, Is it possible to use U value for Oxygens with l=1 orbitals. I always get error. Thanks for your response. with best regards, Haranath Ghosh --- On *Tue, 6/26/12, shamik chakrabarti shamikphy at gmail.com* wrote: From: shamik chakrabarti shamikphy at gmail.com Subject: Re: [Wien] A basic question about GGA+U approach To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Date: Tuesday, June 26, 2012, 6:37 PM Dear Prof. Peter Blaha, Thank you very much for your reply. I got my answer. with best regards, On Tue, Jun 26, 2012 at 11:19 AM, Peter Blaha pblaha at theochem.tuwien.ac.athttp://us.mc1606.mail.yahoo.com/mc/compose?to=pblaha at theochem.tuwien.ac.at wrote: Yes, U depends on the type of atom, but of course also on the specific compound. For metallic Fe the U should be in the range of 0-2 eV at most, for some insulating compound with very localized states, it may go up to even 4-6 (maybe even 8) eV. Am 26.06.2012 06:42, schrieb shamik chakrabarti: Dear wien2k users, We generally choose the value of U by fitting it with experimental band gap or by calculating it through linear response method. Now my question is that whether U is element specific or depends on the composite in which the element reside? (*if I consider same magnetic configuration for all the composites I am referring here...as antiferromagntism do produce a band gap even without applying any U*) To make it more clear, say for Fe d, I have seen in literature, people have used U=4.5 to 5 eV..in some of our calculation we have even used U=6 eV for Fe d to obtain better electronic structure having closer match with experimental observation. Hence it looks that U for Fe d orbital can have value ranging from 4.5-6 eV... that mean U is not element specific rather it depends on the composite in which the element exist (I again want to insist that if I consider same magnetic configuration for all the composites). Am I right? with regards, -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**athttp://us.mc1606.mail.yahoo.com/mc/compose?to=Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 __**_ Wien mailing list Wien at zeus.theochem.tuwien.ac.**athttp://us.mc1606.mail.yahoo.com/mc/compose?to=Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -Inline Attachment Follows- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.athttp://us.mc1606.mail.yahoo.com/mc/compose?to=Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics Meteorology Material Processing Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120626/8ea7d727/attachment.htm
[Wien] Problem in LDA+U calculation
Hi Robert, Thank you for your suggestion. I checked that the orb executables from Wien2k giving the same problem. The case.vorbup file is not complete, it has only one line written 1 1 3 0.00E+00 nmod, nsp, natorb, muB*Bext (Ry), spin up. Waiting for more suggestions. Best, Hena From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of Robert Laskowski [rol...@theochem.tuwien.ac.at] Sent: Tuesday, June 26, 2012 3:21 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Problem in LDA+U calculation Hi, I am nearly sure that orb form wien2k can be used in wienncm, there is no use of spins in orb program. But you should test it first, use one l per atom and check if the both give the save potentials. If they do, then use wien2k orb in wienncm run. regards Robert On Monday 25 June 2012 22:07:52 Hena Das wrote: Yes, I am using Wienncm code. From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of tran at theochem.tuwien.ac.at [tran at theochem.tuwien.ac.at] Sent: Monday, June 25, 2012 4:00 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Problem in LDA+U calculation I vaguely remember that around 2006, we changed something such that it should work, but I am not sure. If this is true, it could be that these changes were not included in the orb package of the NCM code (you are mentioning non-collinear spin configuration, right?). F. Tran On Mon, 25 Jun 2012, Peter Blaha wrote: I know that Pavel Novak programmed orb so that it can read more l-values per atom. However, I've never tested this myself because I believe there is no physics in it. In other words: I do not know an atom where it makes sense to put a U for d and f states. For lanthanides the 5d density will be quite delocalized and anyway only some fraction is inside the atomic sphere. So unless you can convince me that you have a physically sensible system, I don't know if I should debug this ... Am 25.06.2012 17:45, schrieb Hena Das: Dear All, I am doing a scf calculation for a particular non-collinear spin configuration. A am using LDA+U method. When I use the following case.inorb and case.indmc files: case.inorb 1 3 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 3 2 1 3 3 1 2 1 nsic 0..AMF, 1..SIC, 2..HFM 0.65 0.07U J (Ry) 0.65 0.07 0.45 0.07 case.indmc -9. Emin cutoff energy 3 number of atoms for which density matrix is calculated 1 1 3 index of 1st atom, number of L's, L1 2 1 3 dtto for 2nd atom, repeat NATOM times 3 1 2 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index the program executes properly without any error. However when I use the other set of case.inorb and case.indmc files: case.inorb 1 3 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 2 3 2 2 2 3 2 3 1 2 1 nsic 0..AMF, 1..SIC, 2..HFM 0.65 0.07 0.45 0.07U J (Ry) 0.65 0.07 0.45 0.07 0.45 0.07 case.indmc -9. Emin cutoff energy 3 number of atoms for which density matrix is calculated 1 2 3 2 index of 1st atom, number of L's, L1 2 2 3 2 dtto for 2nd atom, repeat NATOM times 3 1 2 index of 1st atom, number of L's, L1 0 0 r-index, (l,s)index the program stops by giving the error: error in Vorb. It is not writing case.vorbup/dn files. In the next set I just use U at the d states as well as at the f states for atom 1 and 2. Am I giving any wrong input? Help me to solve this problem. Waiting for suggestions. Best, Hena ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at
