Re: [Wien] Ghost Band error
Dear Prof. Blaha, Thank you for your advice Sir. Its running fine now. with regards, On Thu, 19 May 2022 at 21:55, Peter Blaha wrote: > If you do it spin-polarized, create a proper case.inst file with > non-magnetic Li, Sb and O, and only Co should be magnetic. > > instgen -ask > init -sp -b ... > > Am 19.05.2022 um 10:56 schrieb shamik chakrabarti: > > Dear Wien2k users, > > > > I am trying to simulate the material as attached to > > the email. I encountered Ghost Band error at the 2nd cycle. I have tried > > to modify the case.in1 with the information obtained from case.scf2 up, > > however without success. Please respond with the remedy. > > > > 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 > > -- > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at > - > ___ > 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 ___ 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] Question about WIEN2k and paramagnetic system
In addition to the comments of Lyudmila and Peter I would add few questions: - is your system intermetallic? (is your system both involving localized and delocalized states?) - is the magnetic element based on 4f or 5f states? (require more than a single-determinant treatment but in some cases can be treated approximately using DFT+SO+U) - which states are near the Fermi level? (states of NM elements?) - which simulated properties do not agree with experiments? (optical?) Best regards Xavier On 19/05/2022 18:44, Lyudmila Dobysheva wrote: 19.05.2022 19:22, Tenzin, K. wrote: I have a crystal system composed of three heavy atoms (minimum atomic number of 60), one of which has quite a large magnetic moment (about 10) while the other two are non-magnetic. Experimentally, the overall crystal is found to be paramagnetic but with quite large magnetic moments (about 10 as well) and it is speculated to be a weyl semimetal. I performed DFT calculation for the crystal using wien2k (non spin-polarized with MBJLDA) and some calculated properties (such as quantum oscillation) do agree with experiments. But there are also some properties that do not agree with experiments. So my question is how do I correctly model such a crystal system, paramagnetic with relatively large magnetic moment? Should I perform non spin-polarized calculation and later add external magnetic field, to mimic intrinsic magnetic moment, via -orb scheme? Is it even possible to run_lapw -orb for non spin polarization calculation? I'd say that making the common spin-polarized calculation should give you the magnetic moments, in ferromagnetic structure. To simulate paramagnetic, I'd construct antiferromagnetic arrangement and compare three energies: FM, AFM, and nonmagnetic NM which you have obtained. If the FM and AFM are closer to each other, as compared to the NM, you can think about this. For some systems the AFM is a good simulation of paramagnetism. Best wishes Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Institute of Physics and Technology, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) ___ 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 -- Professeur des Universités de Rennes 1 Institut des Sciences Chimiques de Rennes (ISCR) Univ Rennes - CNRS - UMR6226, France https://iscr.univ-rennes1.fr/xavier-rocquefelte ___ 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] Question about WIEN2k and paramagnetic system
In addition to what Lyudmilla wrote: heavy atoms: spin-orbit could be very important. TBmBJ: is usually for insulators, not for metals. In addition, its effect on 4f electrons is too weak. You may consider GGA+U or eventually mBJ+U, but since we have no details, Am 19.05.2022 um 18:44 schrieb Lyudmila Dobysheva: 19.05.2022 19:22, Tenzin, K. wrote: I have a crystal system composed of three heavy atoms (minimum atomic number of 60), one of which has quite a large magnetic moment (about 10) while the other two are non-magnetic. Experimentally, the overall crystal is found to be paramagnetic but with quite large magnetic moments (about 10 as well) and it is speculated to be a weyl semimetal. I performed DFT calculation for the crystal using wien2k (non spin-polarized with MBJLDA) and some calculated properties (such as quantum oscillation) do agree with experiments. But there are also some properties that do not agree with experiments. So my question is how do I correctly model such a crystal system, paramagnetic with relatively large magnetic moment? Should I perform non spin-polarized calculation and later add external magnetic field, to mimic intrinsic magnetic moment, via -orb scheme? Is it even possible to run_lapw -orb for non spin polarization calculation? I'd say that making the common spin-polarized calculation should give you the magnetic moments, in ferromagnetic structure. To simulate paramagnetic, I'd construct antiferromagnetic arrangement and compare three energies: FM, AFM, and nonmagnetic NM which you have obtained. If the FM and AFM are closer to each other, as compared to the NM, you can think about this. For some systems the AFM is a good simulation of paramagnetism. Best wishes Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Institute of Physics and Technology, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) ___ 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 -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at - ___ 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] Ghost Band error
If you do it spin-polarized, create a proper case.inst file with non-magnetic Li, Sb and O, and only Co should be magnetic. instgen -ask init -sp -b ... Am 19.05.2022 um 10:56 schrieb shamik chakrabarti: Dear Wien2k users, I am trying to simulate the material as attached to the email. I encountered Ghost Band error at the 2nd cycle. I have tried to modify the case.in1 with the information obtained from case.scf2 up, however without success. Please respond with the remedy. 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 -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at - ___ 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
[Wien] Question about WIEN2k and paramagnetic system
Hello Experts I am using WIEN2k_21.1 on the slurm cluster (intel) system. I have a question with regard to using WIEN2k and paramagnetic system as described below: I have a crystal system composed of three heavy atoms (minimum atomic number of 60), one of which has quite a large magnetic moment (about 10) while the other two are non-magnetic. Experimentally, the overall crystal is found to be paramagnetic but with quite large magnetic moments (about 10 as well) and it is speculated to be a weyl semimetal. I performed DFT calculation for the crystal using wien2k (non spin-polarized with MBJLDA) and some calculated properties (such as quantum oscillation) do agree with experiments. But there are also some properties that do not agree with experiments. So my question is how do I correctly model such a crystal system, paramagnetic with relatively large magnetic moment? Should I perform non spin-polarized calculation and later add external magnetic field, to mimic intrinsic magnetic moment, via -orb scheme? Is it even possible to run_lapw -orb for non spin polarization calculation? Your experience and suggestion will be highly valuable here. Karma, PhD student University of Groningen, Netherlands ___ 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
[Wien] Ghost Band error
Dear Wien2k users, I am trying to simulate the material as attached to the email. I encountered Ghost Band error at the 2nd cycle. I have tried to modify the case.in1 with the information obtained from case.scf2 up, however without success. Please respond with the remedy. with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India LiCo2SbO6_V.struct 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
