[Wien] Problems of Error of charge leakage when calculating the effective U
Dear WIEN2k experts and users, I am a beginner of WIEN2k. The version is WIEN2k_21.1. Now, I am learning to calculate the effective U of Fe in Fe3Al, following the note ??Calculating the effective U in APW methods. NiO?? by Georg K.H. Madsen and Pavel Novak. When runsp the constrained calculation, the following messages and error appeared: LAPW0 END LAPW1 END LAPW1 END LAPW2 END LAPW2 END CORE END CORE END ERROR: NEC01 charge leakage too large Could you please help me to check which part of my modification went wrong. Thank you for your reply in advance. The specific procedures and related files are as follows: 1. The supercell of Fe3Al has been modified the first Fe. Then run x sgroup and copy case.struct_sgroup to case.struct. 2. Modify inst so that the part of the first Fe looks like: Fe Ar 3 3, 2,2.0 P 3, 2,2.0 P 3,-3,2.5 P 3,-3,0.0 P 4,-1,1.0 N 4,-1,0.5 N Then run the following commands: x lstart x dstart x dstart ?Cup x dstart ?Cdn runsp It's working fine up here. 3. Set two calculations. One with 3.5 (up), 3 (dn). The other with 3.5 (up), 2 (dn). Make the bellowing 4 .inc files. And modified case.in1 and case.in2. case.incup_+.50: 7 1.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT 1,-1,2 ( N,KAPPA,OCCUP) 2,-1,2 ( N,KAPPA,OCCUP) 2, 1,2 ( N,KAPPA,OCCUP) 2,-2,4 ( N,KAPPA,OCCUP) 3,-1,2 ( N,KAPPA,OCCUP) 3, 2,4 ( N,KAPPA,OCCUP) 3,-3,3 ( N,KAPPA,OCCUP) case.incdn_+.50: 7 1.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT (The first 5 lines are the same as the file above) 3, 2,4 ( N,KAPPA,OCCUP) 3,-3,2 ( N,KAPPA,OCCUP) case.incup_+.5-1: 7 1.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT (The first 5 lines are the same as the file above) 3, 2,4 ( N,KAPPA,OCCUP) 3,-3,3 ( N,KAPPA,OCCUP) case.incdn_+.5-1: 6 1.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT (The first 5 lines are the same as the file above) 3, 2,4 ( N,KAPPA,OCCUP) Corresponding part of case.in1: 0.30 4 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 1 0.30 0. CONT 1 1 -3.97 0.0001 STOP 1 2 20.30 0.0010 CONT 1 0 0.30 0. CONT 1 The Original Fe3Al supercell had 408 valence electrons. I put 6.5 and 5.5 electrons into the core. Corresponding part of case.in2_+.50: TOT (TOT,FOR,QTL,EFG,FERMI) -12.0 401.5 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave Corresponding part of case.in2_+.5-1: TOT (TOT,FOR,QTL,EFG,FERMI) -12.0 402.5 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave Then Run the one constrained calulations. cp case.in2_+.50 case.in2 cp case.incup_+.50 case.incup cp case.incdn_+.50 case.incdn runsp Then the following messages and error appeared here: LAPW0 END LAPW1 END LAPW1 END LAPW2 END LAPW2 END CORE END CORE END ERROR: NEC01 charge leakage too large Run the other constrained calulations. cp case.in2_+.5-1 case.in2 cp case.incup_+.5-1 case.incup cp case.incdn_+.5-1 case.incdn runsp For the _+.5-1, the same thing happens. I am looking forward your reply. Thank you in advance. Best regards, Yu___ 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] Problems of Error of charge leakage when calculating the effective U
Essentially the same question was in fact answered about a week ago, see https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22219.html This error message is a "feature" of the latest versions which was not there when the early calculations for +U were performed. Do "touch .lcore", assuming that you do have valid RMTs (au not Angstroms). N.B., normally we talk of +U in insulators not metals. On Sun, Feb 5, 2023 at 5:21 AM 晨晨 via Wien wrote: > Dear WIEN2k experts and users, > > I am a beginner of WIEN2k. The version is WIEN2k_21.1. Now, I am learning > to calculate the effective U of Fe in Fe3Al, following the note > “Calculating the effective U in APW methods. NiO” by Georg K.H. Madsen and > Pavel Novak. When runsp the constrained calculation, the following messages > and error appeared: > > LAPW0 END > > LAPW1 END > > LAPW1 END > > LAPW2 END > > LAPW2 END > > CORE END > > CORE END > > ERROR: NEC01 charge leakage too large > > Could you please help me to check which part of my modification went wrong. > Thank you for your reply in advance. > > The specific procedures and related files are as follows: > > 1. The supercell of Fe3Al has been modified the first Fe. Then run x > sgroup and copy case.struct_sgroup to case.struct. > > 2. Modify inst so that the part of the first Fe looks like: > > Fe > > Ar 3 > > 3, 2,2.0 P > > 3, 2,2.0 P > > 3,-3,2.5 P > > 3,-3,0.0 P > > 4,-1,1.0 N > > 4,-1,0.5 N > > Then run the following commands: > > x lstart > > x dstart > > x dstart –up > > x dstart –dn > > runsp > > It's working fine up here. > > 3. Set two calculations. One with 3.5 (up), 3 (dn). The other with 3.5 > (up), 2 (dn). Make the bellowing 4 .inc files. And modified case.in1 and > case.in2. > > case.incup_+.50: > > 7 1.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT > > 1,-1,2 ( N,KAPPA,OCCUP) > > 2,-1,2 ( N,KAPPA,OCCUP) > > 2, 1,2 ( N,KAPPA,OCCUP) > > 2,-2,4 ( N,KAPPA,OCCUP) > > 3,-1,2 ( N,KAPPA,OCCUP) > > 3, 2,4 ( N,KAPPA,OCCUP) > > 3,-3,3 ( N,KAPPA,OCCUP) > > > > case.incdn_+.50: > > 7 1.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT > > (The first 5 lines are the same as the file above) > > 3, 2,4 ( N,KAPPA,OCCUP) > > 3,-3,2 ( N,KAPPA,OCCUP) > > > > case.incup_+.5-1: > > 7 1.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT > > (The first 5 lines are the same as the file above) > > 3, 2,4 ( N,KAPPA,OCCUP) > > 3,-3,3 ( N,KAPPA,OCCUP) > > > > case.incdn_+.5-1: > > 6 1.00 0 NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT > > (The first 5 lines are the same as the file above) > > 3, 2,4 ( N,KAPPA,OCCUP) > > > > Corresponding part of case.in1: > > 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global > APW/LAPW) > > 10.30 0. CONT 1 > > 1 -3.97 0.0001 STOP 1 > > 2 20.30 0.0010 CONT 1 > > 00.30 0. CONT 1 > > > > The Original Fe3Al supercell had 408 valence electrons. I put 6.5 and 5.5 > electrons into the core. > > Corresponding part of case.in2_+.50: > > TOT (TOT,FOR,QTL,EFG,FERMI) > >-12.0 401.5 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave > > > > Corresponding part of case.in2_+.5-1: > > TOT (TOT,FOR,QTL,EFG,FERMI) > >-12.0 402.5 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave > > > > Then Run the one constrained calulations. > > cp case.in2_+.50 case.in2 > > cp case.incup_+.50 case.incup > > cp case.incdn_+.50 case.incdn > > runsp > > Then the following messages and error appeared here: > > LAPW0 END > > LAPW1 END > > LAPW1 END > > LAPW2 END > > LAPW2 END > > CORE END > > CORE END > > ERROR: NEC01 charge leakage too large > > > > Run the other constrained calulations. > > cp case.in2_+.5-1 case.in2 > > cp case.incup_+.5-1 case.incup > > cp case.incdn_+.5-1 case.incdn > > runsp > > For the _+.5-1, the same thing happens. > > > > I am looking forward your reply. Thank you in advance. > > Best regards, > > Yu > > ___ > 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 > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi ___ 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] Band structure using HSE06
Dear Wien2k users, I have gotten a converged structure with HSE06 using 1 k point. The system is simple cubic. Now I want to get the band structure. There is a script for using case.klist_band. I can accept it & follow the sequence as being given in w2web. My query is do I need to use -hf switch during any of the sequence? 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
Re: [Wien] Band structure using HSE06
Please read the UG, the section about hybrid DFT. You need a special procedure and commands for bandstructure with hybrid-DFT. Am 05.02.2023 um 18:29 schrieb shamik chakrabarti: Dear Wien2k users, I have gotten a converged structure with HSE06 using 1 k point. The system is simple cubic. Now I want to get the band structure. There is a script for using case.klist_band. I can accept it & follow the sequence as being given in w2web. My query is do I need to use -hf switch during any of the sequence? 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: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.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] Band structure using HSE06
Ok, thank you Sir. On Mon, 6 Feb 2023 at 01:01, Peter Blaha wrote: > Please read the UG, the section about hybrid DFT. > > You need a special procedure and commands for bandstructure with > hybrid-DFT. > > > Am 05.02.2023 um 18:29 schrieb shamik chakrabarti: > > Dear Wien2k users, > >I have gotten a converged structure with HSE06 > using 1 k point. The system is simple cubic. Now I want to get the band > structure. There is a script for using case.klist_band. I can accept it & > follow the sequence as being given in w2web. My query is do I need to use > -hf switch during any of the sequence? > > with regards, > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > > ___ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://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: +43-158801165300 > Email: peter.bl...@tuwien.ac.at > WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.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