Dear Nuttachai,
The two-step procedure for magnetic insulators is needed only if you use the HP code to compute the Hubbard parameters. But if your goal is to compute the band structure, then there is no need to use this two-step procedure. HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________ From: users <users-boun...@lists.quantum-espresso.org> on behalf of Nuttachai Jutong <nuttachai.jut...@gmail.com> Sent: Wednesday, July 6, 2022 2:21:11 PM To: users@lists.quantum-espresso.org Subject: [QE-users] Proper scf input file for study SOC effect on magnetic insulator Dear Users, and developers, I am using quantum espresso version 7.0 to study the SOC effect on magnetic insulator (EuO) band structure. I have no problem with the magnetic insulator band structure calculated using LDA+U (without SOC). The procedure I used is the same as recommended on https://gitlab.com/QEF/q-e/-/tree/3ec392ecee8a83958789d31be5737adac07974ba/HP/examples/example02 There are 1st run scf with occupied ="smearing", then 2nd run scf with occupations = fixed and total magnetization = 7, after that 3rd I repeat 1st step. I got a very nice band structure. However, for the magnetic insulators with LDA+U and SOC, I am not sure whether the procedure I used is correct or not. It is because in general to calculate with SOC, the fully relativistic PS has to be used. The total magnetization seems does not work for fully relativistic PS. Do you have any suggestions? The scf input files are shown below. 1st: 01.scf.EuO_primitive_PAW.1.in &control calculation = 'scf', restart_mode='from_scratch', prefix='00_EuO.Primitive.SOC.PAW.O-nl', outdir = '/home/nuttachai/qe-7.0-ReleasePack/qe-7.0_parallel/01_Project_EuO_SOC/00_Primitive/02_PAW_FR_SOC/01.1_Eu-kjpaw_O-nl_SOC', pseudo_dir ='/home/nuttachai/qe-7.0-ReleasePack/qe-7.0_parallel/01_Project_EuO_SOC/00_Primitive/02_PAW_FR_SOC', verbosity = 'high', / &system ibrav= 0, celldm(1) =9.721, nat= 2, ntyp= 2, !nspin= 2, noncolin=.true., lspinorb=.true., starting_magnetization(1)=6.9, !constrained_magnetization= 'atomic', !occupations='fixed', !tot_magnetization = 7.0, occupations='smearing', smearing='mp', degauss=0.001, ecutwfc=125.0, ecutrho=750.0, !nbnd = 96, !lda_plus_u=.true., !lda_plus_u_kind = 1, !Hubbard_U(1) = 9.3, Hubbard_J(1,1) = 0.00, Hubbard_J(2,1) = 0.00, Hubbard_J(3,1) = 0.77, !Hubbard_U(2)=4.6 , Hubbard_J(1,2)=1.2, / &electrons electron_maxstep = 20000, diagonalization = 'david', mixing_mode = 'local-TF', mixing_beta = 0.05, conv_thr = 1.0d-7, ! startingpot = 'file', !startingwfc = 'file', / CELL_PARAMETERS alat 0.000 0.500 0.500 0.500 0.000 0.500 0.500 0.500 0.000 ATOMIC_SPECIES Eu 151.964 Eu.rel-pbe-spdfn-kjpaw_psl.1.0.0.UPF, O 15.999 O.rel-pbe-nl-kjpaw_psl.1.0.0.UPF, ATOMIC_POSITIONS {crystal} Eu 0.000 0.000 0.000 O 0.500 0.500 0.500 K_POINTS {automatic} 7 7 7 0 0 0 --------------------------------------------------------------- 2nd 01.scf.EuO_primitive_PAW.2.in &control calculation = 'scf', restart_mode='from_scratch', prefix='00_EuO.Primitive.SOC.PAW.O-nl', outdir = '/home/nuttachai/qe-7.0-ReleasePack/qe-7.0_parallel/01_Project_EuO_SOC/00_Primitive/02_PAW_FR_SOC/01.1_Eu-kjpaw_O-nl_SOC', pseudo_dir ='/home/nuttachai/qe-7.0-ReleasePack/qe-7.0_parallel/01_Project_EuO_SOC/00_Primitive/02_PAW_FR_SOC', verbosity = 'high', / &system ibrav= 0, celldm(1) =9.721, nat= 2, ntyp= 2, !nspin= 2, noncolin=.true., lspinorb=.true., starting_magnetization(1)=6.9, !constrained_magnetization= 'atomic', occupations='fixed', !tot_magnetization = 7.0, !occupations='smearing', !smearing='mp', degauss=0.001, ecutwfc=125.0, ecutrho=750.0, !nbnd = 96, !lda_plus_u=.true., !lda_plus_u_kind = 1, !Hubbard_U(1) = 9.3, Hubbard_J(1,1) = 0.00, Hubbard_J(2,1) = 0.00, Hubbard_J(3,1) = 0.77, !Hubbard_U(2)=4.6 , Hubbard_J(1,2)=1.2, / &electrons electron_maxstep = 20000, diagonalization = 'david', mixing_mode = 'local-TF', mixing_beta = 0.05, conv_thr = 1.0d-7, startingpot = 'file', startingwfc = 'file', / CELL_PARAMETERS alat 0.000 0.500 0.500 0.500 0.000 0.500 0.500 0.500 0.000 ATOMIC_SPECIES Eu 151.964 Eu.rel-pbe-spdfn-kjpaw_psl.1.0.0.UPF, O 15.999 O.rel-pbe-nl-kjpaw_psl.1.0.0.UPF, ATOMIC_POSITIONS {crystal} Eu 0.000 0.000 0.000 O 0.500 0.500 0.500 K_POINTS {automatic} 7 7 7 0 0 0 ------------------------------------------------------------------------------------------------------- 3rd 01.scf.EuO_primitive_PAW.3.in &control calculation = 'scf', restart_mode='from_scratch', prefix='00_EuO.Primitive.SOC.PAW.O-nl', outdir = '/home/nuttachai/qe-7.0-ReleasePack/qe-7.0_parallel/01_Project_EuO_SOC/00_Primitive/02_PAW_FR_SOC/01.1_Eu-kjpaw_O-nl_SOC', pseudo_dir ='/home/nuttachai/qe-7.0-ReleasePack/qe-7.0_parallel/01_Project_EuO_SOC/00_Primitive/02_PAW_FR_SOC', verbosity = 'high', / &system ibrav= 0, celldm(1) =9.721, nat= 2, ntyp= 2, !nspin= 2, noncolin=.true., lspinorb=.true., starting_magnetization(1)=6.9, !constrained_magnetization= 'atomic', !occupations='fixed', !tot_magnetization = 7.0, occupations='smearing', smearing='mp', degauss=0.001, ecutwfc=125.0, ecutrho=750.0, !nbnd = 96, !lda_plus_u=.true., !lda_plus_u_kind = 1, !Hubbard_U(1) = 9.3, Hubbard_J(1,1) = 0.00, Hubbard_J(2,1) = 0.00, Hubbard_J(3,1) = 0.77, !Hubbard_U(2)=4.6 , Hubbard_J(1,2)=1.2, / &electrons electron_maxstep = 20000, diagonalization = 'david', mixing_mode = 'local-TF', mixing_beta = 0.05, conv_thr = 1.0d-7, ! startingpot = 'file', !startingwfc = 'file', / CELL_PARAMETERS alat 0.000 0.500 0.500 0.500 0.000 0.500 0.500 0.500 0.000 ATOMIC_SPECIES Eu 151.964 Eu.rel-pbe-spdfn-kjpaw_psl.1.0.0.UPF, O 15.999 O.rel-pbe-nl-kjpaw_psl.1.0.0.UPF, ATOMIC_POSITIONS {crystal} Eu 0.000 0.000 0.000 O 0.500 0.500 0.500 K_POINTS {automatic} 7 7 7 0 0 0 ----------------------------------------------------------- Best regards, Dr. Nuttachai Jutong Reseaecher Chiang Mai University, Thailand _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
