[QE-users] Proper scf input file for study SOC effect on magnetic insulator
Iurii TIMROV
iurii.timrov at epfl.ch
Wed Jul 6 14:32:47 CEST 2022
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-bounces at lists.quantum-espresso.org> on behalf of Nuttachai Jutong <nuttachai.jutong at gmail.com>
Sent: Wednesday, July 6, 2022 2:21:11 PM
To: users at 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
_______________________________________________
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people and expresses its concerns about the devastating
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