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<p><span style="font-size:12pt; color:rgb(0,0,0); font-family:Arial,Helvetica,sans-serif">Dear
</span><font size="2"><span style="font-size:12pt; color:rgb(0,0,0); font-family:Arial,Helvetica,sans-serif">Nuttachai,</span></font></p>
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<p><span style="font-size:12pt; color:rgb(0,0,0); font-family:Arial,Helvetica,sans-serif">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.</span></p>
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<p><span style="font-size:12pt; color:rgb(0,0,0); font-family:Arial,Helvetica,sans-serif">HTH</span></p>
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<p><span style="font-size:12pt; color:rgb(0,0,0); font-family:Arial,Helvetica,sans-serif">Iurii</span><br>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Nuttachai Jutong <nuttachai.jutong@gmail.com><br>
<b>Sent:</b> Wednesday, July 6, 2022 2:21:11 PM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] Proper scf input file for study SOC effect on magnetic insulator</font>
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<div class="PlainText">Dear Users, and developers,<br>
I am using quantum espresso version 7.0 to study the SOC effect on<br>
magnetic insulator (EuO) band structure.<br>
I have no problem with the magnetic insulator band structure<br>
calculated using LDA+U (without SOC). The procedure I used is the same<br>
as recommended on<br>
<a href="https://gitlab.com/QEF/q-e/-/tree/3ec392ecee8a83958789d31be5737adac07974ba/HP/examples/example02">https://gitlab.com/QEF/q-e/-/tree/3ec392ecee8a83958789d31be5737adac07974ba/HP/examples/example02</a><br>
<br>
There are 1st run scf with occupied ="smearing", then 2nd run scf with<br>
occupations = fixed and total magnetization = 7, after that 3rd I<br>
repeat 1st step. I got a very nice band structure.<br>
However, for the magnetic insulators with LDA+U and SOC, I am not<br>
sure whether the procedure I used is correct or not. It is because in<br>
general to calculate with SOC, the fully relativistic PS has to be<br>
used. The total magnetization seems does not work for fully<br>
relativistic PS. Do you have any suggestions? The scf input files are<br>
shown below.<br>
<br>
1st: 01.scf.EuO_primitive_PAW.1.in<br>
<br>
&control<br>
calculation = 'scf',<br>
restart_mode='from_scratch',<br>
prefix='00_EuO.Primitive.SOC.PAW.O-nl',<br>
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',<br>
pseudo_dir ='/home/nuttachai/qe-7.0-ReleasePack/qe-7.0_parallel/01_Project_EuO_SOC/00_Primitive/02_PAW_FR_SOC',<br>
verbosity = 'high',<br>
/<br>
&system<br>
ibrav= 0,<br>
celldm(1) =9.721,<br>
nat= 2,<br>
ntyp= 2,<br>
!nspin= 2,<br>
noncolin=.true.,<br>
lspinorb=.true.,<br>
starting_magnetization(1)=6.9,<br>
!constrained_magnetization= 'atomic',<br>
!occupations='fixed',<br>
!tot_magnetization = 7.0,<br>
occupations='smearing',<br>
smearing='mp',<br>
degauss=0.001,<br>
ecutwfc=125.0,<br>
ecutrho=750.0,<br>
!nbnd = 96,<br>
!lda_plus_u=.true.,<br>
!lda_plus_u_kind = 1,<br>
!Hubbard_U(1) = 9.3, Hubbard_J(1,1) = 0.00, Hubbard_J(2,1) =<br>
0.00, Hubbard_J(3,1) = 0.77,<br>
!Hubbard_U(2)=4.6 , Hubbard_J(1,2)=1.2,<br>
/<br>
&electrons<br>
electron_maxstep = 20000,<br>
diagonalization = 'david',<br>
mixing_mode = 'local-TF',<br>
mixing_beta = 0.05,<br>
conv_thr = 1.0d-7,<br>
! startingpot = 'file',<br>
!startingwfc = 'file',<br>
/<br>
CELL_PARAMETERS alat<br>
0.000 0.500 0.500<br>
0.500 0.000 0.500<br>
0.500 0.500 0.000<br>
ATOMIC_SPECIES<br>
Eu 151.964 Eu.rel-pbe-spdfn-kjpaw_psl.1.0.0.UPF,<br>
O 15.999 O.rel-pbe-nl-kjpaw_psl.1.0.0.UPF,<br>
ATOMIC_POSITIONS {crystal}<br>
Eu 0.000 0.000 0.000<br>
O 0.500 0.500 0.500<br>
K_POINTS {automatic}<br>
7 7 7 0 0 0<br>
---------------------------------------------------------------<br>
2nd 01.scf.EuO_primitive_PAW.2.in<br>
<br>
&control<br>
calculation = 'scf',<br>
restart_mode='from_scratch',<br>
prefix='00_EuO.Primitive.SOC.PAW.O-nl',<br>
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',<br>
pseudo_dir ='/home/nuttachai/qe-7.0-ReleasePack/qe-7.0_parallel/01_Project_EuO_SOC/00_Primitive/02_PAW_FR_SOC',<br>
verbosity = 'high',<br>
/<br>
&system<br>
ibrav= 0,<br>
celldm(1) =9.721,<br>
nat= 2,<br>
ntyp= 2,<br>
!nspin= 2,<br>
noncolin=.true.,<br>
lspinorb=.true.,<br>
starting_magnetization(1)=6.9,<br>
!constrained_magnetization= 'atomic',<br>
occupations='fixed',<br>
!tot_magnetization = 7.0,<br>
!occupations='smearing',<br>
!smearing='mp',<br>
degauss=0.001,<br>
ecutwfc=125.0,<br>
ecutrho=750.0,<br>
!nbnd = 96,<br>
!lda_plus_u=.true.,<br>
!lda_plus_u_kind = 1,<br>
!Hubbard_U(1) = 9.3, Hubbard_J(1,1) = 0.00, Hubbard_J(2,1) =<br>
0.00, Hubbard_J(3,1) = 0.77,<br>
!Hubbard_U(2)=4.6 , Hubbard_J(1,2)=1.2,<br>
/<br>
&electrons<br>
electron_maxstep = 20000,<br>
diagonalization = 'david',<br>
mixing_mode = 'local-TF',<br>
mixing_beta = 0.05,<br>
conv_thr = 1.0d-7,<br>
startingpot = 'file',<br>
startingwfc = 'file',<br>
/<br>
CELL_PARAMETERS alat<br>
0.000 0.500 0.500<br>
0.500 0.000 0.500<br>
0.500 0.500 0.000<br>
ATOMIC_SPECIES<br>
Eu 151.964 Eu.rel-pbe-spdfn-kjpaw_psl.1.0.0.UPF,<br>
O 15.999 O.rel-pbe-nl-kjpaw_psl.1.0.0.UPF,<br>
ATOMIC_POSITIONS {crystal}<br>
Eu 0.000 0.000 0.000<br>
O 0.500 0.500 0.500<br>
K_POINTS {automatic}<br>
7 7 7 0 0 0<br>
-------------------------------------------------------------------------------------------------------<br>
3rd 01.scf.EuO_primitive_PAW.3.in<br>
<br>
&control<br>
calculation = 'scf',<br>
restart_mode='from_scratch',<br>
prefix='00_EuO.Primitive.SOC.PAW.O-nl',<br>
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',<br>
pseudo_dir ='/home/nuttachai/qe-7.0-ReleasePack/qe-7.0_parallel/01_Project_EuO_SOC/00_Primitive/02_PAW_FR_SOC',<br>
verbosity = 'high',<br>
/<br>
&system<br>
ibrav= 0,<br>
celldm(1) =9.721,<br>
nat= 2,<br>
ntyp= 2,<br>
!nspin= 2,<br>
noncolin=.true.,<br>
lspinorb=.true.,<br>
starting_magnetization(1)=6.9,<br>
!constrained_magnetization= 'atomic',<br>
!occupations='fixed',<br>
!tot_magnetization = 7.0,<br>
occupations='smearing',<br>
smearing='mp',<br>
degauss=0.001,<br>
ecutwfc=125.0,<br>
ecutrho=750.0,<br>
!nbnd = 96,<br>
!lda_plus_u=.true.,<br>
!lda_plus_u_kind = 1,<br>
!Hubbard_U(1) = 9.3, Hubbard_J(1,1) = 0.00, Hubbard_J(2,1) =<br>
0.00, Hubbard_J(3,1) = 0.77,<br>
!Hubbard_U(2)=4.6 , Hubbard_J(1,2)=1.2,<br>
/<br>
&electrons<br>
electron_maxstep = 20000,<br>
diagonalization = 'david',<br>
mixing_mode = 'local-TF',<br>
mixing_beta = 0.05,<br>
conv_thr = 1.0d-7,<br>
! startingpot = 'file',<br>
!startingwfc = 'file',<br>
/<br>
CELL_PARAMETERS alat<br>
0.000 0.500 0.500<br>
0.500 0.000 0.500<br>
0.500 0.500 0.000<br>
ATOMIC_SPECIES<br>
Eu 151.964 Eu.rel-pbe-spdfn-kjpaw_psl.1.0.0.UPF,<br>
O 15.999 O.rel-pbe-nl-kjpaw_psl.1.0.0.UPF,<br>
ATOMIC_POSITIONS {crystal}<br>
Eu 0.000 0.000 0.000<br>
O 0.500 0.500 0.500<br>
K_POINTS {automatic}<br>
7 7 7 0 0 0<br>
-----------------------------------------------------------<br>
<br>
Best regards,<br>
Dr. Nuttachai Jutong<br>
Reseaecher<br>
Chiang Mai University,<br>
Thailand<br>
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