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)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
