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magnetic field calculation
Date: 2015/11/23 17:09
Name: hui fu

Hello everyone,

I want to calculate the magnetic field in MoS2. But it seen that the calculation does not work? Because I find the file.out and draw the bandstructure which as the same as before I do not applied the zeeman term. Can anyone can help me to check the following parameters? Thank you very much.

#
# non-collinear SCF calculation of a bulk GaN by the LSDA-CA
# and the band method
#

#
# File Name
#
scf.restart off
System.CurrrentDirectory ./ # default=./
System.Name ./
#level.of.stdout 1 # default=1 (1-3)
#level.of.fileout 1 # default=1 (0-2)
DATA.PATH ./
#
# Definition of Atomic Species
#

Species.Number 2
<Definition.of.Atomic.Species
Mo W7.0-s2p2d2 W_PBE13
S S7.0-s2p2d2 S_PBE13
Definition.of.Atomic.Species>

#
# Atoms4
#

Atoms.Number 10
Atoms.SpeciesAndCoordinates.Unit Frac # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Mo 0.99999999074476 0.60471842833916 0.49971714309133 6 6 0 0 0 0 0 off
2 Mo 0.49999994607618 0.39528166579358 0.99971708656853 6 6 0 0 0 0 0 off
3 Mo 0.99999991684419 0.04568483938412 0.01538151944356 6 6 0 0 0 0 0 off
4 Mo 0.49999999809568 0.95431506185808 0.51538160898938 6 6 0 0 0 0 0 off
5 S 0.99999998182491 0.85743609333386 0.66153639763909 8 8 0 0 0 0 0 off
6 S 0.49999995904329 0.14256399805933 0.16153618332945 8 8 0 0 0 0 0 off
7 S 0.99999997403798 0.64675602953211 0.11251169418344 8 8 0 0 0 0 0 off
8 S 0.50000000487730 0.35324399931859 0.61251174717351 8 8 0 0 0 0 0 off
9 S 0.99999995060440 0.30065007641725 0.85361032166660 8 8 0 0 0 0 0 off
10 S 0.49999995895525 0.69934976182864 0.35361030339249 8 8 0 0 0 0 0 off
11 S 0.99999999331011 0.20567820799882 0.40234191328064 8 8 0 0 0 0 0 off
12 S 0.49999993837625 0.79432167390606 0.90234180015625 8 8 0 0 0 0 0 off
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
3.4769999981000002 0.0000000000000000 0.0000000000000000
0.0000000000000000 6.2490000725000003 0.0000000000000000
0.0000000000000000 0.0000000000000000 14.0179996490000001
Atoms.UnitVectors>


#
# SCF or Electronic System
#

scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization NC # On|Off|NC
scf.SpinOrbit.Coupling on # On|Off, default=off
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 400.0 # default=150 (Ry)
scf.maxIter 100 # default=40
scf.EigenvalueSolver band # DC|GDC|Cluster|Band
scf.Kgrid 8 6 4 # means n1 x n2 x n3
scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.20 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.0100 # default=0.40
scf.Mixing.History 7 # default=5
scf.Mixing.StartPulay 7 # default=6
scf.criterion 1.0e-7 # default=1.0e-6 (Hartree)

scf.NC.Zeeman.Spin on # on|off, default=off
scf.NC.Mag.Field.Spin 100.0 # default=0.0(Tesla)
scf.Constraint.NC.Spin off # on|off, default=off
scf.NC.Zeeman.Orbital on # on|off, default=off
scf.NC.Mag.Field.Orbital 100 # default=0.0(Tesla)


MD.Type Nomd # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
MD.maxIter 50 # default=1
MD.TimeStep 0.1 # default=0.5 (fs)
MD.Opt.criterion 4.0e-4 # default=1.0e-4 (Hartree/bohr)
MD.Opt.DIIS.History 15 # default=4
MD.Opt.StartDIIS 20 #default=5

#
# Band dispersion
#

Band.dispersion on # on|off, default=off

#<Band.KPath.UnitCell
#3.4769999981000002 0.0000000000000000 0.000000000000000
#0.0000000000000000 6.2490000725000003 0.0000000000000000
#0.0000000000000000 0.0000000000000000 14.0179996490000001
#Band.KPath.UnitCell>

# if <Band.KPath.UnitCell does not exist,
# the reciprical lattice vector is employed.

Band.Nkpath 9
<Band.kpath
100 0.0 0.0 0.0 0.0 0.5 0.0 G Y
100 0.0 0.5 0.0 0.5 0.5 0.0 Y S
100 0.5 0.5 0.0 0.5 0.0 0.0 S X
100 0.5 0.0 0.0 0.0 0.0 0.0 X G
100 0.0 0.0 0.0 0.0 0.0 0.5 G Z
100 0.0 0.0 0.5 0.0 0.5 0.5 Z T
100 0.0 0.5 0.5 0.5 0.5 0.5 T R
100 0.5 0.5 0.5 0.5 0.0 0.5 R U
100 0.5 0.0 0.5 0.0 0.0 0.5 U Z
Band.kpath>
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Re: magnetic field calculation ( No.1 )
Date: 2015/11/24 20:52
Name: Eike F. Schwier  <schwier@hiroshima-u.ac.jp>

Hi,

two points on your calculation, which may or may not be a solution to your problem.

First: you use Tungsten basiset. Mo W7.0-s2p2d2 W_PBE13. The name you give it is Mo, but internally it is W.

Second: If you do not change the initial spin charges, the SO term alone may not be sufficient to lead to a polarization in S_z.

1 Mo 0.99999999074476 0.60471842833916 0.49971714309133 6 6 0 0 0 0 0 off

change to

1 Mo 0.99999999074476 0.60471842833916 0.49971714309133 5 7 0 0 0 0 0 off


hope this helps, best,
Eike
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Re: magnetic field calculation ( No.2 )
Date: 2015/11/24 20:58
Name: Eike F. Schwier  <schwier@hiroshima-u.ac.jp>

Also: Your unit cell seems to be a bit strange. If you calculate 2H-MoS2 it should be hexagonal with two layers not four layers, which seems to be a 1x1x2 supercell. Furthermore: Your Atoms.Number 10 should lead to an error in the beginning of the calculation as you define 12 atoms in <Atoms.SpeciesAndCoordinates


here an example from the 2H-NbS2 structure (the fractional coordinates are different between 2H-MoS2 and 2H-NbS2)

Atoms.Number 6
Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Nb 0.00000000 0.00000000 0.25000000 6.5 6.5
2 Nb 0.00000000 0.00000000 -0.25000000 6.5 6.5
3 S 0.33333300 0.33333400 0.10790000 3 3
4 S -0.33333300 -0.33333400 -0.10790000 3 3
5 S -0.33333300 -0.33333400 -0.39210000 3 3
6 S 0.33333300 0.33333400 0.39210000 3 3
Atoms.SpeciesAndCoordinates>

Atoms.UnitVectors.Unit AU # Ang|AU
<Atoms.UnitVectors
3.229548570 5.593739601 0.000000000
-3.229548570 5.593739601 0.000000000
0.000000000 0.000000000 22.41219780
Atoms.UnitVectors>


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