Why there is no 2.11_MO.AtomMulP file output for the spin texture calculation |
- Date: 2025/11/09 18:59
- Name: Kieran
<masrfa@googlemail.com>
- Dear All,
I am doing the spin texture. First, I did my SCF calculation with the following input file.
System.CurrrentDirectory ./ # default=./
System.Name 2.11
level.of.stdout 1 # default=1 (1-3)
level.of.fileout 1 # default=1 (0-2)
Filename.scfout Slab.scfout
DATA.PATH /gpfs/work/chips/kenansong/RESOURCE/DFT_DATA19
Species.Number 2
<Definition.of.Atomic.Species
Co Co6.0H-s3p2d1 Co_PBE19H
C C6.0-s2p2d1 C_PBE19
Definition.of.Atomic.Species>
Atoms.Number 8
Atoms.SpeciesAndCoordinates.Unit Frac # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Co 0.333330000 0.666670000 0.386990000 10.5 6.5 0.0 0.0 0.0 0.0 1 off
2 Co 0.666670000 0.333330000 0.446520000 10.5 6.5 0.0 0.0 0.0 0.0 1 off
3 Co 0.333330000 0.666670000 0.506060000 10.5 6.5 0.0 0.0 0.0 0.0 1 off
4 Co 0.666670000 0.333330000 0.565590000 10.5 6.5 0.0 0.0 0.0 0.0 1 off
5 Co 0.333330000 0.666670000 0.625130000 10.5 6.5 0.0 0.0 0.0 0.0 1 off
6 Co 0.666670000 0.333330000 0.684670000 10.5 6.5 0.0 0.0 0.0 0.0 1 off
7 C 0.666670000 0.333330000 0.74641555453392387189971083743994 2.0 2.0 0.0 0.0 0.0 0.0 1 off
8 C 0.333330000 0.666670000 0.74641555453392387189971083743994 2.0 2.0 0.0 0.0 0.0 0.0 1 off
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
2.5069999695 0.0000000000 0.0000000000
-1.2534999847 2.1711256609 0.0000000000
0.0000000000 0.0000000000 34.1725006104
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 350.0 # default=150 (Ry)
scf.maxIter 400 # default=40
scf.EigenvalueSolver Band # DC|GDC|Cluster|Band
scf.Kgrid 24 24 1 # means n1 x n2 x n3
scf.Mixing.Type rmm-diish # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Min.Mixing.Weight 0.005 # default=0.001
scf.Max.Mixing.Weight 0.300 # default=0.40
scf.Mixing.History 20 # default=5
scf.Mixing.StartPulay 7 # default=6
scf.Mixing.EveryPulay 1 # default=6
scf.criterion 1.0e-7 # default=1.0e-6 (Hartree)
scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstevx
scf.Constraint.NC.Spin On # On|Off, default=off
scf.Constraint.NC.Spin.v 0.5 # default=0.0 (eV)
scf.restart off # on|off,default=off
scf.dftD on
version.dftD 3
DFTD3.damp bj
DFTD.Unit AU
DFTD.rcut_dftD 100.0
DFTD.cncut_dftD 40
DFTD.IntDirection 1 1 1
MD.Type nomd # Nomd|Constant_Energy_MD|Opt
MD.maxIter 1 # default=1
MD.TimeStep 1 # default=0.5 (fs)
MD.Opt.criterion 1.0e-5 # default=1.0e-4 (Hartree/bohr)
MO.fileout off # on|off
num.HOMOs 4 # default=2
num.LUMOs 1 # default=2
HS.fileout on # on|off, default=off
Dos.fileout off # on|off, default=off
Dos.Erange -20.0 20.0 # default = -20 20
Dos.Kgrid 11 11 1 # default = Kgrid1 Kgrid2 Kgrid3
Band.dispersion on # on|off, default=off
Band.Nkpath 2
<Band.kpath
200 0.5 0.0 0.0 0.0 0.0 0.0 M G
200 0.0 0.0 0.0 0.3333333333 0.3333333333 0.0 G K
After the calculation done, I obtain the 2.11.scfout file and I proceed the kSpin calculation with the following input file.
System.Name 2.11
Calc.Type MulPOnly
Filename.scfout 2.11.scfout
Filename.kpointdata spintexturekpoints.dat
Filename.outdata 2.11_MO
Filename.atomMulP 2.11.AtomMulP # default: default
The output file for kSpin calculation is shown below.
******************************************************************
******************************************************************
kSpin:
code for evaluating spin related properties
in momentum space of solid state materials.
Copyright (C), 2019,
Hiroki Kotaka, Naoya Yamaguchi and Fumiyuki Ishii.
This software includes the work that is distributed
in version 3 of the GPL (GPLv3).
Please cite the following article:
H. Kotaka, F. Ishii, and M. Saito,
Jpn. J. Appl. Phys. 52, 035204 (2013).
DOI: 10.7567/JJAP.52.035204.
******************************************************************
******************************************************************
Input filename is "2.11.scfout"
Read the scfout file (2.11.scfout)
***
The file format of the SCFOUT file: 3
And it supports the following functions:
- jx
- polB
- kSpin
- Z2FH
- calB
***
Start "MulPOnly" Calculation (6).
########### ORBITAL DATA ##################
ClaOrb_MAX[0]: 2
ClaOrb_MAX[1]: 8
Total Band (2*n): 220
###########################################
############ CALC TIME ####################
Total Calculation Time: 0.902667 (s)
###########################################
However, I do not have the 2.11_MO.AtomMulP or 2.11_MO.MulP_s files generated.
Would anyone please tell me what is wrong with my parameter settings?
Thank you in advance.
Kieran
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Re: Why there is no 2.11_MO.AtomMulP file output for the spin texture calculation