Dear All,
In this case, the spin orbit interaction is 0 for x, 0 for y and 2 for z for
every atom.
I have tried to open the SpinPolarized gate but there is little difference.
Then I tried to open the NonCollinearSpin gate and set the DM.InitSpin as I
said, but it stopped when writing coordinate out.
Sincerely,
Liu
attaching------------------------------------------------------------------------------
%block DM.InitSpin
1 2. 0. 90.
2 2. 0. 90.
%endblock DM.InitSpin
PAO.EnergyShift 250 meV
MeshCutoff 400.0 Ry
XC.functional LDA
XC.authors CA
%block ProjectedDensityOfStates
-20.00 10.00 0.05 501 eV
%endblock ProjectedDensityOfStates
%block ExternalElectricField
0.00 0.00 0.00 V/Ang
%endblock ExternalElectricField
%block LocalDensityOfStates
-20.00 10.00 eV
%endblock LocalDensityOfStates
%block GeometryConstraints
position from -1 to -8
%endblock GeometryConstraints
BandLinesScale pi/a
%block BandLines
1 -1.1547 0.0000 0.00
430 0.0000 0.0000 0.00 /Gamma
500 -1.1547 0.6667 0.00
250 -1.1547 0.0000 0.00
%endblock BandLines
%block kgrid_Monkhorst_Pack
10 0 0 0.0
0 10 0 0.0
0 0 1 0.0
%endblock kgrid_Monkhorst_Pack
# SCF options
MaxSCFIterations 500 # Maximum number of SCF iter
# For initial relaxation, set DM.Tolerance 1e-3
# Once the energy diff becomes smaller on the CG moves, put back DM.Tolerance
to 1e-4
DM.Tolerance 0.0001 # Tolerance in maximum difference
DM.MixingWeight 0.01 # New DM amount for next SCF cycle
DM.NumberPulay 0
DM.KickMixingWeight 0.02
SolutionMethod Diagon # OrderN or Diagon
ElectronicTemperature 300 K
# MD options
MD.TypeOfRun Verlet # Type of dynamics:
# - CG for optimization
# - Verlet for direct electronic properties
# - Nose
# - Parrinello-Rahman
# - Nose-Parrinello-Rahman
# - Anneal
MD.NumCGsteps 250 # Number of CG steps for
# coordinate optimization
MD.MaxForceTol 0.01 eV/Ang
# Output options
LongOutput T
MD.UseSaveXV T
MD.UseSaveCG T
DM.UseSaveDM T
SaveTotalCharge T
SaveRho T
SaveDeltaRho T
SaveElectrostaticPotential T
SaveTotalPotential T
SaveIonicCharge T
UseSaveData T
WriteDM T
WriteCoorInitial T
WriteCoorStep T
WriteCoorCerius T
WriteCoorXmol T
WriteForces T
WriteMullikenPop 1
WriteEigenvalues T
WriteBands T
WriteKBands T
WriteDenchar T
WriteWaveFunctions T
SpinPolarized T
NonCollinearSpin T
--
Yunlong Liu
Institute of Microelectronics and Optoelectronics, Room 208,
Dept. of Information Science & Electronic Engineering
Zhejiang University
Hangzhou, China, 310027
Email: [email protected]
