Dielectric function with SOC |
- Date: 2025/11/06 12:13
- Name: Vipin Kumar
- Dear Yung-Ting Lee,
I am trying to calculate the dielectric function with SOC. However, it shows the following error just before optical calculation starts.
<DFT> Mixing_weight= 0.010000000000
<DFT> Uele = -26.667225209358 dUele = 0.000000348695
<DFT> NormRD = 0.000000111909 Criterion = 0.000001000000
<Optical calculations start>
Broadcast H(noncol) matrix elements.
Broadcast S matrix elements.
Broadcast Position matrix elements.
CDDF.KGrids1: -0.45454 -0.36364 -0.27273 -0.18182 -0.09091 0.00000 0.09091 0.18182 0.27273 0.36364 0.45455
CDDF.KGrids2: -0.45455 -0.36364 -0.27273 -0.18182 -0.09091 -0.00000 0.09091 0.18182 0.27273 0.36364 0.45454
CDDF.KGrids3: 0.00000
** On entry to ZHEEVXSafe minimumPrecisionM parameter number 10 had an illegal value
** On entry to ZHEEVXSafe minimumPrecisionM parameter number 10 had an illegal value
** On entry to ZHEEVXSafe minimumPrecisionM parameter number 10 had an illegal value
** On entry to ZHEEVXSafe minimumPrecisionM parameter number 10 had an illegal value
** On entry to DSTEVXSafe minimumPrecisionM parameter number 9 had an illegal value
info=-9 in dstevx_
** On entry to DSTEVXSafe minimumPrecisionM parameter number 9 had an illegal value
** On entry to DSTEVXSafe minimumPrecisionM parameter number 9 had an illegal value
info=-9 in dstevx_
info=-9 in dstevx_
** On entry to ZHEEVXSafe minimumPrecisionM parameter number 10 had an illegal value
** On entry to DSTEVXSafe minimumPrecisionM parameter number 9 had an illegal value
info=-9 in dstevx_
** On entry to ZHEEVXSafe minimumPrecisionM parameter number 10 had an illegal value
** On entry to DSTEVXSafe minimumPrecisionM parameter number 9 had an illegal value
info=-9 in dstevx_
** On entry to ZHEEVXSafe minimumPrecisionM parameter number 10 had an illegal value
** On entry to DSTEVXSafe minimumPrecisionM parameter number 9 had an illegal value
info=-9 in dstevx_
The following is the input file:
DATA.PATH /home/msrc/OPEN/openmx3.9/DFT_DATA19
System.CurrrentDirectory ./ # default=./
System.Name Ca2PbT-SOC
level.of.stdout 2 # default=1 (1-3)
level.of.fileout 2 # default=1 (1-3)
Species.Number 3
<Definition.of.Atomic.Species
Pb Pb8.0-s3p2d2f1 Pb_CA19
Ca Ca9.0-s3p2d1 Ca_CA19
proj Pb8.0-s3p2d2f1 Pb_CA19
Definition.of.Atomic.Species>
scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW
scf.SpinPolarization NC # On|Off
scf.SpinOrbit.Coupling on
scf.ElectronicTemperature 700.0 # default=300 (K)
scf.energycutoff 240.0 # default=150 (Ry)
scf.maxIter 150 # default=40
scf.EigenvalueSolver band # Recursion|Cluster|Band
scf.Kgrid 7 7 1
scf.Generation.Kpoint regular # regular|MP
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay
scf.Init.Mixing.Weight 0.001 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.100 # default=0.40
scf.Mixing.History 30 # default=5
scf.Mixing.StartPulay 30 # default=6
scf.criterion 1.0e-6 # default=1.0e-6 (Hartree)
Atoms.SpeciesAndCoordinates.Unit FRAC
Atoms.Number 3
<Atoms.SpeciesAndCoordinates
1 Pb 0.00000000122550 0.00000000130667 0.16666695544505 7.000000 7.000000 0.0 0.0 0.0 0.0 1
2 Ca 0.66666542773678 0.33335021785815 0.08584336472252 5.000000 5.000000 0.0 0.0 0.0 0.0 1
3 Ca 0.33333457221738 0.66664978100372 0.24748966038184 5.000000 5.000000 0.0 0.0 0.0 0.0 1
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang
<Atoms.UnitVectors
5.11948 -0.00062 0.00003
-2.56011 4.43301 -0.00017
0.00004 -0.00005 14.57789
Atoms.UnitVectors>
Band.dispersion on
Band.Nkpath 3
<Band.kpath
18 0.000000 0.000000 0.000000 0.500000 0.000000 0.000000 G M
10 0.500000 0.000000 0.000000 0.333333 0.333333 0.000000 M K
21 0.333333 0.333333 0.000000 0.000000 0.000000 0.000000 K G
Band.kpath>
Dos.fileout on
Dos.Erange -5.0 5.0
Dos.Kgrid 9 9 1
#
# partial charge calculation
#
partial.charge on #on|off, default=off
partial.charge.energy.window 2.0 # in eV
#
# MO output#
MO.fileout on #on|off, default=off
num.HOMOs 1 #default=2
num.LUMOs 1 #default=2
#
# CDDF---------------------------------------
#
CDDF.start on # default = off , on|off
CDDF.FWHM 0.2 # default = 0.2 eV
CDDF.maximum_energy 60.0 # default = 10.0 eV
CDDF.minimum_energy 0.0 # default = 0.0 eV
CDDF.frequency.grid.total_number 10000 # default = 10000 grids
CDDF.material_type 1
CDDF.Kgrid 11 11 1
However, it works correctly without SOC. Could you please support or guide me to resolve this problem?
Thank you very much!
Regards,
Vipin
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