Optical Calculations with Spin orbit coupling |
- Date: 2024/05/27 11:34
- Name: Vipin Kumar
- Dear Prof. Ozaki,
I am looking at the effect of spin-orbit coupling (SOC) on the optical properties of 2D material. It is showing some error that I am not able to understand. Could you please help in this regard? Following is the terminal error report
******************* MD= 1 SCF=47 *******************
<Poisson> Poisson's equation using FFT...
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
<Band> Solving the eigenvalue problem...
KGrids1: -0.42857 -0.28571 -0.14286 0.00000 0.14286 0.28572 0.42857
KGrids2: -0.42857 -0.28572 -0.14286 -0.00000 0.14286 0.28571 0.42857
KGrids3: 0.00000
<Band_DFT> Eigen, time=2.277761
<Band_DFT> DM, time=2.602028
1 C MulP 2.42 2.42 sum 4.85 diff 0.00 ( 99.86 -50.47) Ml 0.00 ( 49.78 80.66) Ml+s 0.00 ( 96.48 -46.93)
2 Ca MulP 4.79 4.79 sum 9.58 diff 0.00 ( 89.00 111.63) Ml 0.00 ( 89.95 59.46) Ml+s 0.00 ( 89.70 71.37)
3 Ca MulP 4.79 4.79 sum 9.58 diff 0.00 ( 93.53 174.52) Ml 0.00 ( 94.37 240.20) Ml+s 0.00 ( 94.67 227.85)
Sum of MulP: up = 12.00000 down = 12.00000
total= 24.00000 ideal(neutral)= 24.00000
<DFT> Total Spin Moment (muB) 0.000000001 Angles 113.372973967 -64.598212732
<DFT> Total Orbital Moment (muB) 0.000000000 Angles 105.640434617 68.649791452
<DFT> Total Moment (muB) 0.000000001 Angles 118.840521202 -55.590468462
<DFT> Mixing_weight= 0.010000000000
<DFT> Uele = -18.840115693419 dUele = 0.000000074787
<DFT> NormRD = 0.000000001517 Criterion = 0.000000100000
<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 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_
** 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
info=-9 in dstevx_
** On entry to ZHEEVXSafe minimumPrecisionM parameter number 10 had an illegal value
I am using the following keywords to incorporate the SOC effect
Species.Number 3
<Definition.of.Atomic.Species
C C6.0-s2p2d1 C_CA19
Ca Ca9.0-s3p2d1 Ca_CA19
proj Ca9.0-s3p2d1 Ca_CA19
Definition.of.Atomic.Species>
Atoms.SpeciesAndCoordinates.Unit FRAC
Atoms.Number 3
<Atoms.SpeciesAndCoordinates
1 C 0.000000 0.000000 0.500000 2.000000 2.000000 0.0 0.0 0.0 0.0 1
2 Ca 0.666667 0.333333 0.419249 5.000000 5.000000 0.0 0.0 0.0 0.0 1
3 Ca 0.333333 0.666667 0.580751 5.000000 5.000000 0.0 0.0 0.0 0.0 1
Atoms.SpeciesAndCoordinates>
scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW
scf.SpinPolarization NC # On|Off
scf.SpinOrbit.Coupling on
scf.ElectronicTemperature 300.0 # default=300 (K)
scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstevx
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