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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   
e
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