Ok.
Next, you must look into the generated files.
case.output1up/dn are there eigenvalues listed ?
case.scf2up/dn Ef and band ranges listed ?
case.outputopup/dn any errors, NaN, ...
$SCRATCH/case.symmaup/dn non-zero matrix elements ?
case.jointup/dn at energies above the gap some non-zero values
should be listed
case.joint as above
Regards
Am 22.03.2024 um 12:14 schrieb Hamza BFA:
Dear Prof. P. Blaha,
emax =2.5 Ry was chosen
3000 Kpoints
here are the steps followed
emax =2.5 Ry was chosen
x lapw1 -up/dn -p
x lapw2 -fermi -up/dn -p
x optic -up/dn -p
x joint -up/dn -p
adjoint-updan (YPdAs.joint has been created adding up+dn)
x kram
Sincerely
Le ven. 22 mars 2024 à 02:01, Hamza BFA <hamza....@gmail.com
<mailto:hamza....@gmail.com>> a écrit :
Hi,
after an optical calculation of a narrow gap semiconductor with
PBEsol functional, I obtained a zero imaginary part and a constant
real part (equal to 1) of the dielectric function.
More details :
23.2 version
init -prec 2 -numk 1500 -nohdlo -sp -b
runsp -p -ec 0.00001
input files are in attachment
Do you have a solution to this problem.?
Sincerely
#########################################YPdAs.epsilon
#
# Lorentzian broadening with gamma= 0.100000 [eV]
# Im(epsilon) shifted by 0.0000 [eV]
# No intraband contributions added
#
# Energy [eV] Re_eps_xx Im_eps_xx Re_eps_zz Im_eps_zz
#
0.013610 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00
0.040820 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00
0.068030 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00
0.095240 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00
0.122450 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00
0.149660 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00
0.176870 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00
0.204090 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00
.....
.....
13.265560 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00
13.292770 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00
13.319980 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00
13.347190 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00
13.374400 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00
13.401610 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00
13.428820 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00
13.456030 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00
13.483250 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00
13.510460 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00
13.537670 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00
13.564880 0.100000E+01 0.000000E+00 0.100000E+01 0.000000E+00
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
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