Dear Prof. P. Blaha,
Thank you for your reply
I followed your recommendation and found casefile with a column of zero
values with commas instead of points for numbers.
the problem is with ddjoint-updn and more precisely the command:
awk '{printf("%18.8E\n",$1)}'
which can be replaced by ;
awk -F'
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/dnat energies above
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,
You did not specify the steps for the optics.
Did you increase EMAX in case.in1 ???
Did you add spin-up and dn contributions after joint (see UG)
?
Am 22.03.2024 um 02:01 schrieb Hamza BFA:
Hi,
after an optical calculation of a narrow gap semiconductor with PBEsol
functional, I obtained a
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 0.1
input files are in
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