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'
However, when I look at the klist file with my understanding, I still
find myself confused. You mentioned that "this vector points 'outside'
the conventional 'cube,'" and I fully understand this statement. I
understand that Cartesian coordinates may extend beyond the 0..1 range.
However,
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,
Dear Prof. Peter Blaha,
Thank you very much for your reply. I apologize if I may have been a bit
persistent, but unfortunately, the issue still persists. Your recent emails
have been explaining concepts that I already understand, or at least, I believe
I fully comprehend the explanations of
In outputkgen the direct and reciprocal bravais matrices are printed.
They can be used to multiply the corresponding vectors (coordinates) and
transfer them.
For instance for B (body-centered) lattices the Bravaismatrix is:
(-1 1 1
1 -1 1
1 1 -1 ) times the lattice constants a,b,c.
So the
Dear Prof. Peter Blaha,
I hope this message finds you well.
I wanted to express my gratitude for your prompt reply. I truly appreciate the
time and effort you have taken to assist me with my query.
However, I apologize for any misunderstanding. While I do have a grasp of the
concepts
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
Come on !
You can specify coordinates in absolute units, or in fractions of the
(reciprocal) lattice vectors.
E.g. an atom position can be given as (3.123,2.332,1.966) in units of
Ang; or as (0.5,0.5,0.5) in units of a,b, and c.
This is exactly what is done in outputkgen.
0.0
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