On 10/25/2014 09:42 PM, Majid Yazdani wrote:
If one would like to shift up the unoccupied eigenvalues by a constant
for a specific test, one would change the case.vector_* files. If seems
that for this purpose, it is better to do it by case.energy_* files.
But, case.energy will not be read by
Dear WIEN2k Users,I have calculated the band structure electron charge
density with spin orbit coupling(SOC) for ScN compound in RS structure
without errors.When I calculate the DOS with SOC, I got the following: FERMI -
Error0.045u 0.002s 0:00.04 100.0% 0+0k 0+40io 0pf+0wHow can I fix it
Most likely, you need to do the x lapw1 [-up | -dn] steps shown in
w2web before running x lapw2 -qtl [-up | -dn] -so [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09896.html
].
On 10/26/2014 5:18 PM, Mohammed Abujafar wrote:
Dear WIEN2k Users,
I have calculated the band
3 matches
Mail list logo
