Dear Prof. Blaha
Thanks a lot for your kind reply.
I thought it may be just counting of the raws of the occupied bands in the
occupancy column .
In fact, I have never used hf functional before and I wanted to test it's
effect on the energy gap calculations.
Anyway, I deeply thank you for yo
I would like to carry out hf calculations. This implies to construct the
inhf file. for that, I need to know the number of occupied (partially
occupied ) bands.
As I read in different sources including UG of wien2k the number of
occupied bands can be extracted from the occupancy column existed
In your case it would be 184. As mentioned recently, the UG number is the
absolute minimum -- you should use more (please search the list).
---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northweste
Dear wien2k team and users
I would like to carry out hf calculations. This implies to construct the
inhf file. for that, I need to know the number of occupied (partially
occupied ) bands.
As I read in different sources including UG of wien2k the number of
occupied bands can be extracted from
Ramazan, it will help if you will make a table with data from the paper and
your data. Otherwise it is unclear what does not agree? The expected output for
the Si tutorial is also listed in
https://github.com/rubel75/mstar/wiki/Tutorial-Si-with-SOC-(WIEN2k)
"The effective masses in [100] directio
Did you activate both lines (min... and run_lapw ...) ???
Why would one do this ?
Did the calculation for +10 crash in the first/second cycle, or much
later ?
Presumable you still have the +10 struct file set as current struct
file. Create a new start density using dstart and run again thi
Dear experts and users,
In addition to the above information, I want to mention that commands used
in optimize.job script are "min -I -j "run_lapw -I -fc 1.0 -i 40 -p"" and
"run_lapw -p -ec 0.0001". The RKmax and kmesh are set to 7.0 and 150
respectively. The energy versus volume graph (fitted to
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