[Wien] Problem in band structure plot using hf potential.

[AJAY SINGH VERMA]

Dear Prof. Blaha


I am working on half heusler compounds using HF potential. When I plot  DOS curve, then there is no peak seen at conduction band side. But same time i plot  DOS plot using GGA-PBE complete curve seen at both sides. I followed all the steps given in manual for HF Potential -
Command for YS-PBE0 potential
1. Initialize the structure-
init_lapw -p
2. Run scf cycle by command
run_lapw -p
3. Save files by "save_lapw -d case_pbe"
4. run command
init_hf_lapw -p
5. A window appears on screen (case.inhe) xx in fourth line by number of partially or  occupied band in our case it is 11
then save the file .
6. Another file case.in1c appears on screen just cross it without any change.
6. Run command
run_lapw -redklist -hf -p
7. After complete cycle save file by "save_lapw -d case_hf"
8. For DOS run x lapw2 -qtl -hf -p and then after configure the file then run x tetra -hf command.


Thanks

Ajay Singh Verma



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