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

[tran at theochem.tuwien.ac.at]

Hi,

Step 5: For technical reason, nband should be at least equal to the
number of occupied bands. But, nband (like RKmax) is a convergence
parameter that needs to be tested.

Step 6: In case.in1(c), increase EMAX to 10 (or the number of bands if
you are using MPI with ELPA).

Step 8: As explained in the user's guide, you need to use the script
run_bandplothf_lapw for band structure with HF/hybrid methods.

FT

On Friday 2019-08-02 19:43, AJAY SINGH VERMA wrote:

>Date: Fri, 2 Aug 2019 19:43:19
>From: AJAY SINGH VERMA <ajay_phy at hotmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien zeus <wien at zeus.theochem.tuwien.ac.at>,
>    "wien-request at zeus.theochem.tuwien.ac.at"
>    <wien-request at zeus.theochem.tuwien.ac.at>
>Subject: [Wien] Problem in band structure plot using hf potential.
>
>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
>
>
>
>
>