How to use this script? should I copy this script in some folder (which folder?) in the parent directory of wien2k & recompile...I am using wien2k 19.1
On Sun, 28 Nov 2021 at 15:43, Tran, Fabien <[email protected]> wrote: > That means that this option for run_kgenhf_lapw was not yet available for > the WIEN2k release you are using. I attached the updated run_kgenhf_lapw > script. > > For the DOS, you need to figure out if you really need a better k-mesh. If > yes, then search for information about how to choose a proper one. > > > ________________________________________ > From: Wien <[email protected]> on behalf of shamik > chakrabarti <[email protected]> > Sent: Sunday, November 28, 2021 10:57 AM > To: A Mailing list for WIEN2k users > Subject: [Wien] Continuing confusion in dos... > > Dear Dr. Tran, > > I have tried with the command " run_kgenhf_lapw > -newklist" in terminal...however, it says that the option .-newklist does > not exist. > > Hence, I have done the followings > (1) Init_hf_lapw > (2) Did not change anything in case.inhf > (3) I have put nx=2, ny=2, nz=1 & for the reduced klist, again nx=2, ny=2, > nz=1 > (4) Eventually run " run(sp) lapw -hf -redklist -i 1 > Is it correct? > > looking forward to your reply. > > with regards, > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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