Re: [Wien] Error in IRelast initialization for tetragonal structure | too many arguments

Thanking you very much sir for your kind help and suggestions. I got it. Dr. KISHOR KUMAR/डॉ. किशोर कुमार Department of Physics/भौतिक विज्ञान विभाग From: Wien on behalf of Peter Blaha Sent: Tuesday, May 7, 2024 5:24 PM To: wien@zeus.theochem.tuwien.ac.at Subje

Re: [Wien] Is there any format for putting the plasma frequencies? x kram failing despite running joint with switch 4 after 6.

You need 2 Gammas for 2 Drude terms Am 07.05.2024 um 21:13 schrieb Pranjal Nandi: Dear All, Version 23.2. Using init_lapw -sp -prec 1 For adding the intraband contributions in the optic package. I am running x joint with switch 6 and then noting the plasma frequency. Then I am again running

[Wien] Is there any format for putting the plasma frequencies? x kram failing despite running joint with switch 4 after 6.

Dear All, Version 23.2. Using init_lapw -sp -prec 1 For adding the intraband contributions in the optic package. I am running x joint with switch 6 and then noting the plasma frequency. Then I am again running it with switch 4. Then I am adding the plasma frequencies xx and zz in the .inkram f

Re: [Wien] Non convergence of LiNiO2

4. Wrong magnetic order --- Professor Laurence Marks (Laurie) www.numis.northwestern.edu https://scholar.google.com/citations?user=zmHhI9gJ&hl=en "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi On Tue, May 7, 2024, 20:27 shamik

Re: [Wien] Unable to obtain plasma frequency despite GAP =0.

Dear Community, My apologies, I should have added the part that I am getting plasma frequency only in the spin down. In Spin up there is 0 plasma frequency. Till date, all the spin polarized calculations have given me plasma frequency in both the spins. Hence I wonder, if this can be possible

[Wien] Unable to obtain plasma frequency despite GAP =0.

Dear Community, Version 23.2 I am doing calculations with init_lapw prec 1 - sp and kgen 1000. In the SCF file I clearly see GAP = 0 (I have shared a part of scf below). Hence, I expect to get a plasma frequency if I change the switch to 6 and run x joint. However, I am not getting any plasma

Re: [Wien] Non convergence of LiNiO2

I have used rev-vdW-DF2 as nlvdw Exc On Tue, 7 May 2024 at 17:57, shamik chakrabarti wrote: > Dear Wien2k users, > > I am trying to simulate LiNiO2. I have achieved > volume optimization & c/a optimization so far, however not able to achieve > the coordinate convergence by u

[Wien] Non convergence of LiNiO2

Dear Wien2k users, I am trying to simulate LiNiO2. I have achieved volume optimization & c/a optimization so far, however not able to achieve the coordinate convergence by using, runsp_lapw -orb -fc 1.0 -ec 0.0001 -cc 0.0001 -min. I can list the possible causes of non converge

Re: [Wien] Error in IRelast initialization for tetragonal structure | too many arguments

Never used IRelast myself. Anyway, the fix is simple: In set_elast_lapw change set sym=`sgroup -wi $file.struct | grep "Bravais"|cut -c18-18` to set sym=`sgroup -wi $file.struct | grep "Bravais lattice:"|cut -c18-18` Apparently it was not considered that sgroup might give also a message that

[Wien] Error in IRelast initialization for tetragonal structure | too many arguments

Dear Developer and user, So far, I did not get any answer for error in initialization of IRelast using {set_elast_lapw} script. Structure is tetragonal {87_I4/m }. In my previous mail, I already sent structure file. error was {at the end of set_elast_lapw script} --