Re: [Wien] mBJ calculation for semimetallic system

Ah ok. Indeed, no SOC was used. I will try with SOC. From: Wien on behalf of Rubel, Oleg Sent: Friday, July 17, 2020 11:21 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] mBJ calculation for semimetallic system Hi Fabien. The paper (http

Re: [Wien] mBJ calculation for semimetallic system

behalf of Rubel, Oleg Sent: Friday, July 17, 2020 10:43 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] mBJ calculation for semimetallic system Hi Myung-Chul, in addition to Fabien's comments, I had a very positive experience with TB-mBJ also for semimetals. For instance, (HgCd)Te

Re: [Wien] mBJ calculation for semimetallic system

: Friday, July 17, 2020 10:43 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] mBJ calculation for semimetallic system Hi Myung-Chul, in addition to Fabien's comments, I had a very positive experience with TB-mBJ also for semimetals. For instance, (HgCd)Te alloy has a negative band g

Re: [Wien] mBJ calculation for semimetallic system

5-525-9140, ext. 24094 Web: http://olegrubel.mcmaster From: Wien on behalf of Tran, Fabien Sent: Thursday, July 16, 2020 03:36 To: A Mailing list for WIEN2k users Subject: Re: [Wien] mBJ calculation for semimetallic system Hi, mBJ was proposed fo

Re: [Wien] mBJ calculation for semimetallic system

for systems which are similar to the ones you want to study. F. Tran From: Wien on behalf of Aaron Jung Sent: Thursday, July 16, 2020 8:15 AM To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] mBJ calculation for semimetallic system   Dear users and developers, Hello, I performed the mBJ

[Wien] mBJ calculation for semimetallic system

Dear users and developers, Hello, I performed the mBJ calculation in a semimetallic system, but it has a tiny gap already. As considering SOC, the system becomes a semiconducting state. I have two questions. First, to investigate the Z2 indices on bulk system, I conduct the eigen parity for eac

Re: [Wien] mBJ calculation stops after 2 cycles

: Thu Feb 06 11:11:01 CET 2014 > To: A Mailing list for WIEN2k users > Subject: Re: [Wien] mBJ calculation stops after 2 cycles > > > On 06.02.2014 13:36, Pascal BOULET wrote: > > I forgot to mention that I tried twice the calculation and I got the same > > result. So,

Re: [Wien] mBJ calculation stops after 2 cycles

On 06.02.2014 13:36, Pascal BOULET wrote: I forgot to mention that I tried twice the calculation and I got the same result. So, it does not seem to be an accidental failure. 1) >> If repeats, make in terminal: >> x lcore >> and see the results. ??? -rw-r--r-- 1 paboulet pmc6881 2.4K 2014-02-

Re: [Wien] mBJ calculation stops after 2 cycles

Hi, Yes, I have just checked this out. Pascal > > From: > Sent: Thu Feb 06 10:48:13 CET 2014 > To: A Mailing list for WIEN2k users > Subject: Re: [Wien] mBJ calculation stops after 2 cycles > > > Hi, > > are you sure

Re: [Wien] mBJ calculation stops after 2 cycles

-rw--- 1 paboulet pmc6881 73K 2014-02-05 23:14 MS.rsplcore -rw--- 1 paboulet pmc6881 8.6K 2014-02-05 23:14 MS.outputc -rw--- 1 paboulet pmc6881 160 2014-02-05 23:14 MS.corewf -rw--- 1 paboulet pmc6881 62K 2014-02-05 23:14 MS.clmcor From:

Re: [Wien] mBJ calculation stops after 2 cycles

2014-02-05 23:14 MS.outputc -rw--- 1 paboulet pmc6881 160 2014-02-05 23:14 MS.corewf -rw--- 1 paboulet pmc6881 62K 2014-02-05 23:14 MS.clmcor > > From: Lyudmila Dobysheva > Sent: Thu Feb 06 07:19:02 CET 2014 > To: A Mailing list for WIEN2k

Re: [Wien] mBJ calculation stops after 2 cycles

On 06.02.2014 03:25, pascal boulet wrote: After 2 cycles the job stops when starting the lcore program. The dayfile file reads: error: command wien2k_13/lcore lcore.def failed The lcore.error file is empty. Is there an lcore.def file? What it contains? Make again: run_lapw -p -ec 0.0001 -cc

[Wien] mBJ calculation stops after 2 cycles

Dear all, I am trying to run a mBJ calculation. I have done the initialization steps, then I am submitting the SCF calcultion. After 2 cycles the job stops when starting the lcore program. The dayfile file reads: error: command wien2k_13/lcore lcore.def failed The lcore.error file is empt

[Wien] mBJ calculation freezes for slab calculation

Dear Wien2k users, I'm trying to get mBJ (modified Becke-Johnson) results for a slab calculation. I'm using Wien2k program with version 11. I converged a usual LDA calculation successfully, When I start mBJ loop, after "x lapw0 -grr" succeeds, "x lapw0" freezes. When I track the problem, It seems

[Wien] mBJ calculation

Dear Prof. Gregory I have noticed that the band structure got from ordinary LSDA and mBJ of ZrO2 in monoclinic structure seems exactly the same. And the earlier reported value of band gap of ZrO2 in monoclinic structure with GW did not match at all. I did run lapw1 -band provided in the gui of

[Wien] mBJ calculation

If you are using w2web to calculate and display the band structure: - "plot bandstructure" uses the plot files generated by "x spaghetti" - "x spaghetti" uses the case.energy files generated by "x lapw1 -band" - "x lapw1 -band" uses the charge density generated by the [hopefully converged] SCF cycl

[Wien] mBJ calculation

Dear sir, I exactly dont know where these itteration files shown in the :log file are kept. But the scf files contains some pf the itteration informations. The following is the 17th iteration of my ZrO2 calculation. ? :ITE017: 17. ITERATION NATO :3 INDEPENDENT AND 12 TOTAL ATOMS IN UNITC

[Wien] mBJ calculation

Dear Prof. Blaha, I have run the mBJ for ZrO2 in monoclinic structure as per instructed in the userguide. The plotted bandstructure looks exactly the same as tha of calculated by ordinary LDA. It seems taht I am unable to plot the bandstructure of mBJ calculation. Please hepl me. Yours sincerel

[Wien] mBJ calculation

Hello, Without giving more details, it is very difficult to help you. For instance, you could show us one iteration of the log file (:log). F. Tran On Thu, 5 Jul 2012, Jameson Maibam wrote: > Dear Prof. Blaha, > I have run the mBJ for ZrO2 in monoclinic structure as per instructed in the > use

[Wien] mBJ calculation

You can fined it in your directory with your directory name such as (---.in0). Case means the name of your directory. On 6 June 2012 13:14, Jameson Maibam wrote: > Dear WIEN2k users and developers > > I tried to calculate mBJ potential for band gap. It was told in the manual > to create a case.

[Wien] mBJ calculation

Dear WIEN2k users and developers ? I tried to calculate mBJ potential for band gap. It was told in the manual to create a case.inm_versp nad to copy the cp $WIENROOT/SRC templates/case.inm vresp. I copied the src_templates. Then it was instructed to edit case.in0. But I can't find case.in0 in th

[Wien] mbj calculation

It is not possible to do MBJ calculations with WC06. The only possibility is with LDA (indxc=28), but you can modify the source code (vxclm2.f in SRC_lapw0) to replace LDA energy by WC06 energy for indxc=28. On Sun, 24 Jul 2011, ahmed amine wrote: > > hello > i am trying to do MBJ calculation w

[Wien] mbj calculation

hello i am trying to do MBJ calculation with gga Wu-Cohen 06 what i should put in indxc -- next part -- An HTML attachment was scrubbed... URL: