Re: [Wien] problems with convergence of SCF for AFM HoPtBi

Dear Xavier, I am trying to do DFT+SOC and DFT+SOC+U. Thank you very much for your great suggestions. Best, Wang On Wed, Oct 31, 2018 at 4:35 PM Kefeng wang wrote: > Dear all, > > I am using wien17.1 to perform the DFT calculations for HoPtBi. For the > Non-magnetic case, the

Re: [Wien] problems with convergence of SCF for AFM HoPtBi

.)= 0.5752780477 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5745195356 :FER : F E R M I - ENERGY(TETRAH.M.)= 0.5745195356 Best, Wang On Wed, Oct 31, 2018 at 4:35 PM Kefeng wang wrote: > Dear all, > > I am using wien17.1 to perform the DFT calculations for HoPtBi. For the > Non-m

Re: [Wien] problems with convergence of SCF for AFM HoPtBi

: ** TOTAL ENERGY IN Ry = -210627.57002210 Wang On Wed, Oct 31, 2018 at 4:35 PM Kefeng wang wrote: > Dear all, > > I am using wien17.1 to perform the DFT calculations for HoPtBi. For the > Non-magnetic case, the convergence for the SCF calculation has been > achieved using 8000

Re: [Wien] problems with convergence of SCF for AFM HoPtBi

. Best, Wang On Wed, Oct 31, 2018 at 4:35 PM Kefeng wang wrote: > Dear all, > > I am using wien17.1 to perform the DFT calculations for HoPtBi. For the > Non-magnetic case, the convergence for the SCF calculation has been > achieved using 8000 k points while f

[Wien] problems with convergence of SCF for AFM HoPtBi

Dear all, I am using wien17.1 to perform the DFT calculations for HoPtBi. For the Non-magnetic case, the convergence for the SCF calculation has been achieved using 8000 k points while for the AFM case, it is not convergent at all using 4096 k points after 100 iterations. The charge and energy

Re: [Wien] the difference of the total energy is about 10 eV using wien16.1 and wien17.1

. Best, K. Wang On Thu, Apr 26, 2018 at 9:58 AM, Kefeng wang <wangk...@gmail.com> wrote: > Dear Prof. Blaha, > > Yes. I know the difference of 10 eV is unbelievable. I used the same > struct file, k list, and coupling U. All the input files are the same. Only > the differ

Re: [Wien] the difference of the total energy is about 10 eV using wien16.1 and wien17.1

are -29236.12116430 and -29236.11468282. So I felt very confused. What's wrong with the case using wien16.1? Thank you very much! Best, Limin On Thu, Apr 26, 2018 at 9:45 AM, Kefeng wang <wangk...@gmail.com> wrote: > Dear Dr. Tran, > > Thanks a lot for your reply. > >

Re: [Wien] the difference of the total energy is about 10 eV using wien16.1 and wien17.1

Dear Dr. Tran, Thanks a lot for your reply. The magnetic moments for two calculations are also different. the one for wien16.1 is 0.32uB/Fe and the one for wien17.1 is 0.39uB/Fe. Best, K. Wang On Wed, Apr 25, 2018 at 12:05 PM, Kefeng wang <wangk...@gmail.com> wrote: > Dear all, >

[Wien] the difference of the total energy is about 10 eV using wien16.1 and wien17.1

Dear all, I am using Wien16.1 and Wien17.1 to perform the FM+U calculations for CoAs. It turns out that the difference of the total energy is about 10 eV. In both calculations, I used the same struct file as following: CoAs P LATTICE,NONEQUIV.ATOMS: 2 62 Pnma MODE OF CALC=RELA unit=ang

Re: [Wien] Is it a SPAGHETTI bug?

Dear Prof. Blaha, Thanks a lot for your reply. Yes, It is the same in ps file. I feel very confused. Best, K. Wang On Fri, May 12, 2017 at 4:59 PM, Kefeng wang <wangk...@gmail.com> wrote: > Dear all, > > I am using wien 16.1 to perform the DFT calculations for RhSb3. For the >

[Wien] Is it a SPAGHETTI bug?

Dear all, I am using wien 16.1 to perform the DFT calculations for RhSb3. For the scf calculations, I used 3000 k points and everything goes well. However, when I plotted band structure using spaghetti, the position of the vertical line corresponding to the high symmetry k points is wrong when I

Re: [Wien] wien2wannier with SOC in WIEN2k 16.1

Dear Elias, Thanks a lot for your help and explanation. With the new script write_inwf_lapw, everything works fine now. > 1. Then I run *prepare_w2wdir WANN, but this command cannot > recognize Case.spaghettiup_ene and Case.Spaghettidn_ene file, > instead it shows "cannot find

[Wien] wien2wannier with SOC in WIEN2k 16.1

annels or somehow I am stupid? Also, I found a recipe for SOC case without spin polarization, but it seems outdated. What should I do with this new version for the SOC case without spin polarization? Thanks a lot for your help in advance. Best Kefeng Wang __

[Wien] Wien2k 16 siteconfig_lapw error

t;cut: fields and positions are numbered from 1" and stop there. If I force to quite the siteconfig_lapw and run it again, it gave nothing but that message again. Did anybody meet this and could help me out? Thanks. Best Kefeng Wang ___ Wien ma

[Wien] irrep error for symmorphic space group

rror? Thanks a lot for your effort in advance. Best Kefeng Wang ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] parity analysis of bands

elp me out of this? Thanks in advance. Kefeng Wang University of Maryland ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archiv

[Wien] [wien2wannier] wplot error

Dear All, I tried to follow the SrVO3 example in wien2wannier 1.0 beta2 and Wannier90 1.2. Everything went well until the command 'x wplot -wf -m failed. The error message is forrtl: severe (59): list-directed I/O syntax error, unit -5, file Internal List-Directed Read. Before that, I