It appears I did a mistake while initializing the run, sorry for not confirming the error before sending my post.
I tried it again and it went went. Thank you very much for your care Tran. O A Yassin Sent from Outlook<http://aka.ms/weboutlook> ________________________________ From: Wien <[email protected]> on behalf of [email protected] <[email protected]> Sent: Thursday, May 4, 2017 4:32:49 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Non-spin polarized and spin polarized SOC for Gold What is the error message when mBJ+soc crashes? On Thursday 2017-05-04 15:30, Osama Yassin wrote: >Date: Thu, 4 May 2017 15:30:01 >From: Osama Yassin <[email protected]> >Reply-To: A Mailing list for WIEN2k users <[email protected]> >To: A Mailing list for WIEN2k users <[email protected]> >Subject: Re: [Wien] Non-spin polarized and spin polarized SOC for Gold > > >Thank you for your care. > > >I shall remain waiting the corrections. > > >Another query: > > >I saw some posts in which colleagues say they could do mBJ+soc calculations >e.g. > >http://www.mail-archive.com/[email protected]/msg12500.html > > >When I tried mBJ+soc Lapw0/lapw1 crash on the 2nd iteration in ver 16.1 but >continue on ver 14.2. Can you check this different >behavoiur between ver 14.2 and ver 16.1. > > >I know mBJ is meant for correcting the band gap of semiconductors (it is a >potential and not an exchange functional) , but I was eager >to test mBJ+soc. > > >May you please have a look on this issue too. > > >Osama > >Sent from Outlook > > >________________________________________________________________________________________________________________________________________ >From: Wien <[email protected]> on behalf of Peter Blaha ><[email protected]> >Sent: Thursday, May 4, 2017 4:10 PM >To: A Mailing list for WIEN2k users >Subject: Re: [Wien] Non-spin ploarized and spin polarized SOC for Gold >I can confirm the problem. > >It comes from our change of the weight files and there is a factor of >two missing in joint, as joint "does not know" that it comes from a SO >calculation. > >We will fix this and I let you know when it is ready. > >On 05/04/2017 08:14 AM, Osama Yassin wrote: >> Dear Prof Blaha >> >> Guten Morgen >> >> >> Thank you for your reply. Before I answer your questions I have just >> went back to Wien2k 14.2 and run non-spin polarized OPTIC+SOC. It gave >> me what I expect. I followed the same procedure as I did with Wien2k 16.1. >> >> >> Now I have doubt about how Wien2k 16.1 deals with non-spin polarized >> "optic"+soc calculation. It may be related to how joint behaves or >> something else!!. >> >> >> May you please test what I said. >> >> >> Below I answer your questions*:* >> >> ------------------------------------------------------------------------ >> >> >> I'd expect that a spin-polarized Au calculation converges to a zero >> moment solution, which should be identical to the non-spinpolarized one. >> >> Do the spin-polarized+so and non-spinpolarized+so calculations give the >> same DOS ?? >> >> My answer: >> >> I did not do DOS calculations because my intention is to reproduce the >> dielectric function of gold. I will check it. >> >> Did you allow for symmetry break in the spin-polarized SO calculation ?. >> >> Yes I did. >> >> What are the results for spin-polarized and non-spinpolarized >> calculations without SO ??. >> >> Both work well and gave me the value of the plasma frequency within the >> expected range for the case without soc. >> >> Best regards,, >> >> Am 03.05.2017 um 19:57 schrieb Osama Yassin: >>> Dear colleagues >>> >>> >>> With reference to my earlier post, which was concerned with the optical >>> properties of gold with spin-orbit coupling, I have a query that I hope >>> to find an answer for it. >>> >>> >>> To calculate the dielectric properties of Gold (Au) I used spin >>> polarized calculation and everything went fine. However, the non-spin >>> polarized calculation did not give the same results as that of the spin >>> polarized one. The later gives the expected values for the plasma >>> frequency ~ 8.7 eV. >>> >>> >>> My query what is wrong with the non-spin polarized Spin-orbit >>> calculations when following the steps: >>> >>> >>> 1. Generate the struct file with lattice constant 4.1011A (optimized) >>> and space group No. 225 . >>> >>> >>> 2- Set the Kmax to 9 and Gmax to 16. >>> >>> >>> 3- Make dense k-mesh (31x31x31). >>> >>> 4- Initialize the spin orbit calculation and set Emax to 4.5 ry. >>> >>> >>> 5- The inso is : >>> >>> WFFIL >>> 4 0 0 llmax,ipr,kpot >>> -10 1.5 Emin, Emax >>> 0 0 1 h,k,l (direction of magnetization) >>> 0 number of atoms with RLO >>> 0 0 number of atoms without SO, atomnumbers >>> >>> >>> Then the scf converged successfully. >>> >>> >>> 6- When executing the OPTIC the following steps are followed >>> >>> >>> 99999 1 number of k-points, first k-point >>> -5.0 3.0 9999 Emin, Emax for matrix elements, NBvalMAX >>> 1 number of choices (columns in *outmat): 2: hex or >> tetrag. case >>> 3 Re zz >>> OFF ON/OFF writes MME to unit 4 >>> >>> >>> and >>> >>> >>> 1 9999 9999 : LOWER,UPPER and (optional) UPPER-VAL >>> BANDINDEX >>> 0.0000 0.00100 4.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd >>> eV : output units eV / ryd / cm-1 >>> 6 : SWITCH >>> 1 : NUMBER OF COLUMNS >>> 0.02 0.1 0.3 : BROADENING (FOR DRUDE MODEL - switch >> 6,7 - >>> ONLY) >>> >>> then the switch set to 4. >>> >>> >>> The results of the plasma frequency is 12.25 ev. >>> >>> >>> Look forward to hearing from you... >>> >>> >>> Yassin >>> >>> >>> >>> Sent from Outlook <http://aka.ms/weboutlook> >> Check out Outlook.com – free, personal email from Microsoft. >> <http://aka.ms/weboutlook> >> aka.ms >> Take your email anywhere you go when you add your free, personal, >> Outlook.com webmail to your Android, iPhone, or Windows mobile devices. >> Send and receive messages with mobile mail from Outlook.com >> >> >>> >>> >>> _______________________________________________ >>> Wien mailing list >>> [email protected] >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> Wien -- A Mailing list for WIEN2k users >> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> zeus.theochem.tuwien.ac.at >> A Mailing list for WIEN2k users. Please post questions, suggestions or >> comments about WIEN2k ONLY in this list. Please follow the following >> "Nettiquette" (depending ... >> >> >>> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/[email protected]/index.html >> wien - The Mail Archive >> <http://www.mail-archive.com/[email protected]/index.html> >> www.mail-archive.com<http://www.mail-archive.com> >> Messages by Thread [Wien] How to know the user id & password for >> graphical interface of wien2k shamik chakrabarti. Re: [Wien] How to know >> the user id & password for ... >> >> >>> >> >> -- >> -------------------------------------------------------------------------- >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 >> Email: [email protected] WIEN2k: http://www.wien2k.at >> WWW: >> http://www.imc.tuwien.ac.at/tc_blaha------------------------------------------------------------------------- >> >> IMC : Prof. Dr. P. Blaha: Computational Materials Science - Home of >> WIEN2k >> <http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------> >> www.imc.tuwien.ac.at<http://www.imc.tuwien.ac.at> >> Homepage of Institute of Materials Chemistry >> >> >> >> _______________________________________________ >> Wien mailing list >> [email protected] >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> Wien -- A Mailing list for WIEN2k users >> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> zeus.theochem.tuwien.ac.at >> A Mailing list for WIEN2k users. Please post questions, suggestions or >> comments about WIEN2k ONLY in this list. Please follow the following >> "Nettiquette" (depending ... >> >> >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/[email protected]/index.html >> wien - The Mail Archive >> <http://www.mail-archive.com/[email protected]/index.html> >> www.mail-archive.com<http://www.mail-archive.com> >> Messages by Thread [Wien] How to know the user id & password for >> graphical interface of wien2k shamik chakrabarti. Re: [Wien] How to know >> the user id & password for ... >> >> >> >> >> _______________________________________________ >> 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 >> > >-- > > P.Blaha >-------------------------------------------------------------------------- >Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 >Email: [email protected] WIEN2k: http://www.wien2k.at >WWW: http://www.imc.tuwien.ac.at/TC_Blaha >-------------------------------------------------------------------------- >_______________________________________________ >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 > >
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