Dear Tran I ran the calculations with “i 200” to increase the default iterations, but I don’t know why my second calculation leads to different results! I ran it again (with MSR1) and it gave me the same results of the first calculation (with PRATT). Now, there are not any ambiguities for me. I appreciate a lot because of your explanation again.
Sincerely yours. Shima M.Pourrad On Wed, Dec 16, 2015 at 12:26 PM, <[email protected]> wrote: > Hi, > > MSR1 and PRATT (not PRRAT) should obviously lead to the same results > as long as you let the calculations run until they are sufficiently > well converged. By default a calculation stops after 40 iterations > even if the convergence criteria are not reached. Execute run_lapw with > option "-i 100" to increase to 100 for instance. > > Usually, I start with MSR1. If the calculation > does not seem to converge with MSR1 (infinite oscillations or diverge), > I stop the calculation. Then, I restart the calculation with > PRATT with a very small mixing factor like 0.05 and regenerate > case.clmsum with dstart or from previous PBE calculation. > Then, if the calculation seems to converge, I switch back to default > parameters in case.inm to reach convergence a little bit faster. > > F. Tran > > > On Wed, 16 Dec 2015, shima pourrad wrote: > > >> Dear F.Tran >> >> I appreciate a lot because of your explanation. I ran the calculations >> with -ec 0.00001 convergence criteria. But unfortunately I >> found that I made a bad mistake : for the second calculation I forgot to >> change the mixing scheme to PRRAT , and it ran with the >> default mixing scheme which is MSR1. And this mistake causes two >> different results.(When I corrected mixing scheme , both >> calculations gave me the same results ). I apologize because of this >> carelessness. >> >> So I have another question, which of the two mixing schemes gives me >> reliable results? I mean, is it possible my first calculation >> (with PRRAT and mixing factor=0.2) converged to the ghost band?? In user >> guide it was written that: in most cases it is possible >> to switch back to MSR1 after some initial scf-cycles. Can we use MSR1 >> from the first of the calculation? What kind of mixing scheme >> we can use for the mbj calculations? >> >> Thanks a lot. >> >> Shima M.pourrad >> >> >> On Mon, Dec 14, 2015 at 7:39 PM, <[email protected]> wrote: >> For the moment, I suspect that your calculations are not very well >> converged. Did you run the calculations with good energy and charge >> convergence criteria? If not, run the two calculations with >> -ec 0.0001 -cc 0.0001 >> which is fairly good criteria. Then, maybe the two calculations >> give same results. >> >> >> On Mon, 14 Dec 2015, shima pourrad wrote: >> >> >> Hi >> >> Thanks for your prompt answer. >> >> Yes, for the first calculation with “ EX_GRR VX_GRR” I have : >> >> Case.in0 : >> >> TOT XC_MBJ >> (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS) >> >> R2V IFFT (R2V) >> >> 120 120 120 1.00 1 min IFFT-parameters, enhancement >> factor, iprint >> >> >> >> And case.in0_grr : >> >> TOT EX_GRR VX_GRR >> (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS) >> >> R2V IFFT (R2V) >> >> 120 120 120 1.00 1 min IFFT-parameters, enhancement >> factor, iprint >> >> >> >> This calculation give me these results by Analysis : >> >> --- ENE ----------- >> >> in 1 files: >> >> case.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = >> -79386.93188247 >> >> --- FER ----------- >> >> in 1 files: >> >> case.scf::FER : F E R M I - ENERGY(TETRAH.M.)= 0.4117108915 >> >> --- GAP ----------- >> >> in 1 files: >> >> case.scf::GAP : 0.0564 Ry = 0.767 eV (provided you >> have a proper k-mesh) >> >> >> >> For the second calculation with “ EX_GRR EC_NONE VX_GRR >> VC_NONE” I have: >> >> Case.in0 : >> >> TOT XC_MBJ ( >> (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS) >> >> R2V IFFT (R2V) >> >> 120 120 120 1.00 1 min IFFT-parameters, enhancement >> factor, iprint >> >> >> >> And case.in0_grr : >> >> TOT EX_GRR EC_NONE VX_GRR VC_NONE ( >> (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS) >> >> R2V IFFT (R2V) >> >> 120 120 120 1.00 1 min IFFT-parameters, enhancement >> factor, iprint >> >> >> >> >> >> And its results : >> >> --- ENE ----------- >> >> in 1 files: >> >> case.scf::ENE : *WARNING** TOTAL ENERGY IN Ry = >> -79386.93585459 >> >> --- FER ----------- >> >> in 1 files: >> >> case.scf::FER : F E R M I - ENERGY(TETRAH.M.)= 0.4269866858 >> >> --- GAP ----------- >> >> in 1 files: >> >> case.scf::GAP : 0.0423 Ry = 0.575 eV (provided you >> have a proper k-mesh) >> >> >> >> what is your opinion? >> >> Sincerely >> >> Shima M.Pourrad >> >> >> On Mon, Dec 14, 2015 at 6:11 PM, <[email protected]> >> wrote: >> Hi, >> >> "XC_MBJ" in the 1st line of case.in0 indicates that the >> mBJ method >> will be used. For mBJ, it is necessary to have also the >> file case.in0_grr >> such that the average of grad(rho)/rho in the unit cell >> [used for Eq. (3) in PRL 102, 226401 (2009)] is >> calculated. >> >> According to a test that I've just made it does not >> matter which one >> of these two is specified in case.in0_grr: >> "EX_GRR EC_NONE VX_GRR VC_NONE" >> "EX_GRR VX_GRR" >> >> So, I don't understand why you got two different >> results. >> Can you show us the input files case.in0 and >> case.in0_grr >> that you used for the two calculations? >> >> F. Tran >> >> On Mon, 14 Dec 2015, shima pourrad wrote: >> >> >> Dear P.Blaha and F.Tran and Wien2k Users >> >> I am running wien version14.2 .The purpose of my >> calculations is to get accurate gap and band >> structure. Hence I am performing MBJ calculations with the >> parameters special to semiconductors. >> >> I would like to ask how we should edit >> case.in0_grr for a mbj calculation in wien2k14.2 ? >> >> I read the user guide and checked the mailing >> list before, I didn’t find any obvious >> instruction. >> >> In user guide, it was written that: when you >> perform init_mbj_lapw for the second time, some >> steps must do automatically: >> >> * >> edit case.in0 and change the functional to >> option XC_MBJ. (ok this step is done). >> >> * >> cp case.in0 case.in0_grr and choose EX_GRR >> VX_GRR in case.in0_grr. >> >> But this step, when I open the case.in0_grr to >> check that, at first line, it was written that: >> EX_GRR EC_NONE VX_GRR VC_NONE. Is it a correct edition? >> Should I remove “EC_NONE VC_NONE” from the first >> line? >> >> I think “EX_GRR EC_NONE VX_GRR VC_NONE” means >> that correlation energy and potential are >> ignored! But “EX_GRR VX_GRR” alone, means there is a kind of >> correlation energy and potential as a default >> for usual mbj calculation. Did I realize >> correctly?? >> >> You answered the question about the use of the >> PBE instead of LDA for the energy before: >> >> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13395.html >> >> And it is stated that how we must change case.in0 >> . >> >> But there is no instruction for case.in0_grr. >> What should be done for this issue? >> >> (What kind of edition is correct for >> case.in0_grr? “EX_GRR VX_GRR”? Or “ EX_GRR EC_NONE VX_GRR >> VC_NONE”?? I performed both of them for one structure, and >> got very different result: different Gaps, >> different total energies and different >> Fermi-energies!!! ) >> >> Please help me. >> >> Sincerely >> >> Shima M.Pourrad >> >> PhD student of physics in condensed matter >> >> Science and Research Branch >> Islamic Azad University >> >> >> _______________________________________________ >> 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 >> >> >> >> >> _______________________________________________ >> 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 >> >> >> >> > _______________________________________________ > 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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