Dear Tran Yes . I ran it again and achieved the same results with the two different case.in0_grr .
(sorry for my delay ) Thanks a lot. Shima M.Pourrad On Sat, Dec 19, 2015 at 11:28 AM, <t...@theochem.tuwien.ac.at> wrote: > I don' fully understand you explanantions. Finally, are the results > with the two different case.in0_grr the same? > > > On Sat, 19 Dec 2015, shima pourrad wrote: > > >> 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, <t...@theochem.tuwien.ac.at> 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, <t...@theochem.tuwien.ac.at> >> 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, < >> t...@theochem.tuwien.ac.at> 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 >> 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 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 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 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 > >
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