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 > >
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