Dear Prof. Blaha, Thank you very much for the fix, now it seems to be working fine.
Best regards, Marcelo > On 24 Jan 2018, at 17:21, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > > Yes, you are right, mBJ works with charged cells. > > Here is the proposed fix for charged cells and hybrid-DFT: > > In lapw0.F search for: > > if(supn.ne.0.d0) write(6,*) ' CHARGED CELL with ',supn > > and replace this line by: > > if(supn.ne.0.d0) then > if(GRR_SWITCH .eqv. .true.) then > supn=0.d0 > write(6,*) 'CHARGED CELL switched off for a -grr calculation' > else > write(6,*) ' CHARGED CELL with ',supn > endif > endif > > Regards > > On 01/24/2018 09:41 AM, Marcelo Barbosa wrote: >> That’s great news, thank you very much! >> However, you also mentioned mBJ but isn’t it possible to use mBJ for charged >> cells at the moment? >> I previously used it to improve the density of states and band structure >> after doing structural relaxation with PBE for charged cells and the >> simulation runs without errors and the results seem to be good. >> Should I be more careful about them (or, even worse, not trust them)? >> Best regards, >> Marcelo >> >>> On 24 Jan 2018, at 16:35, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: >>> >>> We are working on this and probably I can send a fix very soon. >>> >>> The decomposition of E-tot into kinetic, coulomb and xc Energy (switch KXC) >>> will still not be possible, but we can enable charged cells for hybrids or >>> mBJ calculations. >>> >>> Regards >>> >>> On 01/24/2018 04:27 AM, Marcelo Barbosa wrote: >>>> Dear Gavin, >>>> Thank you very much for your answer. >>>> Since hybrid functional calculations for charged cells is still not >>>> possible, do you think that a plausible approach to compare the EFG of >>>> different charged states using hybrid functionals could be done by >>>> calculating the variation in each EFG orbital component from PBE to hybrid >>>> and then consider that a similar variation in each component could be >>>> expected for the charged state, therefore enabling an estimation of the >>>> EFG for the charged state? >>>> Best regards, >>>> Marcelo >>>>> On 12 Jan 2018, at 10:23, Gavin Abo <gs...@crimson.ua.edu >>>>> <mailto:gs...@crimson.ua.edu>> wrote: >>>>> >>>>> In SRC_lapw0/inputpars.F, it looks like SWITCH3 corresponds with putting >>>>> either KXC or screened exchange-correlation energy and no >>>>> exchange-correlation potential (e.g., EX_SPBE VX_SPBE VX_NONE VC_NONE) in >>>>> case.in0_grr. >>>>> >>>>> The message "Charged cell and SWITCH3 not possible", and "Charged cells >>>>> AND E-tot decomposition not possible" message that you likely also have >>>>> in case.output0_grr, seems to be the same as the post at the link you >>>>> provided. So yes, it seems that hybrid functional calculations for >>>>> charged cells is still not possible. >>>>> >>>>> On 1/11/2018 12:08 AM, Marcelo Barbosa wrote: >>>>>> Dear Sirs, >>>>>> >>>>>> I’m trying to calculate a charged cell using hybrid functionals but the >>>>>> following error shows up: >>>>>> >>>>>> "Charged cell and SWITCH3 not possible” >>>>>> >>>>>> Looking at the mailing list archive, I only found this link from 2013 >>>>>> about this subject >>>>>> (https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09546.html) >>>>>> but I’m not sure if the problem is related since I don’t know what >>>>>> SWITCH3 corresponds to. >>>>>> Is it still not possible to use hybrid functionals for charged cells? >>>>>> >>>>>> Thank you for your help. >>>>>> >>>>>> Best regards, >>>>>> Marcelo >>>>> _______________________________________________ >>>>> Wien mailing list >>>>> Wien@zeus.theochem.tuwien.ac.at <mailto: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 >>> >>> -- >>> >>> P.Blaha >>> -------------------------------------------------------------------------- >>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 >>> Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at >>> WWW: http://www.imc.tuwien.ac.at/TC_Blaha >>> -------------------------------------------------------------------------- >>> _______________________________________________ >>> 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 > > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/TC_Blaha > -------------------------------------------------------------------------- > _______________________________________________ > 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
