To easily get the gap, from a terminal do "head -20 case.scf2" if non-sp, similarly case.scf2up/dn. Then calculate it from the highest occupied/lowest unoccupied.
_____ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Wed, Oct 14, 2020, 07:23 Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > > If I understand correctly, I need to initialize the bulk case and use > > its case.grr file for the surface calculation and remove case.in0_grr > > file from the surface calculation. > Yes. But not only "initialize, but also run it to scf with mBJ. > > > > With TEMP(S), I can not get the band gap value with the grep command on > > the terminal. Is there any workaround for this? > > Calculate it yourself. You have the "band-ranges" and occupations in the > scf file. It should be easy to form the difference. (Anyway, the printed > gap is only ok if the k-point (eg. Gamma) where the gap is minimal is > also in your klist. > > > > > Is there any tentative date for the new release of the Wien2k version? > > No. > > > > > > > Thank you > > Fatima > > > > > > On Wed, Oct 14, 2020 at 7:03 PM Peter Blaha > > <pbl...@theochem.tuwien.ac.at <mailto:pbl...@theochem.tuwien.ac.at>> > wrote: > > > > Actually, for a 2D system one should NEVER use TETRA, but always > > TEMP/TEMPS. (For systems with a band gap it does not really matter) > > > > mBJ: You should NOT use normal mBJ for surfaces. mBJ uses an average > > over the unit cell and this is meaningless for a system with vacuum. > > > > Instead you should use the case.grr file for a corresponding bulk > > calculation and remove case.in0_grr from the surface calculation. > > > > PS: In the next release a "local-mBJ" will be available, which can be > > applied also to surfaces. > > > > On 10/14/20 9:38 AM, fatima DFT wrote: > > > Dear Wien2k Users, > > > I am running a 2D case (vacuum in c -direction) with Wien2k 19.1 > > version. > > > The case is relaxed with optB-88-vdw. PBE case was okay but for > > mBJ the > > > ground state energy is oscillating and the band gap is also > > > overestimating by twice. > > > After going through, I found that I should use "TEMPS 0.018" [1]. > > > > > > I have two questions now: > > > Can I use the scf case of PBE (finished with TETRA) and update > TEMPS > > > 0.018 in case.in2c for mBJ or I need to do a fresh calculation > > starting > > > from PBE? > > > > > > Or should I use PRATT for the first few cycles and then update > > TETRA/TEMPS? > > > > > > > > > [1] > > > > > > https://urldefense.com/v3/__https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09993.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!CJsF6WfGG0FlQchlYtUfI3XS3lHqYMY_Rkevd9UNKiHJcMLbWQ7mTZGgf5_3uVhqc05gcg$ > > > > > > Thank you > > > Fatima > > > > > > _______________________________________________ > > > Wien mailing list > > > Wien@zeus.theochem.tuwien.ac.at > > <mailto:Wien@zeus.theochem.tuwien.ac.at> > > > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!CJsF6WfGG0FlQchlYtUfI3XS3lHqYMY_Rkevd9UNKiHJcMLbWQ7mTZGgf5_3uVjwghvaGw$ > > > SEARCH the MAILING-LIST at: > > > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!CJsF6WfGG0FlQchlYtUfI3XS3lHqYMY_Rkevd9UNKiHJcMLbWQ7mTZGgf5_3uVi2h9IuDg$ > > > > > > > -- > > > > 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 > > <mailto:bl...@theochem.tuwien.ac.at> WIEN2k: > https://urldefense.com/v3/__http://www.wien2k.at__;!!Dq0X2DkFhyF93HkjWTBQKhk!CJsF6WfGG0FlQchlYtUfI3XS3lHqYMY_Rkevd9UNKiHJcMLbWQ7mTZGgf5_3uVhEDMGGew$ > > WWW: > https://urldefense.com/v3/__http://www.imc.tuwien.ac.at/TC_Blaha__;!!Dq0X2DkFhyF93HkjWTBQKhk!CJsF6WfGG0FlQchlYtUfI3XS3lHqYMY_Rkevd9UNKiHJcMLbWQ7mTZGgf5_3uVhqFptZYg$ > > > -------------------------------------------------------------------------- > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at <mailto: > Wien@zeus.theochem.tuwien.ac.at> > > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!CJsF6WfGG0FlQchlYtUfI3XS3lHqYMY_Rkevd9UNKiHJcMLbWQ7mTZGgf5_3uVjwghvaGw$ > > SEARCH the MAILING-LIST at: > > > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!CJsF6WfGG0FlQchlYtUfI3XS3lHqYMY_Rkevd9UNKiHJcMLbWQ7mTZGgf5_3uVi2h9IuDg$ > > > > > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!CJsF6WfGG0FlQchlYtUfI3XS3lHqYMY_Rkevd9UNKiHJcMLbWQ7mTZGgf5_3uVjwghvaGw$ > > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!CJsF6WfGG0FlQchlYtUfI3XS3lHqYMY_Rkevd9UNKiHJcMLbWQ7mTZGgf5_3uVi2h9IuDg$ > > > > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. 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