Inlined, please think: On Feb 8, 2018 7:08 AM, "Dr. K. C. Bhamu" <kcbham...@gmail.com> wrote:
Dear Prof. Marks, I believe I am having to understand about the mentioned points: 1) Why is your number for the band gap "wrong", whereas what someone else calculated with HSE is "right"? Ans: Maybe you want to ask me why the band gap from my calculations should be fine instead of HSE. If so, then I shall mention that hybrid calculations are already a well know approach to predict the band gap of inorganic systems. Does that mean HSE is right? 2) What is the purpose of optimizing internal and cell parameters? Ans: To get the minimum forces on the system and by doing total optimization the system would be in the most stable ground state and can give accurate properties if the most suitable approach is applied!! Why? 3) Are the cell and internal parameters of PBEsol the same as what they should be with mBJ? What does "should be" mean here? Ans: Yes, structure file is same for PBESol and mBJ. According to me you wanted to ask me whether I have applied any changes in mBJ calculation, like relaxation (which is not possible and I did not apply). I just did PBESol scf >> save_lapw case_scf>>> one scf cycle>> save_lapw mbjx_grr >>> spacified the mBJ approach and finally mBJ scf. Why should a PBEsol refined structure be optimal for mBJ? regards Bhamu On Feb 8, 2018 3:41 AM, "Dr. K. C. Bhamu" <kcbham...@gmail.com> wrote: No, I said the calculated gal is ~0.3eV less then the reported gap: HSE. I tested this on more than 10 systems and in each case obsessed this band gap discrepancy. Regards Bhamu On Feb 8, 2018 3:05 PM, <t...@theochem.tuwien.ac.at> wrote: > A band gap of 0.3 eV is very small and a change of lattice constant may > be enough to close the band gap. > > On Thursday 2018-02-08 10:30, Dr. K. C. Bhamu wrote: > > Date: Thu, 8 Feb 2018 10:30:29 >> From: Dr. K. C. Bhamu <kcbham...@gmail.com> >> Reply-To: A Mailing list for WIEN2k users <w...@zeus.theochem.tuwien.ac. >> at> >> To: A Mailing list for WIEN2k users <Wien@zeus.theochem.tuwien.ac.at> >> Subject: Re: [Wien] a note on lattice parameter optimization >> >> Yes, I used PBESol followed by mBJ. >> >> On Feb 8, 2018 2:28 PM, <t...@theochem.tuwien.ac.at> wrote: >> Hi, >> >> Did you use mBJ to calculate the band gap in both procedures? >> >> FT >> >> On Thursday 2018-02-08 09:35, Dr. K. C. Bhamu wrote: >> >> Date: Thu, 8 Feb 2018 09:35:08 >> From: Dr. K. C. Bhamu <kcbham...@gmail.com> >> Reply-To: A Mailing list for WIEN2k users < >> wien@zeus.theochem.tuwien.ac.at> >> To: A Mailing list for WIEN2k users < >> Wien@zeus.theochem.tuwien.ac.at> >> Subject: [Wien] a note on lattice parameter optimization >> >> Hello, >> >> Using experimental lattice parameters(a Ang), I optimized the >> structure with two options. >> >> 1. Directly optimized the structure without min_lapw ... and >> the optimized lattice parameters are in the vicinity of Exp a (~0.01 Ang >> accuracy) and the calculated band gap (from mBJ2) is in agreement with >> reported value ~0.3 eV less. >> >> 2. First relaxed the structure and then optimized this relaxed >> structure (without min_lapw ....). In this case the optimized lattice >> parameters are reduced by ~0.05 Ang and the band gap vanished or largely >> reduced. >> >> >> Why is the second way of doing band structure not working? >> >> I tested it on many systems. In some case system became metal >> and in some cases band gap largely reduced when I used the fully relaxed >> structure for optimization. >> >> >> Thanks, >> >> >> Bhamu >> >> >> >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=jl0lHi-CtjMpp__lsTB6ZTdAJ0Xy47bf44CPXSBt7QE&s=xezPeLzVIzkyNQZdVyrkfiQm7d4wtaXeocIv-y-KdUY&e=> >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi >> e...@zeus.theochem.tuwien.ac.at/index.html >> <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=jl0lHi-CtjMpp__lsTB6ZTdAJ0Xy47bf44CPXSBt7QE&s=1EhCR6okBj_tGDzqdgSAxNSZftNyujAJxvs8z3T7sq4&e=> >> >> >> > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=jl0lHi-CtjMpp__lsTB6ZTdAJ0Xy47bf44CPXSBt7QE&s=xezPeLzVIzkyNQZdVyrkfiQm7d4wtaXeocIv-y-KdUY&e=> > SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi > e...@zeus.theochem.tuwien.ac.at/index.html > <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=jl0lHi-CtjMpp__lsTB6ZTdAJ0Xy47bf44CPXSBt7QE&s=1EhCR6okBj_tGDzqdgSAxNSZftNyujAJxvs8z3T7sq4&e=> > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > <https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=aQoRvD9xu6e3OubdKBDmPnflUbmo41M7nwDfegZLBrg&s=1Y5DBgtCcLyu85SWwEL5PbwOT8-nRgYp67SVCwRNdgk&e=> > SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi > e...@zeus.theochem.tuwien.ac.at/index.html > <https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwMFaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=aQoRvD9xu6e3OubdKBDmPnflUbmo41M7nwDfegZLBrg&s=CQF8_t9GbaY-SgmuduDNbdIs1KsKQPhsf3uKTaKSE_Y&e=> > >
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