Thank you Dr Tran. Kind regards Bhamu
------------------------------------------------ Dr. K. C. Bhamu (UGC-Dr. D. S. Kothari Postdoc Fellow) Department of Physics Goa University, Goa-403 206 India Mob. No. +91-9975238952 On Tue, May 24, 2016 at 5:48 PM, <t...@theochem.tuwien.ac.at> wrote: > It's ok since it does not matter at all for the mBJ calculation where > the files lda.* are located. > It's only important to use save_lapw after the LDA calculation > to avoid to mix the LDA and mBJ results in the same scf file. > > > On Tuesday 2016-05-24 14:04, Dr. K. C. Bhamu wrote: > > Date: Tue, 24 May 2016 14:04:28 >> 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: Re: [Wien] A small query >> >> Dear Dr. Tran >> In addition to this query, my mail is just for your confirmation whether I >> did correct or not. >> I optimized atomic positions using lda. Then did "save_lapw -d lda" >> and run mbj as suggested in UG. >> I did not keep lda.scf for mBJ calculation and ran with "run_lapw -p" >> >> Does it correct or should I keep lda.scf in pwd for mBJ? >> >> Kind regards >> Bhamu >> >> >> On Tue, May 24, 2016 at 5:27 PM, <t...@theochem.tuwien.ac.at> wrote: >> This warning concerns the forces which are used for the >> optimization of >> the position of atoms. So, I guess that you are optimizing the >> position >> of atoms, which should not be (and can not be) done with mBJ >> since mBJ >> is only a potential (no associated energy) that should be used >> only for >> band structure. Run a mBJ calculation only at a fixed geometry >> (GGA or experimental, etc.). >> >> F. Tran >> >> On Tuesday 2016-05-24 13:42, Yedu Kondalu wrote: >> >> Date: Tue, 24 May 2016 13:42:57 >> From: Yedu Kondalu <nykond...@gmail.com> >> Reply-To: A Mailing list for WIEN2k users >> <wien@zeus.theochem.tuwien.ac.at> >> To: wien@zeus.theochem.tuwien.ac.at >> Subject: Re: [Wien] Warnings in TB-mBJ calculation >> but not in (LDA/GGA) >> calculation >> >> Dear sir, >> >> Here are the warning in the SCF file while >> running TB-mBJ calculation. >> >> grep -e :WARN *.scf >> >> :WARN FCORE for atom 1 not converged at RMT. >> Estimated inaccuracy: 0.1184 mRy/bohr >> :WARN FCORE for atom 2 not converged at RMT. >> Estimated inaccuracy: 0.3456 mRy/bohr >> :WARN FCORE for atom 3 not converged at RMT. >> Estimated inaccuracy: 0.2879 mRy/bohr >> :WARN FCORE for atom 4 not converged at RMT. >> Estimated inaccuracy: 0.1170 mRy/bohr >> :WARN FCORE for atom 5 not converged at RMT. >> Estimated inaccuracy: 0.2888 mRy/bohr >> :WARN FCORE for atom 6 not converged at RMT. >> Estimated inaccuracy: 0.3401 mRy/bohr >> >> >> grep :ENE *.scf >> >> :ENE : ********** TOTAL ENERGY IN Ry = >> -238077.92106926 >> :ENE : ********** TOTAL ENERGY IN Ry = >> -238077.88615877 >> :ENE : ********** TOTAL ENERGY IN Ry = >> -238077.83389420 >> :ENE : ********** TOTAL ENERGY IN Ry = >> -238077.80209222 >> :ENE : ********** TOTAL ENERGY IN Ry = >> -238077.79086646 >> :ENE : ********** TOTAL ENERGY IN Ry = >> -238077.77803982 >> :ENE : ********** TOTAL ENERGY IN Ry = >> -238077.77699976 >> :ENE : ********** TOTAL ENERGY IN Ry = >> -238077.77646892 >> :ENE : ********** TOTAL ENERGY IN Ry = >> -238077.77629528 >> :ENE : ********** TOTAL ENERGY IN Ry = >> -238077.77610768 >> :ENE : ********** TOTAL ENERGY IN Ry = >> -238077.77607630 >> :ENE : ********** TOTAL ENERGY IN Ry = >> -238077.77603251 >> :ENE : ********** TOTAL ENERGY IN Ry = >> -238077.77601900 >> :ENE : *WARNING** TOTAL ENERGY IN Ry = >> -237913.10481970 >> :ENE : *WARNING** TOTAL ENERGY IN Ry = >> -237912.58423592 >> :ENE : *WARNING** TOTAL ENERGY IN Ry = >> -237912.26250577 >> :ENE : *WARNING** TOTAL ENERGY IN Ry = >> -237912.04291171 >> :ENE : *WARNING** TOTAL ENERGY IN Ry = >> -237911.89361189 >> :ENE : *WARNING** TOTAL ENERGY IN Ry = >> -237911.78337650 >> :ENE : *WARNING** TOTAL ENERGY IN Ry = >> -237911.70786686 >> :ENE : *WARNING** TOTAL ENERGY IN Ry = >> -237911.64791205 >> :ENE : *WARNING** TOTAL ENERGY IN Ry = >> -237911.60856615 >> :ENE : *WARNING** TOTAL ENERGY IN Ry = >> -237911.57382848 >> :ENE : *WARNING** TOTAL ENERGY IN Ry = >> -237911.55377846 >> :ENE : *WARNING** TOTAL ENERGY IN Ry = >> -237911.53263201 >> :ENE : *WARNING** TOTAL ENERGY IN Ry = >> -237911.52423892 >> :ENE : *WARNING** TOTAL ENERGY IN Ry = >> -237911.51178371 >> >> ........................................................................... >> ........................... >> >> ........................................................................... >> ........................... >> >> >> Best regards >> N. Yedukondalu >> ACRHEM, University of Hyderabad. >> Hyderabad, India. >> >> >> >> >> >> >> >> >> >> On Tue, May 24, 2016 at 3:48 PM, Yedu Kondalu >> <nykond...@gmail.com> wrote: >> Dear Prof. P. Blaha and wien2k users, >> >> We are doing electronic structure calculations >> for MX2 type compound. As a first step we performed >> the scf calculation and it is completed >> successfully without any warning in the total >> energy. As a next step, we did TB-mBJ calculation to >> get reliable band gap. However, we end up >> with warnings in scf file for the total energies >> till end of the calculations. >> >> We also attempted to solve this problem by >> following some suggestions from you previously for >> HfO2 system >> ( >> http://wien.zeus.theochem.tuwien.ac.narkive.com/dXWnRjph/fcore-not-converg >> ed-at-rmt-warnings) but still warning remains the >> same. So, we >> kindly request you to suggest us a way to solve this >> problem. >> >> We also attached the structure file for your kind >> reference. Please find the attachment. >> >> Thanking you sir, >> >> Best regards >> N. Yedukondalu >> ACRHEM, University of Hyderabad. >> Hyderabad, India. >> >> >> >> >> >> >> >> >> >> -- >> Regards >> Neelam Yedukondalu, Research scholar >> C/O Dr. G. S. Vaitheeswaran >> ACRHEM, University of Hyderabad >> Hyderabad - 500046, A.P, India. >> Mobile No : 9490782129 >> >> >> >> _______________________________________________ >> 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