Thank you Prof. Stefaan Bhamu
On Wed, Nov 30, 2016 at 4:38 AM, Stefaan Cottenier < [email protected]> wrote: > TOT or FOR will not affect the mBJ calculation. It affects the force > output lines only, which you discard anyway. > > Stefaan > > "Dr. K. C. Bhamu" <[email protected]> schreef op 30 november 2016 > 13:26:55 CET: >> >> Thank you Prof. Stefaan >> I applied your answer and got what you said. >> In case of my original BJ case I have FOR in case.in2 while in other >> three mBJ case I have TOT in case.in2 file. >> >> My last question in this regards: As in case of PBE (-fc) we have FOR in >> the last cycle and if we start mBJ from here in the same directory, then >> should we set back TOT? >> >> As per my understanding the mBJ case will not depend on TOT or FOR option >> as in case of mBJ we do not apply -fc. >> >> >> Sincerely >> 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 Wed, Nov 30, 2016 at 3:13 AM, Stefaan Cottenier < >> [email protected]> wrote: >> >>> >>> Whether or not total rather than partial forces are printed, is >>> controlled by the TOT (only partial forces) or FOR (total forces) keyword >>> in the first few lines of case.in2. The -fc switch changes TOT to FOR for >>> the last iteration. >>> >>> With PBE, only the lines with total forces are relevant. For mBJ, the >>> force info is printed, but has no meaning. >>> >>> Stefaan >>> >>> >>> Op 30/11/2016 om 11:51 schreef Dr. K. C. Bhamu: >>> >>>> Dear Experts >>>> >>>> I have done PBE calculation (5% rmt reduction) with -fc 1 and the >>>> forces on the Oxygen atom become sufficiently small. >>>> >>>> Then I did mBJ (0,1,2,3 options) calculation (without -fc as mBJ is >>>> potential) and what I see is the total forces are showing as partial >>>> forces. However the forces are zero on Ag and Al while ~-68-70 on >>>> Oxygen. >>>> I know from my past discussion that the forces in both cases will >>>> differ but the two word >>>> :FOR003: 1.ATOM xxx xxx xxx xxxx total forces >>>> in case of PBE (-fc 1) >>>> :FOR001: 1.ATOM xx xxx xxx xxx partial forces >>>> in case of PBE (-fc 1) +mBJ. >>>> >>>> In the original BJ potential I am getting total forces at the end not >>>> the partial forces. >>>> >>>> Is it ok? >>>> >>>> >>>> Sincerely >>>> Bhamu >>>> _______________________________________________ >>>> Wien mailing list >>>> [email protected] >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi >>>> [email protected]/index.html >>>> >>>> >>> -- >>> Stefaan Cottenier >>> Center for Molecular Modeling (CMM) & >>> Department of Materials Science and Engineering (DMSE) >>> Ghent University >>> Tech Lane Ghent Science Park – Campus A >>> building 903 >>> BE-9052 Zwijnaarde >>> Belgium >>> >>> check my MOOCs: >>> http://www.hyperfinecourse.org >>> http://www.compmatphys.org >>> >>> my conference talks on Youtube: http://goo.gl/P2b1Hs >>> for China: http://i.youku.com/cottenierlectures >>> >>> http://molmod.ugent.be >>> http://www.ugent.be/ea/dmse/en >>> email: [email protected] >>> _______________________________________________ >>> Wien mailing list >>> [email protected] >>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi >>> [email protected]/index.html >>> >> >> ------------------------------ >> >> Wien mailing list >> [email protected] >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/[email protected]/index.html >> >> > -- > Sent from a tiny keyboard. Please excuse my brevity. > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > [email protected]/index.html > >
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