Re: [Wien] Why I am getting total forces as partial forces in mBJ
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" 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 < >stefaan.cotten...@ugent.be> 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 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 >>> 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/wi >>> e...@zeus.theochem.tuwien.ac.at/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: stefaan.cotten...@ugent.be >> ___ >> 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/wi >> e...@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 -- Sent from a tiny keyboard. Please excuse my brevity.___ 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
Re: [Wien] Why I am getting total forces as partial forces in mBJ
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 < stefaan.cotten...@ugent.be> 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 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 >> 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/wi >> e...@zeus.theochem.tuwien.ac.at/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: stefaan.cotten...@ugent.be > ___ > 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/wi > e...@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
Re: [Wien] Why I am getting total forces as partial forces in mBJ
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 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 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 -- 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: stefaan.cotten...@ugent.be ___ 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
