Re: [Wien] Regarding Relaxation Calculation in DFT+U
Yes, you can use -min with DFT+U. On Saturday 2019-07-20 12:05, Shamim Sk wrote: Date: Sat, 20 Jul 2019 12:05:34 From: Shamim Sk Reply-To: A Mailing list for WIEN2k users To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] Regarding Relaxation Calculation in DFT+U Dear Prof. P. Blaha & WIEN2k Community, Can we implement the force minimization using "run_lapw -min -fc 0.5 -ec 0.0001 -cc 0.001" in DFT+U calculation ? Thank you, Shamim Sk IIT Mandi, HP, India. ___ 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] Regarding Relaxation Calculation in DFT+U
Dear Prof. P. Blaha & WIEN2k Community, Can we implement the force minimization using "run_lapw -min -fc 0.5 -ec 0.0001 -cc 0.001" in DFT+U calculation ? Thank you, Shamim Sk IIT Mandi, HP, India. ___ 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] Regarding Relaxation calculation
See the WIEN2k userguide at pages 177, 178 ... One can constrain individual positions incase.inMor define linear constrains for several po-sitions usingcase.constraint(thanks to B.Yanchitsky (Kiev, y...@imag.kiev.ua); for detailssee comments in the SRCtemplates/template.constraint file). In case of calculations with linearconstrains one should use NEW1 (incase.inM). When constraining individual positions and us-ing PORT, one should after modifications incase.inMrerunx pairhess -copy(which copies.minpairto.minrestartand.minhess). Le 29/05/2019 à 13:12, Shamim Sk a écrit : Dear Prof. P. Blaha & WIEN2k Community, In relaxation calculation using "run_lapw -min -fc 0.5 -ec 0.0001 -cc 0.001" , is it possible to keep the positions of some of the atoms in the supercell fixed ? Thank you, Shamim Sk IIT Mandi, HP, India. ___ 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 -- Institut des Sciences Chimiques de Rennes (ISCR) Univ Rennes - CNRS - UMR6226, France https://iscr.univ-rennes1.fr/cti/people/permanent-staff/rocquefelte-xavier ICAMM2019 : VASP Workshop and International Materials Modelling Conf June 26-July 3 2019, Rennes France icamm2019.sciencesconf.org : Registration opening soon, see you there! ___ 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] Regarding Relaxation calculation
Hi all users..I am in need of some papers regarding explanation of charge density using wein2k in pdf form. Regards null___ 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] Regarding Relaxation calculation
You can edit by hand case.inM, setting values to zero. However, this is often bad science. People think that, for instance for a surface, fixing some atoms is a better model and faster. Neither is true. You should have a very, very good reason to fix an atomic position. _ 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, May 29, 2019, 06:44 Shamim Sk wrote: > Dear Prof. P. Blaha & WIEN2k Community, > > In relaxation calculation using "run_lapw -min -fc 0.5 -ec 0.0001 -cc > 0.001" , is it possible to keep the positions of some of the atoms in the > supercell fixed ? > > > > Thank you, > Shamim Sk > IIT Mandi, HP, India. > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=8EFPKsNOI58pqHxU9VPrOse7U-82AjEaFVGcLiNg7PA=SHWsuzI5tgqRA69s7IvZO2hJvzGBAkLY2S-oBvJowhQ= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html=DwICAg=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0=8EFPKsNOI58pqHxU9VPrOse7U-82AjEaFVGcLiNg7PA=OYD2KnhN5GjPEpYKBgHTPP2-sSyM_DLyHVvYysenlbQ= > ___ 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] Regarding Relaxation calculation
Dear Prof. P. Blaha & WIEN2k Community, In relaxation calculation using "run_lapw -min -fc 0.5 -ec 0.0001 -cc 0.001" , is it possible to keep the positions of some of the atoms in the supercell fixed ? Thank you, Shamim Sk IIT Mandi, HP, India. ___ 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
