Thank you so much Lorenzo and Martin. I didn't find it before ! Best quim
Missatge de Lorenzo Paulatto <paul...@gmail.com> del dia dt., 2 d’abr. 2019 a les 8:59: > Just to be clear: only available in qe 6.4 and later. > > -- > Lorenzo Paulatto > Written on a virtual keyboard with real fingers > > On Tue, 2 Apr 2019, 08:47 Ing. Martin Matas, <mata...@kfy.zcu.cz> wrote: > >> Dear Joaquim, >> >> I believe cell_dofree='ibrav' should do the work. The ibrav choice is >> preserved in that case. >> >> Hope that helps. >> >> Martin Matas >> University of West Bohemia >> Pilsen, Czech Republic >> >> >> >> Pondělí, 1 Duben, 2019 17:27 CEST, Joaquim Jornet Somoza < >> j.jornet.som...@gmail.com> napsal: >> >> > Dear QuantumEspresso user, >> > >> > I would like to optimize the cell parameters of a molecular crystal by >> > keeping the bravais lattice as ibrav=6 (i.e. dim(1)=a=b dim(3) = c/a >> and >> > all angles are 90º) >> > >> > However I could not find a keyword that preserves the a = b relation. >> > >> > Is any option to keep the cell optimization in the same point group ? >> > >> > Thanks in advance ! >> > quim >> > >> > -- >> > >> ---------------------------------------------------------------------------------------------------------------------------------------- >> > Dr. Joaquim Jornet Somoza >> > Marie Skladowska-Curie IF Fellow - Postdoctoral Researcher >> > email: j.jornet.som...@gmail.com tel: 0034 650 73 48 91 >> > Theory Department >> > The Max Planck Institute for the Structure and Dynamics of Matter (MPSD) >> > Bldg. 99 (CFEL) >> > Luruper Chaussee 149 >> > 22761 Hamburg >> > >> > Visiting Researcher >> > Nano-Bio Spectroscopy group >> > Departamento de Física de Materiales >> > Universidad del País Vasco (UPV/EHU) >> > Donostia-San Sebastián, Gipuzkoa, Spain >> >> _______________________________________________ >> users mailing list >> users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- ---------------------------------------------------------------------------------------------------------------------------------------- Dr. Joaquim Jornet Somoza Marie Skladowska-Curie IF Fellow - Postdoctoral Researcher email: j.jornet.som...@gmail.com tel: 0034 650 73 48 91 Theory Department The Max Planck Institute for the Structure and Dynamics of Matter (MPSD) Bldg. 99 (CFEL) Luruper Chaussee 149 22761 Hamburg Visiting Researcher Nano-Bio Spectroscopy group Departamento de Física de Materiales Universidad del País Vasco (UPV/EHU) Donostia-San Sebastián, Gipuzkoa, Spain
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