Hello I'm trying to use space-group directive in order to give only the atoms in the asymmetric unit. But I don't know why I'm having problem with this. My partial code is ... &SYSTEM !ibrav=0 space_group=14 uniqueb=.true. nat=13 ntyp=6 ecutwfc=80.0 ecutrho=450.0 / .... .... CELL_PARAMETERS (angstrom) 13.1164 0.0000 0.0000 0.0000 4.2363 0.0000 -1.0566 0.0000 15.0983
I have try to use ibrav=0 and without ibrav but always I have an error mensaje. The space group is 14 (P 21/c) What am I doing wrong? Thanks for help Javier González Platas Research_ID: I-1937-2015 Orcid: 0000-0003-3339-2998 Departamento de Física Avda. Astrofísico Fco. Sánchez s/n Apartado 456 38200 La Laguna. S/C de Tenerife T. 922 318 251 M. 629 080 140 ------------------------------ Aviso de confidencialidad <https://www.ull.es/informacion-sobre-web-institucional/#aviso-confidencialidad>
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