Thank you Peter and Fabien for your prompt reply. Best, Pascal
> Le 29 oct. 2022 à 20:43, fabien.t...@vasp.at a écrit : > > Both in spin-polarized and non-spin-polarized calculations, nband is the > number of orbitals per spin. > > On 29.10.2022 19:24, Peter Blaha wrote: >> It is number of orbitals per spin. >> Am 29.10.2022 um 19:07 schrieb pboulet: >>> Dear all, >>> I have a question regarding the number of orbitals to set in the case.inhf >>> file when one wants to run a spin-polarized calculation: is it the total >>> number of orbitals (up+down) or the number of orbitals per spin? >>> Thank you >>> Best regards, >>> Pascal >>> Pascal Boulet >>> — >>> /Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY/ >>> University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 >>> Marseille - FRANCE >>> Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50 >>> Email : pascal.bou...@univ-amu.fr <mailto:pascal.bou...@univ-amu.fr> >>> _______________________________________________ >>> 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 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 Pascal Boulet — Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50 Email : pascal.bou...@univ-amu.fr <mailto:pascal.bou...@univ-amu.fr>
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