Re: [Wien] Number of orbitals in spin-polarized hybrid calculation

2022-10-29 Thread pboulet 
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 
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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 






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Re: [Wien] Number of orbitals in spin-polarized hybrid calculation

2022-10-29 Thread fabien . tran 
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 





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Re: [Wien] Number of orbitals in spin-polarized hybrid calculation

2022-10-29 Thread Peter Blaha 

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 





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Phone: +43-1-58801-165300
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