[Pw_forum] spin polarized lowdin charges

Paolo Giannozzi giannozz at nest.sns.it
Wed Apr 28 17:21:55 CEST 2004

On Wednesday 28 April 2004 17:06, Cyrille Barreteau wrote:

> 1) when setting the initial magnetic moment by starting_magnetization(i)=1.0
> I get an error  WHEN AND ONLY WHEN i>10 [...]
> is there a limitation on the size of i?

yes there is:

$ grep starting_magnetization PW/pwcom.f90 

$ grep ntypx Modules/parameters.f90 
       ntypx  = 10,    &! max number of different types of atom

Do you really need more than 10 types of atoms?

Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy

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