[Pw_forum] spin polarized lowdin charges

Cyrille Barreteau cbarreteau at cea.fr
Wed Apr 28 17:27:02 CEST 2004


I do not really need more than 10 types of atoms...
I thought that i index refered to a given atom of the
unit cell but I just realized that it is refering to an atom
type.... that was a silly question! I am really a beginner in pwscf..


Paolo Giannozzi wrote:
> 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 
>        starting_magnetization(ntypx)
> $ 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


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