[Pw_forum] data structure of wave function and charge density

[yumin qian]

>
> Thanks for your replay ,but there may be an error
>
>>
>>
>>
>> evc(i,ibnd): ibnd is the band index, i is the index of plane waves
>> for the noncolinear case:
>>   i=1,npw  are plane waves with up spin (polarization 1)
>>   i=npwx+1,npwx+npw are PW with down spin (polarization 2)
>> npw depends on the k-point, npwx is the maximum npw
>
> i=npw+1 ,npw+npw are the PW with down spin polorization
> because the file leading dimension of evc is npwx , is this the correct
> understanding?
>
>
>
>  **
>
>



-- 
Sincerely Y. M. Qian
Lab.of Condensed Matter Theory and Materials Computation
Institute of Physics
Chinese Academy of Sciences
Tel:  + 8610 8264 9147
E-Mail:yuminqian at gmail.com <E-Mail%3Ayuminqian at gmail.com>
P.O.Box 603   Beijing 100190
China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20081007/c6574d87/attachment.html>