[Pw_forum] Re: Pw_forum digest, Vol 1 #1371 - 5 msgs

[A Sen]

Dear Ding,

Thank you so much for your  helpful suggestions. I will definitely try it out.

Best regards,

Arijit 

> Message: 1 
> Date: Thu, 01 Mar 2007 08:08:53 +0100 
> From: Xunlei Ding <ding at sissa.it> 
> To: pw_forum at pwscf.org 
> Subject: Re: [Pw_forum] Selective dynamics 
> Reply-To: pw_forum at pwscf.org 
> 
> Dear Arijit, 
> 
> In the file Doc/INPUT_PW, you can find these: 
> 
> ATOMIC_POSITIONS { alat | bohr | crystal | angstrom } 
> in all cases except calculation = 'neb' or 'smd' : 
>  X 0.0  0.0  0.0  {if_pos(1) if_pos(2) if_pos(3)} 
>  Y 0.5  0.0  0.0 
>  Z 0.0  0.2  0.2 
> if calculation = 'neb' .OR. 'smd' : 
>  first_image 
>  X 0.0  0.0  0.0  {if_pos(1) if_pos(2) if_pos(3)} 
>  Y 0.5  0.0  0.0 
>  Z 0.0  0.2  0.2 
> 
> In which, 
> if_pos=1: this atom in this direction can be moved, 
> and if_pos=0: this atom in this direction is frozen. 
> 
> So you can write like this: 
> Au  1.0 0.5 0.5  1 1 0  (this Au atom can be moved in x,y directions and 
> frozen in z direction) 
> 
> Best regards, 
> Ding 
>

 
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