[Pw_forum] The format of potential file in example Al100 workfunction

[Giovanni Cantele]

see PP/src/write_io_header.f90

Giovanni

> On 15 Mar 2016, at 09:05, Yue-Wen Fang <yuewen.fang at gmail.com> wrote:
> 
> Dear users,
> 
> In the example of the workfunction for Al(100), we can get a file "Al100.pot" after executing pp.x after runing pp.x
> 
> The header part in the file is shown below (L1, L2... denote the line numbers):
> 
>  L1:      18      18     120      18      18     120       4       1
>  L2:    6        5.42350901      0.00000000      6.36396103      0.00000000      0.00000000      0.00000000
>  L3:      74.5076722547        4.0000000000       25.0000000000    11
>  L4:  1   Al    3.00
>  L5:  1       0.000000000    0.000000000    4.242640687    1
>  L6:  2       0.500000000    0.500000000    3.535533906    1
>  L7:  3       0.000000000    0.000000000    2.828427125    1
>  L8:  4       0.500000000    0.500000000    2.121320344    1
> 
> Could anyone explain the meaning of this part? I didn't find the code in pwscf which generates the header part.
> 
> Actually I can guess some of them like FFT grid and coordinates, but I'm not sure for each number shown above. I appreciate experienced users' giving a hand. Many thanks.
> 
> Bests
> Fang
> -- 
> ------------------------------------------------------------------------------------------------------------
> Yue-Wen FANG, PhD candidate
> East China Normal University  <http://english.ecnu.edu.cn/>
> 
> 
> 
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-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele

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