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

[Yue-Wen Fang]

Dear Prof. Giovanni,

Thanks for your answer. I read it and average.f90, but still don't know the
specific meaning of L3 and 3.00 in L4.  Could you help explain them?

Thanks for your time.


 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(gcutm)  4.0000000000(dual)
25.000000000(ecuwfc)    11
 L4:  1   Al    3.00(zv?)
 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

Bests
Fang

2016-03-15 18:42 GMT+08:00 Giovanni Cantele <giovanni.cantele at spin.cnr.it>:

> 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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-- 
------------------------------------------------------------------------------------------------------------
Yue-Wen FANG, PhD candidate
East China Normal University  <http://english.ecnu.edu.cn/>
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