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

[Giovanni Cantele]

L3:
WRITE (iunplot, '(3f20.10,i6)') gcutm, dual, ecutwfc

ecutwfc = input variable, kinetic energy cutoff (Ry) for wave functions

dual = ecutrho/ecutwfc, where ecutrho=kinetic energy cutoff (Ry) for charge density and potential

by default dual=4, this can be easily obtained by representing the charge density in terms of the Fourier expansions of the Kohn-Sham orbitals,
dual should be set >4 only if not norm conserving pseudo potentials are used in the calculation


gcutm : ecutrho/(2 pi/a)^2, cut-off for |G|^2


L4:
WRITE (iunplot, '(i4,3x,a2,3x,f5.2)') &
         (nt, atm (nt), zv (nt), nt=1, ntyp)

so, in your case, atomic species nt=1 has symbol atm(nt)=Al with valence zv(nt)=3 because the pseudo you use to represent that atom (Al) is built using three electrons in the valence

Giovanni



> On 22 Mar 2016, at 03:50, Yue-Wen Fang <yuewen.fang at gmail.com> wrote:
> 
> 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 <mailto: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 <mailto: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 <mailto:giovanni.cantele at spin.cnr.it>
> Phone: +39 081 676910
> Skype contact: giocan74
> 
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009 <http://www.researcherid.com/rid/A-1951-2009>
> Web page: http://people.na.infn.it/~cantele <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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-- 

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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