[Pw_forum] The format of potential file in example Al100 workfunction
Yue-Wen Fang
yuewen.fang at gmail.com
Wed Mar 23 16:12:41 CET 2016
Dear Prof. Giovanni,
Got it. Thanks for your detailed explanation.
2016-03-22 19:37 GMT+08:00 Giovanni Cantele <giovanni.cantele at spin.cnr.it>:
> 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>
> :
>
>> 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/>
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> --
>
> 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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