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 <[email protected]> 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 <[email protected]
> <mailto:[email protected]>>:
> see PP/src/write_io_header.f90
>
> Giovanni
>
>> On 15 Mar 2016, at 09:05, Yue-Wen Fang <[email protected]
>> <mailto:[email protected]>> 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: [email protected] <mailto:[email protected]>
> 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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> 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: [email protected]
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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