Dear Prof. Giovanni, Got it. Thanks for your detailed explanation.
2016-03-22 19:37 GMT+08:00 Giovanni Cantele <[email protected]>: > 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]> > : > >> see PP/src/write_io_header.f90 >> >> Giovanni >> >> On 15 Mar 2016, at 09:05, Yue-Wen Fang <[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/> >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> 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 >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > > ------------------------------------------------------------------------------------------------------------ > Yue-Wen FANG, PhD candidate > East China Normal University <http://english.ecnu.edu.cn/> > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > 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 > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- ------------------------------------------------------------------------------------------------------------ Yue-Wen FANG, PhD candidate East China Normal University <http://english.ecnu.edu.cn/>
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