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
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