Paolo Giannozzi <[email protected]> 于2020年4月17日周五 下午4:40写道： > > The main QE codes, pw.x and cp.x, require a bunch of data and options. These > are read via a few "namelists" and "cards". > - Namelist are the standard fortran way to attribute values to variables. > They are suitable for "small" data: single values or a few values. For larger > data sets they are clumsy to use. > - Cards are custom-made, programmed into QE, and are suitable for larger data > sets: atomic positions etc.. > > One may or may not like the way QE input is organized (I don't especially > like it) but: > - when you have to provide several arrays and hundreds of options to a code, > no matter how you organize it, it will be a mess > - changing it without a very valid reason is not a great idea.
Thanks a lot, got it. Best > > Paolo > > On Fri, Apr 17, 2020 at 8:51 AM Hongyi Zhao <[email protected]> wrote: >> >> Hi, >> >> Just as the keywords list for the input file give here: >> >> https://www.quantum-espresso.org/Doc/INPUT_PW.html >> >> Some of them start with &, some not. Why designed them in this quirky way? >> I really cannot figure it out, any hints? >> >> Regards >> -- >> Hongyi Zhao <[email protected]> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > > > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Hongyi Zhao <[email protected]> _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
