When you run pw.x, use commend like that: pw.x -pw2casino Moreover, you need a file named pw2casino.dat in current directory. In that file, you would have something like following if you would like coefficient in text format &inputpp blip_convert=.false. blip_binary=.false. blip_single_prec=.false. blip_multiplicity=1.d0 n_points_for_test=0 / After, you will find coefficients in a large file named prefix.pwfn.data You also can find details about pw2casino in the manual of casino.
Cheers Jia On Tue, Feb 2, 2016 at 5:02 PM, Eliya Asmani <[email protected]> wrote: > Thanks, but I need them in reciprocal space. > Can you explain me more about pw2casino? > > On Wed, Feb 3, 2016 at 1:20 AM, Lorenzo Paulatto < > [email protected]> wrote: > >> You can also use the tool wfck2r.x from the PP directory, which would >> write >> out the wavefunctions in real space >> >> >> >> -- >> Dr. Lorenzo Paulatto >> IdR @ IMPMC -- CNRS & Université Paris 6 >> +33 (0)1 44 275 084 / skype: paulatz >> http://www.impmc.upmc.fr/~paulatto/ >> 23-24/4é16 Boîte courrier 115 >> 4 place Jussieu 75252 Paris Cédex 05 >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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