There are several subroutines involved in writing and reading wavefunctions and charge density. It's not a straightforward reading (to put it mildly). See routine "pw_write_binaries" in PW/src/pw_restart_new.f90 for wavefunctions, "write_rhog" in Modules/io_base.f90 for the charge density. Note that in parallel execution, * there is a "local" and a "global" ordering of G-vectors, related by array ig_l2g: G_loc(i) = G_glob(ig_l2g(i)) * there is a local ordering of k+G-vectors, related by array igk: (k+G)_loc(i) = k+G_loc(igk(i)) * there is a global ordering of k+G-vectors, related to the local ordering as follows: (k+G)_loc(i) = (k+G)_glob(igk_l2g_kdip(i)) = k+G_glob(igk_l2g(i))
Paolo On Fri, Dec 28, 2018 at 10:45 PM John McFarland <[email protected]> wrote: > Dear all, > > > Could someone tell me how the code for pw.x creates wfc1.dat and > charge-density.dat within the folder *.save in tempdir? Is there a > subroutine that does this? > > > Best regards, > > John McFarland > _______________________________________________ > 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
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