I think it was fixed in v.6.3 (not 6.3MaX that is a pre-release) by this one-line commit: https://gitlab.com/QEF/q-e/commit/9a579539b65bd1502d1f28747e483a1d1059f5f8
Paolo On Wed, Oct 3, 2018 at 2:25 PM Raphael <[email protected]> wrote: > Hi, > > ph.x from v6.3Max reads from outdir unexpected values for celldm and > writes these in the header of .dyn . It leads to "rescaled" distances in > .axsf and polarizability in the dynmat.x out (omega, IR, Raman tensor and > depolarization factor are as expected). Hand-correcting the .dyn header > (correct values for celldm) solves it. > > Tests in v6.2 and 6.2.2 leads to expected results (they read from outdir > the expected values for celldm). > > ph.x prints wrong celldm while reading from outdir ... it is not related > to io_dyn_mat write_dyn_mat_header ... also, the .xml files are the same. > > Sorry if it was already noticed and corrected ... or if I'm missing > something here. > > regards, > > Associate Professor Raphael Longuinhos Monteiro Lobato > CV: http://lattes.cnpq.br/1475483971471395. > Research group site: http://jenainassoares2.wixsite.com/nanomat > (Portuguese only - English version on the way) > Departamento de Fisica, Universidade Federal de Lavras > Av. Dr. Silvio Menicucci 1001, bairro Kenedy > Post office box 3037 > 37200-000 - Lavras, MG, Brazil > _______________________________________________ > 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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