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
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