Dear Paolo,
Thank you very much for your explanation.
I rewrite my postprocessing code. But I found one thing that is missing, the 6 celldm numbers. In the old format, celldm is under tag "CELL_DIMENSIONS", but I can not find it in new xml format. Though I can parse celldm from scf.in file, it would be convenient that it is recorded directly in xml file.
best regards!
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
