[Pw_forum] alat and cell parameter

Dongsheng Zhang zhdsheng21 at gmail.com
Sat May 18 21:09:41 CEST 2013


Hi Paolo,

Thank you very much for your reply.  What does "IIRC" mean?

According to your message, I guess Espresso uses the alat value at the
begining to get the cell parameter, then always uses the cell parameter for
all calculations. If this this case, you might modify the code for
outputting informations such that the alat value is consistent with the new
cell parameter.  If it is hard to modify the code, I am wondering if it is
possible to add a note in the documentation. BTW, the documentation is very
helpful. Thank you for the good work. One more suggestion for the
documentation, could you please add reference link (or just paper info)
inside the documentation.

Have a nice weekend,

Dongsheng
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