[CPMD-list] Clearification in the manual
Wolfram Quester
wolfi at mittelerde.physik.uni-konstanz.de
Thu May 27 15:58:34 CEST 2004
Dear Authors of CPMD!
I am new to CPMD and some time ago, I took one of the examples and
started to create an own input file. I wanted to calculate Mullican
population analysis and created a &PROP ... END section in my input
file. But that section was ignored.
After some googling and reading I found out, that this section is only
evaluated if the PROPERTIES keyword is present in the &CPMD ... END
section.
I think it would be nice if there was a hint for that in the manual,
e.g. on page 9 in section 7 "Input Sections", or on page 15 in the
beginning of section 8.2.6, like
&PROP ... &END <-> Calculation of properties
This section is only evaluated if the PROPERTIES keyword is present
in the &CPMD ... END section.
Thanks for consideration,
Wolfi
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