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Just a minor correction; mpif90 depends upon the specific version of
mpi being used so is not part of the intel distribution unless you are
using the intel mpi (which is seperate from the compiler). Check with
your sysadmin what is installed on your system, and if needed how to
compile a ifort
at ifj.edu.pl, yurko.natanzon at gmail.com
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You need H 1 not H1 -- atomic symbols require 2 characters, with
additional type in the 3rd (and/or 4th).
2009/7/20 Yurko Natanzon yurko.natanzon at gmail.com:
Dear wien2k users,
I'm trying to calculate the total energy of SrH2 (Pnma symmetry) in a
case of one electron being removed from the
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