[Wien] wien2k083-compiler

2009-07-20 Thread zhchwsd
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[Wien] wien2k083-compiler

2009-07-20 Thread Laurence Marks
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

[Wien] dstart error for defect calculation

2009-07-20 Thread Yurko Natanzon
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[Wien] dstart error for defect calculation

2009-07-20 Thread Laurence Marks
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