[Pw_forum] Running scf for C2B10H12

amosleff at gmail.com amosleff at gmail.com
Wed Apr 1 20:29:58 CEST 2015


I am trying to do an scf calculation for p- C2B10H12 using my Mac notebook
with Lion (10.7) OS.  As a basis for the file I have used example01 from
espresso-5.1.1 with adjustments because of the different material.  The
"gz" file is attached to this email.

The output of the file is also attached to the email and shows it will not
run as written.  I have run this program on earlier versions of   espresso
and realize the format has been changed and I have tried to modify my
program to match but have not been successful.  I would very much
appreciate help on being able to make it run.

My thanks for your help.
Amos Leffler run_example3.gz  C2B10H12.scf.david.out
 P.S.  The CRASH file notes that the problem is in Namelists 5010.
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