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.
run_example3.gz
Description: GNU Zip compressed data
C2B10H12.scf.david.out
Description: Binary data
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