[Pw_forum] Running scf for C2B10H12
giovanni.cantele at spin.cnr.it
Wed Apr 1 21:49:42 CEST 2015
The error usually means that there is a wrong variable in the nameless control, the best way in this cases is to check the variable spelling/format here:
in your specific case, I think that
prefix = C2B10H12,
should be replaced with
prefix = ‘C2B10H12',
> On 01 Apr 2015, at 20:29, amosleff at gmail.com wrote:
> 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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> Pw_forum at pwscf.org
Giovanni Cantele, PhD
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74
Web page: http://people.na.infn.it/~cantele
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