[Pw_forum] Running scf for C2B10H12

[Giovanni Cantele]

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:

http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PW.html#idp49456

in your specific case, I think that 
    prefix  = C2B10H12,
should be replaced with
    prefix  = ‘C2B10H12',

Giovanni

> 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.
> <run_example3.gz><C2B10H12.scf.david.out>_______________________________________________
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-- 

Giovanni Cantele, PhD
CNR-SPIN
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

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele