Re: [Wien] What does it mean the commment " Unmatched " during SCF cycle
Thanks your Dr Xavier for your answer It's just a mistake here the command line is as follows: runsp_c_lapw -orb -p -ec 0.0001 I note that the calculation ends without problem Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] What does it mean the commment " Unmatched " during SCF cycle
Dear Colleague The option "-o" does not exist. It seems that you wanted to put "-so" ... Is it the case ? Cheers Xavier Le 02/11/2016 à 14:24, Abderrahmane Reggad a écrit : Thanks Dr Assmann for your quick reply I repetad the calculation and I same problem and I want to note that I modified the optimization script as follows: runsp_c_lapw -orb -o -ec 0.0001 Perhaps it's related to the use of "runsp_c_lapw " because it's the first time I used it I want to know if it's just a remark or an error. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] What does it mean the commment " Unmatched " during SCF cycle
Thanks Dr Assmann for your quick reply I repetad the calculation and I same problem and I want to note that I modified the optimization script as follows: runsp_c_lapw -orb -o -ec 0.0001 Perhaps it's related to the use of "runsp_c_lapw " because it's the first time I used it I want to know if it's just a remark or an error. Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] What does it mean the commment " Unmatched " during SCF cycle
On 11/02/2016 01:07 PM, Abderrahmane Reggad wrote: > During the Volume optimization and after adding another point "-9 per > cent " to get a good curve , I got this comment "Unmatched "even the > calculation still running without error: > > The following show part of the SCF cycle with the comment "Unmatched " > > in cycle 5ETEST: .064458035000 CTEST: .0057531 > Unmatched ". … > in cycle 4ETEST: .03565563 CTEST: .0207127 > Unmatched ". > MIXER END It is an error (warning?) from csh, which was looking for a "quoted string" but did not find the second quote mark. (Note that the error message is actually «Unmatched ".» to be precise.) $ tcsh > echo "foo Unmatched ". > What does it mean that ? Is there any problem ? I cannot say. Maybe someone else has seen this message in this context and can tell you something particular. Failing that, try to locate the offending line in your scripts (an editor with syntax hiliting might help). Elias signature.asc Description: OpenPGP digital signature ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] What does it mean the commment " Unmatched " during SCF cycle
Dear Wien2k Users During the Volume optimization and after adding another point "-9 per cent " to get a good curve , I got this comment "Unmatched "even the calculation still running without error: The following show part of the SCF cycle with the comment "Unmatched " in cycle 5ETEST: .064458035000 CTEST: .0057531 Unmatched ". MIXER END CORE END CORE END SUMPARA END LAPWDM END LAPWDM END LAPWDM END LAPWDM END LAPWDM END LAPWDM END SUMPARA END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 END LAPW2 - FERMI; weighs written LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END LAPW1 END ORB END ORB END LAPW0 END in cycle 4ETEST: .03565563 CTEST: .0207127 Unmatched ". MIXER END What does it mean that ? Is there any problem ? Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
