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 5 ETEST: .0644580350000000 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 4 ETEST: .0356556300000000 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
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