[Pw_forum] error in phonon frequency calculation

Boateng Isaac Wiafe boatengisaacwiafe at yahoo.com
Mon Apr 20 13:36:38 CEST 2015

Dear All,
Please I am trying to calculate for the vibrational frequency of molecular hydrogen which is being used for adsorption studies on LaFeO3 surface.
The phonon calculation however exists after running the self-consistent calculation to some point.
Again, when I try to compute that for H2 adsorbed on LaFeO3 it is taking so long for the self-consistent calculation to complete.
Please, from the attached input and output files for the H2 molecule, can anyone suggest to me what's wrong and how to overcome this challenge. 


..Isaac Wiafe Boateng |Graduate Student 
Department of Chemistry, Theoretical and Computational Chem. Lab
KNUST, Kumasi - Ghana
+233 (0) 275 632712
Alt. e-mail: boatengisaacwiafe at gmail.com
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