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 when it begins with the self-consistent calculation. Please, from the attached input and output files can anyone suggest to me what's wrong and how to overcome this challenge. Thanks
.. Isaac Wiafe Boateng |Graduate Student Department of Chemistry, Theoretical and Computational Chem. Lab KNUST, Kumasi - Ghana +233 (0) 275 632712 Alt. e-mail: [email protected]
phonon.in
Description: Binary data
phonon.out
Description: Binary data
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