Dear experts, I am trying to calculate the adsorption energy of pentane molecule on top of TiO2 anatase (101) surface. I started with different geometry creating 4 input files. However, only one job has been terminated normally. The other three jobs I got such error: "Error in routine bfgs (1): dE0s is positive which should never happen". I have read in former posts that error comes when the starting geometry of structure is close to the minimum. However, since I am not sure about that, I would like to know your opinion. In the following link you can find the input and the output files:
https://www.dropbox.com/sh/24zff4wqs6qg34z/AACg49Yzlp0EQGEtsI6UtuCBa?dl=0 Any suggestions regarding my input files are really very welcome since I am a beginner user of QuantumEspresso. Thanks. Best regards, Paolo -- Paolo Costa, Ph.D. Postdoctoral Researcher Department of Chemistry and Biomolecular Sciences University of Ottawa 10 Marie Curie, Ottawa, ON K1N 6N5, Canada Room number: DRO 326 (D'Iorio Hall)
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