[QE-users] Adsorption Studies - "Error in routine bfgs (1): dE0s is positive which should never happen"

[Paolo Costa]

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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