problems with SCF convergence

Questions regarding compilation of VASP on various platforms.

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lcagide
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problems with SCF convergence

#1 Post by lcagide » Mon May 27, 2013 8:03 pm

Dear all,
I have installed VASP in a computer cluster and, firstly all the calculations ran without any problem but when I started with adsorptions of metal atoms on oxides I detected that some calculations do not convert properly. Thus, I ran these calculations in other machine to compare the results and it was obtained that the SCF diverges after the 3-4 step leading to erroneous energies.
anyone knows how to fit this problem?
I suppose that the problem is related with the compilation of the libraries.

thanks

Luis
Last edited by lcagide on Mon May 27, 2013 8:03 pm, edited 1 time in total.

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