problems with SCF convergence

Questions regarding the compilation of VASP on various platforms: hardware, compilers and libraries, etc.


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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.

support_vasp
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Re: problems with SCF convergence

#2 Post by support_vasp » Wed Sep 04, 2024 12:46 pm

Hi,

We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.

Best wishes,

VASP


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