[Wien] Error in nlvdw

[Laurence Marks]

It is probably impossible for anyone to help you with so little
information, beyond guesses which may be wrong.

1) What information (errors) are in *.error, *.outputnlvdw, *.dayfile, :log
?
2) What omp are you using? What mpi?
3) What is the FFT size you are using, how much memory do you have?

A guess; the FFT size is too large for your memory.

On Sun, Feb 16, 2020 at 1:07 AM shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> Dear Wien2k users,
>
>                          I was trying to simulate structural optimization
> of an Li-Sn alloy using nlvdw functional  *rev-vdW-DF2. *I have
> successfully used this functional for other simple structures like SnS2. However,
> I have encountered an error in the first cycle as "Error in NLVDW" this
> time. I have attached the struct file herewith this mail.
>
> Looking forward to hearing from you. However, if any other information is
> required, please let me know. Thanks in advance.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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