On Thu, Jan 9, 2020 at 10:45 AM Pooja Vyas <[email protected]>
wrote:
But the iteration does not start and the calculation doesn't proceed and
> gets stuck at the following point:
>
the calculation proceeds, if you have enough memory:
Estimated total dynamical RAM > 31.02 GB
>
but it takes time. With your k-point grid and cutoff, on 8 processors,
something in the order of 10' before the first iteration starts, 15' more
for the first iteration.
Paolo
Check: negative core charge= -0.000001
Initial potential from superposition of free atoms
starting charge 511.82530, renormalised to 512.00000
negative rho (up, down): 5.921E-03 0.000E+00
Starting wfcs are 448 randomized atomic wfcs
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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