[QE-users] energy calculation

[Paolo Giannozzi]

On Thu, Jan 9, 2020 at 10:45 AM Pooja Vyas <poojavyas1251995 at gmail.com>
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,
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