On 2020-01-10 04:18, Pooja Vyas wrote:
The process gets terminated by itself.
Insufficient memory?
Can it be because of large cutoff and large kpoints?
Yes, reduce the cutoff. Try using something like:
ecutwfc = 30.0
ecutrho = 240.0
and
K_POINTS (gamma)
But you should make a test which cutoff is OK for the pseudopotentials
you are using and how dense k-point grid you need.
Best regards,
Tone Kokalj
On Thu, 9 Jan 2020, 5:44 pm Paolo Giannozzi, <[email protected]>
wrote:
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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Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
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