[QE-users] energy calculation

[Tone Kokalj]

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, <p.giannozzi at gmail.com>
> wrote:
> 
>> 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,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>> 
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX
>> (www.max-centre.eu/quantum-espresso [1])
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
> 
> 
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> _______________________________________________
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> (www.max-centre.eu/quantum-espresso)
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