[QE-users] sfc calculation for ROY structures

[Nicola Marzari]

Hi Nikos,


energies are relative, so nothing wrong in principle. But you cannot do 
anything meaningful if you do not study first materials simulations and 
electronic-structure methods, and try out some simple cases.

A few pointers:

https://www.materialscloud.org/learn/sections/VNL7RL/a-gentle-introduction-to-dft-calculations-april-2020

https://www.materialscloud.org/learn/sections/lfYatW/hpc-and-high-throughput-materials-modeling-ictp-trieste-2017

https://ocw.mit.edu/courses/3-320-atomistic-computer-modeling-of-materials-sma-5107-spring-2005/

			nicola


On 23/03/2024 18:03, Nikos Galanakis wrote:
> Hi All,
> 
> I am very new to DFT calculations and Quantum Espresso. I am using the 
> Quantum Mobile Aiida Quantum Espresso distribution to perform scf  
> DFT-D3 calculations for ROY structures, however the energy I am getting 
> is very low (~-40000 eV). The parameters file for the calculation is the 
> following:
> 
> parameters = {
>    'CONTROL': {
>      'calculation': 'scf',
>    },
>    'SYSTEM': {
>      'ecutwfc': 47.,  # wave function cutoff in Ry based on the values 
> of the SSSP pseudpotentials
>      'ecutrho': 360.,  # density cutoff in Ry based on the values of the 
> SSSP pseudpotentials
>      'vdw_corr': 'DFT-D3',
>    },
> }
> 
> I have also selected a 4x4x4 kpoints mesh.
> Can you provide any insights of what is going wrong?
> 
> Many thanks!
> 
> Nikos
> 
> 
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-- 
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, SNSF
Head, Laboratory for Materials Simulations, Paul Scherrer Institut
Contact info and websites at http://theossrv1.epfl.ch/Main/Contact