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
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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