[QE-users] Regarding the optimization of SCF calculations in supercells

Mateus Corradini Lopes mclopes at ifi.unicamp.br
Thu May 22 20:03:11 CEST 2025


Dear all,

I have recently been working on obtaining transport properties for 
certain types of materials. One of the parts of the work is to obtain 
the lattice thermal conductivity (\kappa_latt), so I'm trying to use 
phono3py+Quantum Espresso to calculate the supercell and obtain the 
force constants.

At the moment I'm trying to calculate the \kappa_latt of GaAs as a test, 
I've already managed to generate the supercells (4x4x4 and 3x3x3 based 
on the conventional GaAs cell, which gives 512 and 216 atoms 
respectively) and I've used phono3py's --cutoff-pair to reduce the 
number of inputs, but even though I've tried various ways of running the 
calculation I haven't found a way to make it feasible in terms of 
computational time and RAM (the lowest I could get was “Estimated total 
dynamical RAM > 115.43 GB”). I have access to a cluster with 480 
processors (10 nodes with 48 processors each) and I would like to know 
what is the best way to run this system, in terms of optimizing the 
input and the parallelism used, balancing precision and computational time.

Ps. I'm attaching an example of the input I'm currently using.

Thank you in advance,

M.Sc. Mateus Corradini Lopes
PhD. student
Gleb Wataghin Institute of Physics - Unicamp
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!    ibrav = 0, nat = 512, ntyp = 2
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