[QE-users] Problem about requirement on computing powers

Che Min Wu waizeru8 at gmail.com
Mon Jul 29 09:07:02 CEST 2019


Dear users,
I am trying to calculate phonon dispersion on SrTiO3 supercell and SrTiO3
slab with Quantum Espresso and thermo_pw package. However, it took hours to
converge in each iteration of Self-consistent calculation, some times it
even aborted because it used up 100% of CPU.

 This is my fist time calculating structure larger than an unit cell, I am
running on a server with 16 intel I5 cpu core and 320GB of RAM. I ran it
with command
mpirun -np 4 $BIN_DIR/thermo_pw.x < srtio3_slab.in > srtio3_slab.out
I wonder if it is me doing things wrong, or is it simply impossible to do
these calculation with my computing power.
I have attached my input file , thanks for any reply or suggestion.

Thanks and Regards
Che Min Wu
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