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
srtio3_slab.in
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srtio3_supercell.in
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