Hi users, I am experiencing a problem with pp.x. I want to calculate the LDOS for a 16 Fe atom supercell using a 560 value energy grid and the 3D grid given by the DFT calculation (100x100x100 grid points). I have performed the DFT calculation by first doing a SCF calculation (8x8x8 k-points) and then a non-SCF calculation (14x14x14 k-points) successfully. Now I am trying to do:
mpirun -np 160 pp.x -in Fe.pp.ldos.in but the calculation takes way longer than I anticipated. The entire DFT calculation took less than a day, while for the LDOS, after about 12 hours, only 20 tmp files had been written. Am I doing something wrong? Or is this expected? At this rate, calculating the LDOS would take days, which is why I am assuming I am doing something wrong. Please find my output and input files here: https://drive.google.com/drive/folders/1R-m5jlw1bcNxe3nBXjc4dms-IoMMp4Ir?usp=sharing (the pp.out file is from a run where I investigated if a lower number of CPUs helps, but that was slower, as expected.) Kind regards Lenz PhD Student (HZDR / CASUS)
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