Hello, I am able to run serial SCF via SLURM https://github.com/miroi/open-collection/blob/master/theoretical_chemistry/software/wien2k/runs/LvO2_on_small_quartz/wien2k/LvO2onQg/virgo_slurm_wien2kgnupar_fromdstart.01
but when trying parallel https://github.com/miroi/open-collection/blob/master/theoretical_chemistry/software/wien2k/runs/LvO2_on_small_quartz/wien2k/LvO2onQg/virgo_slurm_wien2kgnupar_fromdstart.02 I get lapw2.error 'LAPW2' - can't open unit: 30 'LAPW2' - filename: LvO2onQg.energy_1 ** testerror: Error in Parallel LAPW2 The file "LvO2onQg.energy" is correct in serial mode. Seems that LvO2onQg.energy_1 file is not produces in parallel run ? All files are https://github.com/miroi/open-collection/tree/master/theoretical_chemistry/software/wien2k/runs/LvO2_on_small_quartz/wien2k/LvO2onQg Best, Miro
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