Dear QE and W90 users,
I've used QE for several months running multiple calculations on very large MoSe2 supercells (including 200+ atoms) without trouble. Recently, I have been trying to run Wannier90 on such a configuration with 96 atoms. I ran the NSCF calculation easily on a "standard96" HLRN Göttingen mode (362 GB of usable memory) and tried to run a corresponding pw2wan calculation, resulting in the following error: Case : isolated AMN: iknum = 1 =================================================================================== = BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES = RANK 0 PID 3970 RUNNING AT gsn2002 = KILLED BY SIGNAL: 9 (Killed) =================================================================================== This seems to be a "memory limit exceeded" error message. As seen above, I used only 1 k-point to simplify the calculation (after attempts with more k-points failed) and used the "huge96" partition (1522 GB of usable memory). The same calculation with a pristine MoSe2 cell (3 atoms) ran easily, even with SOC. What steps could I take to solve this? Please find the following excerpts from my NSCF, W90 and pw2wan input files and let me know if you need any additional data. I excluded some of the flags for brevity. nscf.in: &CONTROL calculation = 'nscf' pseudo_dir = '/home/bepsvelj/pseudopotentials' prefix = 'mose2' outdir = 'tmp' disk_io = 'low' verbosity = 'high' / &SYSTEM nbnd = 1088 /// Other sistem properties listed here / &ELECTRONS conv_thr = 0.000001 / ATOMIC_SPECIES Se 79. Se_ONCV_PBE-1.2.upf Mo 96. Mo_ONCV_PBE-1.2.upf ATOMIC_POSITIONS (angstrom) /// Atom positions listed here K_POINTS crystal 1 0.00000000 0.00000000 0.00000000 5.000000e-02 wannier90.in: num_bands = 1088 num_wann = 1088 num_iter = 100 num_print_cycles = 10 iprint = 3 auto_projections = .true. bands_plot = true begin kpoint_path G 0.0 0.0 0.0 G 0.0 0.0 0.0 end kpoint_path mp_grid = 1 1 1 begin kpoints 0.00000000 0.00000000 0.00000000 end kpoints begin atoms_cart /// Atom positions listed here end atoms_cart begin unit_cell_cart /// Cell properties listed here end unit_cell_cart pw2wan.in: &inputpp outdir = 'tmp' prefix = 'mose2' seedname = 'w90' write_amn = .true. write_mmn = .true. scdm_proj = .true. / Thank you very much in advance! Kind regards, Stefan Velja PhD Student, Electronic Structure Theory group (Prof. Dr. Caterina Cocchi) Carl von Ossietzky University of Oldenburg
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