Dear QE and W90 users,
As I am new to this mailing list, I want to make sure my previous e-mail didn't get lost somewhere and reached you successfully. In either case, you can find it below. Kind regards, Stefan Velja PhD Student, Electronic Structure Theory group (Prof. Dr. Caterina Cocchi) Carl von Ossietzky University of Oldenburg ________________________________ From: Stefan Velja Sent: Saturday, March 4, 2023 8:33 PM To: users@lists.quantum-espresso.org Subject: Pw2wan unexpectedly exceeding memory limit 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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