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<p>Dear QE and W90 users,</p>
<p><br>
</p>
<p>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:</p>
<p><br>
</p>
<p></p>
<div> Case : isolated<br>
<br>
AMN: iknum = 1<br>
<br>
===================================================================================<br>
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES<br>
= RANK 0 PID 3970 RUNNING AT gsn2002<br>
= KILLED BY SIGNAL: 9 (Killed)<br>
===================================================================================<br>
<br>
</div>
<p>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?</p>
<p><br>
</p>
<p>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.</p>
<p></p>
<p><br>
</p>
<p><b>nscf.in:</b><br>
</p>
<div>&CONTROL<br>
calculation = 'nscf'<br>
pseudo_dir = '/home/bepsvelj/pseudopotentials'<br>
prefix = 'mose2'<br>
outdir = 'tmp'<br>
disk_io = 'low'<br>
verbosity = 'high'<br>
/<br>
<br>
&SYSTEM<br>
</div>
<div><span>nbnd = 1088</span><br>
</div>
<div>/// Other sistem properties listed here</div>
<div>/<br>
<br>
&ELECTRONS<br>
conv_thr = 0.000001<br>
/<br>
<br>
ATOMIC_SPECIES<br>
Se 79. Se_ONCV_PBE-1.2.upf<br>
Mo 96. Mo_ONCV_PBE-1.2.upf<br>
<br>
ATOMIC_POSITIONS (angstrom)<br>
/// Atom positions listed here<br>
<br>
K_POINTS crystal<br>
1<br>
0.00000000 0.00000000 0.00000000 5.000000e-02</div>
<div><br>
</div>
<div><br>
</div>
<div><b>wannier90.in:</b></div>
<div><b>
<div><span style="font-weight:normal">num_bands = 1088 <br>
num_wann = 1088<br>
num_iter = 100<br>
num_print_cycles = 10<br>
<br>
iprint = 3<br>
<br>
auto_projections = .true.<br>
<br>
bands_plot = true<br>
<br>
begin kpoint_path<br>
G 0.0 0.0 0.0 G 0.0 0.0 0.0<br>
end kpoint_path<br>
<br>
mp_grid = 1 1 1<br>
begin kpoints<br>
0.00000000 0.00000000 0.00000000<br>
end kpoints<br>
<br>
begin atoms_cart<br>
/// Atom positions listed here<br>
end atoms_cart<br>
<br>
begin unit_cell_cart<br>
/// Cell properties listed here<br>
</span></div>
<div><span style="font-weight:normal">end unit_cell_cart</span></div>
<br>
</b></div>
<div><b><br>
</b></div>
<div><b>pw2wan.in:</b></div>
<div><b>
<div><span style="font-weight:normal">&inputpp<br>
outdir = 'tmp'<br>
prefix = 'mose2'<br>
seedname = 'w90'<br>
write_amn = .true.<br>
write_mmn = .true.<br>
scdm_proj = .true.<br>
/</span><br>
</div>
<div><br>
</div>
<div><span style="font-weight:normal">Thank you very much in advance!</span></div>
<div><span style="font-weight:normal"><br>
</span></div>
<div><span style="font-weight:normal">Kind regards,</span></div>
<div><span style="font-weight:normal">Stefan Velja<br>
</span></div>
<div><span style="font-weight:normal">PhD Student, <br>
</span></div>
<div><span style="font-weight:normal">Electronic Structure Theory group (Prof. Dr. Caterina Cocchi)<br>
</span></div>
<div><span style="font-weight:normal">Carl von Ossietzky University of Oldenburg<br>
</span></div>
</b></div>
<p></p>
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