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Dear Tom,</div>
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I have never used assume_isolated = 'esm', but I would</div>
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shift the slab z coordinates so it appears near the supercell center.</div>
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<br>
</div>
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I have no idea why the SCF calculation converged with ONCV and not with the SSSP pseudopotentials.</div>
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Do the results (DOS, relaxation, magnetization) that converged with ONCV pseudos make sense?</div>
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<br>
</div>
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I would also consider increasing starting_magnetization(1) = 0.9 or so.</div>
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Best wishes</div>
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<br>
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Eduardo A. Menéndez Proupin</div>
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Departamento de Física Aplicada I</div>
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Universidad de Sevilla</div>
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Teléfono: +34 9554 20231</div>
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<br>
Date: Thu, 8 Aug 2024 21:54:31 +0000<br>
From: Tom Demeyere <T.Demeyere@soton.ac.uk><br>
To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
Subject: [QE-users] Nickel slab not converging with SSSP efficiency.<br>
Message-ID: <5044D633-EDF0-4301-9480-F074F3CED712@soton.ac.uk><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear users and developers,<br>
<br>
Today I attempted to perform small calculations on pure transition metal slabs (Pt, Ni, Pd,?) with an oxygen adsorbed.<br>
<br>
I used the SSSP efficiency library with default ecutwfc etc? the nickel slab does not want to converge (input below). Changing ?assume_isolated? to ?2D? does not help (it makes it worse), but removing ?assume_isolated? entirely does help.<br>
<br>
The problem is not present when using the ONCV (NCP) PPs, even with the various ?assume_isolated?.<br>
<br>
Would someone be able to diagnose the problem? (lowering mixing_beta does not help). Thanks<br>
<br>
&CONTROL<br>
calculation = 'relax'<br>
tprnfor = .true.<br>
prefix = 'ni'<br>
disk_io = 'medium'<br>
/<br>
&SYSTEM<br>
ibrav = 0<br>
tot_charge = 0.0<br>
ecutwfc = 60<br>
ecutrho = 480<br>
occupations = 'smearing'<br>
degauss = 0.01<br>
smearing = 'cold'<br>
nspin = 2<br>
starting_magnetization(1) = 0.1<br>
starting_magnetization(2) = 0.05<br>
ntyp = 2<br>
nat = 21<br>
assume_isolated = ?esm?<br>
esm_bc = ?bc1"<br>
/<br>
&ELECTRONS<br>
electron_maxstep = 140<br>
conv_thr = 5e-07<br>
mixing_mode = 'local-TF'<br>
mixing_beta = 0.35<br>
/<br>
&IONS<br>
/<br>
&CELL<br>
/<br>
&FCP<br>
/<br>
&RISM<br>
/<br>
ATOMIC_SPECIES<br>
Ni 58.6934 ni_pbe_v1.4.uspp.F.UPF<br>
O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF<br>
<br>
K_POINTS automatic<br>
8 8 1 0 0 0<br>
<br>
CELL_PARAMETERS angstrom<br>
4.91924845200000 0.00000000000000 0.00000000000000<br>
0.00000000000000 4.26407935200000 0.00000000000000<br>
0.00000000000000 0.00000000000000 38.12909179000000<br>
<br>
ATOMIC_POSITIONS angstrom<br>
Ni 0.0000000000 1.4211878523 -4.0582532728<br>
Ni 2.4596242259 1.4211624912 -4.0577988855<br>
Ni 1.2297533883 3.5531896980 -4.0580039700<br>
Ni 3.6894950634 3.5531896980 -4.0580039700<br>
Ni 0.0000000000 -0.0002275869 -2.0399829961<br>
Ni 2.4596242259 -0.0004633577 -2.0398587341<br>
Ni 1.2297600054 2.1316523283 -2.0398809668<br>
Ni 3.6894884463 2.1316523283 -2.0398809668<br>
Ni 1.2297939656 0.7106749772 -0.0003039387<br>
Ni 3.6894544861 0.7106749772 -0.0003039387<br>
Ni 0.0000000000 2.8427666145 -0.0003650299<br>
Ni 2.4596242259 2.8426226531 -0.0003358240<br>
Ni 0.0000000000 1.4218216990 2.0398461411<br>
Ni 2.4596242259 1.4216879503 2.0398868415<br>
Ni 1.2298209026 3.5537939250 2.0396890027<br>
Ni 3.6894275491 3.5537939250 2.0396890027<br>
Ni 0.0000000000 0.0001249977 4.0582271565<br>
Ni 2.4596242259 0.0001879880 4.0585539307<br>
Ni 1.2298761499 2.1322507207 4.0585402091<br>
Ni 3.6893723018 2.1322507207 4.0585402091<br>
O 1.2445079349 0.7185169912 5.5585539307<br>
<br>
<br>
Best regards,<br>
Tom Demeyere<br>
<br>
<br>
<br>
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