Dear Tom, I have never used assume_isolated = 'esm', but I would shift the slab z coordinates so it appears near the supercell center.
I have no idea why the SCF calculation converged with ONCV and not with the SSSP pseudopotentials. Do the results (DOS, relaxation, magnetization) that converged with ONCV pseudos make sense? I would also consider increasing starting_magnetization(1) = 0.9 or so. Best wishes Eduardo A. Menéndez Proupin Departamento de Física Aplicada I Universidad de Sevilla Teléfono: +34 9554 20231 https://personal.us.es/emenendez/ https://personal.us.es/emenendez/docencia/ ________________________________ Date: Thu, 8 Aug 2024 21:54:31 +0000 From: Tom Demeyere <[email protected]> To: Quantum ESPRESSO users Forum <[email protected]> Subject: [QE-users] Nickel slab not converging with SSSP efficiency. Message-ID: <[email protected]> Content-Type: text/plain; charset="utf-8" Dear users and developers, Today I attempted to perform small calculations on pure transition metal slabs (Pt, Ni, Pd,?) with an oxygen adsorbed. 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. The problem is not present when using the ONCV (NCP) PPs, even with the various ?assume_isolated?. Would someone be able to diagnose the problem? (lowering mixing_beta does not help). Thanks &CONTROL calculation = 'relax' tprnfor = .true. prefix = 'ni' disk_io = 'medium' / &SYSTEM ibrav = 0 tot_charge = 0.0 ecutwfc = 60 ecutrho = 480 occupations = 'smearing' degauss = 0.01 smearing = 'cold' nspin = 2 starting_magnetization(1) = 0.1 starting_magnetization(2) = 0.05 ntyp = 2 nat = 21 assume_isolated = ?esm? esm_bc = ?bc1" / &ELECTRONS electron_maxstep = 140 conv_thr = 5e-07 mixing_mode = 'local-TF' mixing_beta = 0.35 / &IONS / &CELL / &FCP / &RISM / ATOMIC_SPECIES Ni 58.6934 ni_pbe_v1.4.uspp.F.UPF O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF K_POINTS automatic 8 8 1 0 0 0 CELL_PARAMETERS angstrom 4.91924845200000 0.00000000000000 0.00000000000000 0.00000000000000 4.26407935200000 0.00000000000000 0.00000000000000 0.00000000000000 38.12909179000000 ATOMIC_POSITIONS angstrom Ni 0.0000000000 1.4211878523 -4.0582532728 Ni 2.4596242259 1.4211624912 -4.0577988855 Ni 1.2297533883 3.5531896980 -4.0580039700 Ni 3.6894950634 3.5531896980 -4.0580039700 Ni 0.0000000000 -0.0002275869 -2.0399829961 Ni 2.4596242259 -0.0004633577 -2.0398587341 Ni 1.2297600054 2.1316523283 -2.0398809668 Ni 3.6894884463 2.1316523283 -2.0398809668 Ni 1.2297939656 0.7106749772 -0.0003039387 Ni 3.6894544861 0.7106749772 -0.0003039387 Ni 0.0000000000 2.8427666145 -0.0003650299 Ni 2.4596242259 2.8426226531 -0.0003358240 Ni 0.0000000000 1.4218216990 2.0398461411 Ni 2.4596242259 1.4216879503 2.0398868415 Ni 1.2298209026 3.5537939250 2.0396890027 Ni 3.6894275491 3.5537939250 2.0396890027 Ni 0.0000000000 0.0001249977 4.0582271565 Ni 2.4596242259 0.0001879880 4.0585539307 Ni 1.2298761499 2.1322507207 4.0585402091 Ni 3.6893723018 2.1322507207 4.0585402091 O 1.2445079349 0.7185169912 5.5585539307 Best regards, Tom Demeyere -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20240808/5f90d16f/attachment-0001.html> ------------------------------ Subject: Digest Footer _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples. _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users ------------------------------ End of users Digest, Vol 205, Issue 6 *************************************
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