[QE-users] Nickel slab not converging with SSSP efficiency.

Fri Aug 9 17:20:29 CEST 2024

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 <T.Demeyere at soton.ac.uk>
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: [QE-users] Nickel slab not converging with SSSP efficiency.
Message-ID: <5044D633-EDF0-4301-9480-F074F3CED712 at soton.ac.uk>
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

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