3
$\begingroup$

I would like to perform a "vc-relax" calculation on a simple 3x4x5 $\ce{Pt}111$ slab, this calculation is running well but as soon as I add the ESM keyword it crashes at the first SCF iteration of the second BFGS step.

&CONTROL
  calculation = 'vc-relax'
  etot_conv_thr = 1.0000000000d-05
  forc_conv_thr = 5.0000000000d-04
  pseudo_dir = 'XXXXXXXXXXXX/PseudoPotentials'
  tprnfor = .true.
  tstress = .true.
/
&SYSTEM
  degauss = 0.015
  ecutrho = 440
  ecutwfc = 55
  ibrav = 8
  A = 8.3155757468
  B = 9.6019997917
  C = 29
  nat = 60
  nosym = .true.
  ntyp = 1
  occupations = 'smearing'
  smearing = 'cold'
  input_dft = "rpbe"
  assume_isolated = "esm"
  esm_bc = "bc1"
  esm_w = 0.0
/
&ELECTRONS
  conv_thr = 5D-8
  mixing_mode = "local-TF"
  mixing_beta = 0.3
/
&IONS
  ion_dynamics = "bfgs"
/
&CELL
  cell_dynamics = "bfgs"
  press_conv_thr = 0.5
  cell_dofree = "xy"
/
ATOMIC_SPECIES
Pt 195.084 Pt.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom
Pt       0.00000000       1.60034000      -4.52643000
Pt       2.77186000       1.60034000      -4.52643000
Pt       5.54371000       1.60034000      -4.52643000
Pt       1.38593000       4.00084000      -4.52643000
Pt       4.15778000       4.00084000      -4.52643000
Pt       6.92964000       4.00084000      -4.52643000
Pt       0.00000000       6.40134000      -4.52643000
Pt       2.77186000       6.40134000      -4.52643000
Pt       5.54371000       6.40134000      -4.52643000
Pt       1.38593000       8.80184000      -4.52643000
Pt       4.15778000       8.80184000      -4.52643000
Pt       6.92964000       8.80184000      -4.52643000
Pt       0.00000000       0.00000000      -2.26321000
Pt       2.77186000       0.00000000      -2.26321000
Pt       5.54371000       0.00000000      -2.26321000
Pt       1.38593000       2.40050000      -2.26321000
Pt       4.15778000       2.40050000      -2.26321000
Pt       6.92964000       2.40050000      -2.26321000
Pt       0.00000000       4.80100000      -2.26321000
Pt       2.77186000       4.80100000      -2.26321000
Pt       5.54371000       4.80100000      -2.26321000
Pt       1.38593000       7.20150000      -2.26321000
Pt       4.15778000       7.20150000      -2.26321000
Pt       6.92964000       7.20150000      -2.26321000
Pt       1.38593000       0.80017000       0.00000000
Pt       4.15778000       0.80017000       0.00000000
Pt       6.92964000       0.80017000       0.00000000
Pt       0.00000000       3.20067000       0.00000000
Pt       2.77186000       3.20067000       0.00000000
Pt       5.54371000       3.20067000       0.00000000
Pt       1.38593000       5.60117000       0.00000000
Pt       4.15778000       5.60117000       0.00000000
Pt       6.92964000       5.60117000       0.00000000
Pt       0.00000000       8.00167000       0.00000000
Pt       2.77186000       8.00167000       0.00000000
Pt       5.54371000       8.00167000       0.00000000
Pt       0.00000000       1.60034000       2.26321000
Pt       2.77186000       1.60034000       2.26321000
Pt       5.54371000       1.60034000       2.26321000
Pt       1.38593000       4.00084000       2.26321000
Pt       4.15778000       4.00084000       2.26321000
Pt       6.92964000       4.00084000       2.26321000
Pt       0.00000000       6.40134000       2.26321000
Pt       2.77186000       6.40134000       2.26321000
Pt       5.54371000       6.40134000       2.26321000
Pt       1.38593000       8.80184000       2.26321000
Pt       4.15778000       8.80184000       2.26321000
Pt       6.92964000       8.80184000       2.26321000
Pt       0.00000000       0.00000000       4.52643000
Pt       2.77186000       0.00000000       4.52643000
Pt       5.54371000       0.00000000       4.52643000
Pt       1.38593000       2.40050000       4.52643000
Pt       4.15778000       2.40050000       4.52643000
Pt       6.92964000       2.40050000       4.52643000
Pt       0.00000000       4.80100000       4.52643000
Pt       2.77186000       4.80100000       4.52643000
Pt       5.54371000       4.80100000       4.52643000
Pt       1.38593000       7.20150000       4.52643000
Pt       4.15778000       7.20150000       4.52643000
Pt       6.92964000       7.20150000       4.52643000
K_POINTS automatic
4 3 1 1 1 0

I looked on the Quantum Espresso mailing list and tried a few other options: increase vacuum, increase ecut, increase nbnd... nothing is working so far.

Could someone help here?

$\endgroup$
4
  • $\begingroup$ Can you report the error message that you got when the calculation failed? $\endgroup$
    – Tyberius
    Commented Oct 1, 2021 at 16:44
  • $\begingroup$ @Tyberius "Too many bands are not converged", also I would like to add that it doesn't happen when only the ions are relaxed. $\endgroup$
    – Okano
    Commented Oct 1, 2021 at 19:24
  • 1
    $\begingroup$ I'm not a QE expert, but are you making sure you only optimise the in-plane lattice vectors? If you try to optimise the vacuum gap you won't get meaningful results. $\endgroup$ Commented Oct 9, 2021 at 22:10
  • $\begingroup$ This questions seems to be abandoned. It can be reopened if the OP addresses suggestions in the comments or someone would like to provide an answer. $\endgroup$
    – Tyberius
    Commented Nov 29, 2021 at 18:54

0

Browse other questions tagged .