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?
