I think it is just a problem of memory: it's a rather big job
Paolo
PS: 'dft-d3' or 'DFT-D3', 'dft-D3' is not recognized (note the warning
in the output)
On 17/04/2024 11:20, Vor st via users wrote:
Dear users and developers,
&CONTROL
calculation = 'relax'
etot_conv_thr = 6.00d-05
forc_conv_thr = 1.00d-04
outdir = './out/'
prefix = 'aiida'
pseudo_dir = './pseudo/'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
tefield = .true.
dipfield = .true.
wf_collect = .true.
!max_seconds = 64800
/
&SYSTEM
degauss = 0.02
ecutrho = 5.00d+02
ecutwfc = 5.00d+01
ibrav = 0
nat = 192
!nosym = .true.
!nspin = 2
ntyp = 2
occupations = 'smearing'
smearing = 'gaussian'
vdw_corr = 'dft-D3'
edir = 3
emaxpos = 0.85
eopreg = 0.0357419858
eamp = 0.0
/
&ELECTRONS
!conv_thr = 1.20d-09
electron_maxstep = 300
mixing_beta = 4.00d-01
/
&ions
/
&cell
/
ATOMIC_SPECIES
O 15.9994 O.pbesol-n-kjpaw_psl.0.1.UPF
Ti 47.867 ti_pbesol_v1.4.uspp.F.UPF
ATOMIC_POSITIONS crystal
O 0.00 0.00 0.00 0 0 0
O 0.00 0.25 0.00 0 0 0
O 0.00 0.50 0.00 0 0 0
O 0.00 0.75 0.00 0 0 0
O 0.25 0.00 0.00 0 0 0
O 0.25 0.25 0.00 0 0 0
O 0.25 0.50 0.00 0 0 0
O 0.25 0.75 0.00 0 0 0
O 0.50 0.00 0.00 0 0 0
O 0.50 0.25 0.00 0 0 0
O 0.50 0.50 0.00 0 0 0
O 0.50 0.75 0.00 0 0 0
O 0.75 0.00 0.00 0 0 0
O 0.75 0.25 0.00 0 0 0
O 0.75 0.50 0.00 0 0 0
O 0.75 0.75 0.00 0 0 0
Ti 0.875000 0.00 0.014514 0 0 0
Ti 0.875000 0.25 0.014514 0 0 0
Ti 0.875000 0.50 0.014514 0 0 0
Ti 0.875000 0.75 0.014514 0 0 0
Ti 0.125000 0.00 0.014514 0 0 0
Ti 0.125000 0.25 0.014514 0 0 0
Ti 0.125000 0.50 0.014514 0 0 0
Ti 0.125000 0.75 0.014514 0 0 0
Ti 0.375000 0.00 0.014514 0 0 0
Ti 0.375000 0.25 0.014514 0 0 0
Ti 0.375000 0.50 0.014514 0 0 0
Ti 0.375000 0.75 0.014514 0 0 0
Ti 0.625000 0.00 0.014514 0 0 0
Ti 0.625000 0.25 0.014514 0 0 0
Ti 0.625000 0.50 0.014514 0 0 0
Ti 0.625000 0.75 0.014514 0 0 0
O 0.125000 0.125000 0.029028 0 0 0
O 0.125000 0.375000 0.029028 0 0 0
O 0.125000 0.625000 0.029028 0 0 0
O 0.125000 0.875000 0.029028 0 0 0
O 0.375000 0.125000 0.029028 0 0 0
O 0.375000 0.375000 0.029028 0 0 0
O 0.375000 0.625000 0.029028 0 0 0
O 0.375000 0.875000 0.029028 0 0 0
O 0.625000 0.125000 0.029028 0 0 0
O 0.625000 0.375000 0.029028 0 0 0
O 0.625000 0.625000 0.029028 0 0 0
O 0.625000 0.875000 0.029028 0 0 0
O 0.875000 0.125000 0.029028 0 0 0
O 0.875000 0.375000 0.029028 0 0 0
O 0.875000 0.625000 0.029028 0 0 0
O 0.875000 0.875000 0.029028 0 0 0
O 0.875000 0.00 0.085377 0 0 0
O 0.875000 0.25 0.085377 0 0 0
O 0.875000 0.50 0.085377 0 0 0
O 0.875000 0.75 0.085377 0 0 0
O 0.125000 0.00 0.085377 0 0 0
O 0.125000 0.25 0.085377 0 0 0
O 0.125000 0.50 0.085377 0 0 0
O 0.125000 0.75 0.085377 0 0 0
O 0.375000 0.00 0.085377 0 0 0
O 0.375000 0.25 0.085377 0 0
