Dear users,
I am running a vc-relax calculation on Si.
I need to impose the cell vectors coordinates (bravais lattice is not enough),
therefore I set ibrav = 0 and the coordinates explicitly.
Even though the cell_factor variable is imposed, I get a suspicious message:
"Warning: card CELL_FACTOR = 2 ignored"
In some cases, the calculation goes through and the cell evolves correctly (so
not a big deal, just a warning).
In other cases I get an error such as:
" Not enough space allocated for radial FFT: try restarting with a larger
cell_factor."
but now changing the cell_factor is of no help!!
I have tried upper/lower case, insert a supplementary slash sign before "ATOMIC
SPECIES" and so on. Nothing worked.
Thanks in advance.
Please find below the input file (for the crashing case):
&CONTROL
calculation = 'vc-relax'
etot_conv_thr = 1.0D-4
forc_conv_thr = 1.0D-3
outdir = './out/'
pseudo_dir = '/users/mdigenna/pspfiles/QE/SSSP_eff_PBE'
restart_mode = 'from_scratch'
verbosity = 'high'
wf_collect = .true
/
&SYSTEM
degauss = 0.001
ecutrho = 240
ecutwfc = 20
nat = 2
ntyp = 1
occupations = smearing
smearing = m-v
nbnd = 10
ibrav = 0
/
&ELECTRONS
conv_thr = 1.e-6
/
&ions/
&cell/
cell_factor = 2
ATOMIC_SPECIES
Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom
Si 1.65012877 3.40734966 5.34651599
Si 0.54892697 1.46693091 0.09970006
K_POINTS automatic
1 1 1 0 0 0
CELL_PARAMETERS angstrom
2.42495529e+00 -1.70462702e-03 -1.07846112e-03
-3.48138289e-03 5.35177562e+00 1.08773135e-02
-2.51259083e-03 1.16376387e-02 5.98103881e+00
Marco Di Gennaro, Dr.
Nccr MARVEL - University of Basel
Phone +41 61 267 3846
Klingelbergstrasse 80, Office 5.10
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