Hello all,
I am trying to run an nscf calculation with ESM bc1. I have a PZT slab
with vacuum on each side and I trying to calculate the bands on a kpoint
path Gamma-X-M-Gamma. The trouble is that I get the following error:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 46
from esm_check : error # 1
incorrect k-point for ESM
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
What does that mean? Is there a condition for the kpoints with ESM? I
couldn't find anything in the documentation.
Regards,
Lucian
P.S.: Here is the input file:
&control
calculation = 'nscf'
restart_mode = 'from_scratch'
prefix = 'pzt-up-optcorr-fr-kpdos'
disk_io = 'low'
etot_conv_thr = 1.e-3
forc_conv_thr = 1.e-3
verbosity = 'high'
pseudo_dir = 'pp/'
outdir = './out/'
/
&system
ibrav = 0
nat = 27
ntyp = 5
ecutwfc = 50
assume_isolated = 'esm'
esm_bc = 'bc1'
nbnd = 300
nosym = .true.
noinv = .true.
/
&electrons
diagonalization = 'paro'
mixing_beta = 0.70
mixing_mode = 'local-TF'
conv_thr = 1.e-8
electron_maxstep = 600
/
ATOMIC_SPECIES
Pb 1 Pb.upf
PZ 1 Ti0.8Zr0.2.upf
O 1 O.upf
LO 1 OF-0.319278.upf
RO 1 ON-0.319278.upf
CELL_PARAMETERS {angstrom}
3.8516995569 0.0000000000 0.0000000000
0.0000000000 3.8516995569 0.0000000000
0.0000000000 0.0000000000 40.6030336471
ATOMIC_POSITIONS {angstrom}
Pb 0.0000000000 0.0000000000 -10.2971834004
LO 1.9258497785 1.9258497785 -10.5083119438
PZ 1.9258497785 1.9258497785 -8.4030641558
O 0.0000000000 1.9258497785 -8.7024141796
O 1.9258497785 0.0000000000 -8.7024141796
Pb 0.0000000000 0.0000000000 -6.1873634539
O 1.9258497785 1.9258497785 -6.5299076754
PZ 1.9258497785 1.9258497785 -4.2556887409
O 0.0000000000 1.9258497785 -4.5611852844
O 1.9258497785 0.0000000000 -4.5611852844
Pb 0.0000000000 0.0000000000 -2.0660159494
O 1.9258497785 1.9258497785 -2.3985278555
PZ 1.9258497785 1.9258497785 -0.1323833847
O 0.0000000000 1.9258497785 -0.4381978719
O 1.9258497785 0.0000000000 -0.4381978719
Pb 0.0000000000 0.0000000000 2.0503335603
O 1.9258497785 1.9258497785 1.7208883025
PZ 1.9258497785 1.9258497785 3.9807168493
O 0.0000000000 1.9258497785 3.6783966538
O 1.9258497785 0.0000000000 3.6783966538
Pb 0.0000000000 0.0000000000 6.1765743814
O 1.9258497785 1.9258497785 5.8292851116
PZ 1.9258497785 1.9258497785 8.1994160903
O 0.0000000000 1.9258497785 7.8637032205
O 1.9258497785 0.0000000000 7.8637032205
Pb 0.0000000000 0.0000000000 10.0988353007
RO 1.9258497785 1.9258497785 10.0632983426
K_POINTS {crystal_b}
4
0.0 0.0 0.0 20 !Gamma
0.0 0.5 0.0 20 !X
0.5 0.5 0.0 20 !M
0.0 0.0 0.0 1 !Gamma
--
Dr. Lucian Dragos Filip
National Institute of Materials Physics
Atomistilor str. 405A, PO Box MG. 7
Magurele, 077125
Bucharest, Romania
E-mail: [email protected]
Website: https://lucianfilip.wordpress.com/
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