---------- Forwarded message ---------
From: <[email protected]>
Date: Mon, 18 Aug, 2025, 23:42
Subject: Original Symmetry Operations not satisfied
Dear Members,
I try to do the geometry optimisation of Zn (001) plane, with a cut-off
work function of 110, cut-off charge 450. kpoints 993. I have received this
error."Error in routine checkallsym (1): some of the original symmetry
operations not satisfied. Please find the below pested input script
&CONTROL
calculation = "vc-relax"
forc_conv_thr = 1.00000e-02
max_seconds = 1.03680e+07
nstep = 201
pseudo_dir = "/home/sbagchi/pseudopot"
tprnfor = .TRUE.
tstress = .TRUE.
/
&SYSTEM
a = 5.22872e+00
c = 4.24366e+01
degauss = 1.00000e-02
ecutrho = 4.50000e+02
ecutwfc = 1.10000e+02
ibrav = 4
nat = 8
ntyp = 1
occupations = "smearing"
smearing = "fermi-dirac"
/
&ELECTRONS
conv_thr = 1.00000e-06
electron_maxstep = 200
mixing_beta = 7.00000e-01
startingpot = "atomic"
startingwfc = "atomic+random"
/
&IONS
ion_dynamics = "bfgs"
/
&CELL
cell_dynamics = "bfgs"
press_conv_thr = 5.00000e-01
/
K_POINTS {automatic}
9 9 3 0 0 0
ATOMIC_SPECIES
Zn 65.39000 Zn.pbe-dn-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS {angstrom}
Zn 1.307180 0.754701 22.436581
Zn -0.000000 1.509401 20.000000 0 0 0
Zn 0.000000 3.018803 22.436581
Zn -1.307180 3.773503 20.000000 0 0 0
Zn 3.921540 0.754701 22.436581
Zn 2.614360 1.509401 20.000000 0 0 0
Zn 2.614360 3.018803 22.436581
Zn 1.307180 3.773503 20.000000 0 0 0
Thanks and regards
Tubai Chowdhury
Phd Student
CSIR NCL Pune India
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