You should use fixed-cell, not variable-cell structural optimization
('relax', not 'vc-relax').
Paolo
On 8/20/2025 8:23 AM, TUBAI CHOWDHURY wrote:
Respected Sir and Dear members,
Thank you for your suggestions, I have made the changes in the input
file mentioned by you, but still the error is the same for
your reference to the last part of the output file pasted below.
"BFGS Geometry Optimization
number of scf cycles = 1
number of bfgs steps = 0
enthalpy new = -1186.7039810113 Ry
new trust radius = 0.0091275601 bohr
new conv_thr = 0.0000010000 Ry
new unit-cell volume = 6776.26025 a.u.^3 ( 1004.13816 Ang^3 )
density = 0.86508 g/cm^3
CELL_PARAMETERS (alat= 9.88084883)
0.999445763 0.000000000 0.000000000
-0.499722882 0.865545421 0.000000000
0.000000000 0.000000000 8.120040938
ATOMIC_POSITIONS (angstrom)
Zn 1.3064586189 0.7542845103 22.4515651505
Zn 0.0000000000 1.5085680211 20.0098124980 1
1 0
Zn 0.0000000000 3.0171298681 22.4515641811
Zn -1.3064524064 3.7714097921 20.0098124980 1
1 0
Zn 3.9193634317 0.7542845103 22.4515651505
Zn 2.6129110253 1.5085644343 20.0098124980 1
1 0
Zn 2.6129110253 3.0171262813 22.4515651505
Zn 1.3064524064 3.7714097921 20.0098124980 1
1 0
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%
Error in routine checkallsym (1):
some of the original symmetry operations not satisfied
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%%%
stopping ..."
input file is pasted below
"&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 = 4.40000e+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 1 1 0
Zn 0.000000 3.018803 22.436581
Zn -1.307180 3.773503 20.000000 1 1 0
Zn 3.921540 0.754701 22.436581
Zn 2.614360 1.509401 20.000000 1 1 0
Zn 2.614360 3.018803 22.436581
Zn 1.307180 3.773503 20.000000 1 1 0"
kindly suggest to us how the problem can be resolved?
Thanks and regards
Tubai Chowdhury
CSIR NCL Pune, India
On Tue, Aug 19, 2025 at 2:20 PM Paolo Giannozzi
<[email protected] <mailto:[email protected]>> wrote:
On 8/19/2025 12:57 AM, TUBAI CHOWDHURY wrote:
> I try to do the geometry optimisation of Zn (001) plane,
> with a cut-off work function of 110, cut-off charge 450
if you use 440 Ry (4*wave-function cutoff, not "work function") as
cutoff for charges, you have a single FFT grid. If you use 450 Ry, you
have two FFT grids and additional computations. I do not see any
advantage in using for the charge a slightly larger cutoff than the
default (4*Ecut wfc).
> "Error in routine checkallsym (1): some of the original symmetry
operations not satisfied"
if you set constraints on atomic positions, you have to ensure that
they
do not break the symmetry. Your constraints do. Presumably you should
replace "0 0 0" below with "1 1 0", that is: keep z coordinate fixed,
leave x and y free
> 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
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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