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
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