Hi Nwchem users and developers
I am having issues with running metadynamics calculation due wrong geometry conversion for angstrom to a.u. Below are the input and output geometry after conversion.
- input geometry
geometry units angstrom nocenter noautosym noautoz print xyz
O 1.8721262729142700 2.6772977892108072 3.0457634041233832
H 1.8721262729142700 3.4405367892108294 2.4494544041234025 mass 2.0
H 1.8721262729142700 1.9140587892107965 2.4494544041234025 mass 2.0
O 3.0007245151628497 1.6057278693301698 1.2975208145820827
H 3.0007245151628497 2.3689668693301926 0.7012118145821018 mass 2.0
H 3.0007245151628497 0.8424888693301587 0.7012118145821018 mass 2.0
end
- set nwpw:cif_filename neptunium4
nwpw
np_dimensions -1 4
xc xperdew91
simulation_cell units angstroms
boundary_conditions periodic
lattice
lat_a 3.91
lat_b 3.91
lat_c 3.91
end
- Output geometry after conversion to AU
atomic composition:
O : 2 H : 4
initial position of ions:
1 O ( 3.53781 -2.32947 -1.63317 ) - atomic mass= 15.995
2 H ( 3.53781 -0.88716 -2.76003 ) - atomic mass= 2.000
3 H ( 3.53781 3.61705 -2.76003 ) - atomic mass= 2.000
4 O ( -1.71828 3.03439 2.45196 ) - atomic mass= 15.995
5 H ( -1.71828 -2.91213 1.32510 ) - atomic mass= 2.000
6 H ( -1.71828 1.59207 1.32510 ) - atomic mass= 2.000
- The right geometry output after conversion
O 3.53781 5.05936 5.755659
H 3.53781 6.50167 4.628799
H 3.53781 3.61705 4.628799
O 5.67055 3.03439 2.451960
H 5.67055 4.47669 1.325100
H 5.67055 1.59207 1.325100
The wrong geometry conversion causes error in the metadynamics calculations because the metadynamics calculation is done with a wrong geometry. Please I need help with fixing the error.
|