RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density functional theory and uses a real space basis and pseudopotentials.
I have included in my input file atomic coordinates in Angstrooms and lattice information Bohrs as follows:
==========================================
Units for bravais_lattice_type and atoms
crds_units= "Angstrom"
lattice_units = "Bohr"
bravais_lattice_type="Cubic Primitive"
Lattice constants
a_length="80.0"
b_length="80.0"
c_length="80.0"
wavefunction_grid="160 160 160"
================================
Although, the "lattice_units" is clearly read in, as indicate in my "input.00.options" file, but the logfile shows that the lattice units are actually set in Angstrooms.
=========
Grid Points
X: Total: 160 Per PE: 14 Spacing:0.945 a0
Y: Total: 160 Per PE: 27 Spacing:0.945 a0
Z: Total: 160 Per PE: 40 Spacing:0.945 a0
=========
I expected spacing = 0.5 a0 not 0.945 a0.
This issue only happens when crds_units are set to Angstroms. That is the "lattice_units" option is ignored and the same units are used for lattice/grid as for atomic coordinates.
WenchangLu
commented
1 year ago
I have included in my input file atomic coordinates in Angstrooms and lattice information Bohrs as follows:
==========================================
Units for bravais_lattice_type and atoms
crds_units= "Angstrom" lattice_units = "Bohr"
bravais_lattice_type="Cubic Primitive"
Lattice constants
a_length="80.0" b_length="80.0" c_length="80.0"
wavefunction_grid="160 160 160"
================================
Although, the "lattice_units" is clearly read in, as indicate in my "input.00.options" file, but the logfile shows that the lattice units are actually set in Angstrooms.
=========
Grid Points X: Total: 160 Per PE: 14 Spacing:0.945 a0 Y: Total: 160 Per PE: 27 Spacing:0.945 a0 Z: Total: 160 Per PE: 40 Spacing:0.945 a0
=========
I expected spacing = 0.5 a0 not 0.945 a0. This issue only happens when crds_units are set to Angstroms. That is the "lattice_units" option is ignored and the same units are used for lattice/grid as for atomic coordinates.