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RMGDFT / rmgdft

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.
GNU General Public License v2.0
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units for coordinates in log file #56

Closed jjakowski closed 1 year ago

jjakowski commented 4 years ago

RMG converts internally atomic coordinates from Angstrooms to Bohr, which is the default unit for computations. However, it would be very useful if the coordinates in the original Angstroom units were also printed along with coordinates in Bohr, for verification and analysis purposes. Also, the actual units (bohr or angstrom) should be printed in the logfile to avoid confusion, for example:

Initial Ionic Positions And Displacements (Bohr) Species X Y Z dX dY dZ C 25.3293 22.9600 29.2070 0.0000 0.0000 0.0000 C 27.5363 22.9600 27.7857 0.0000 0.0000 0.0000 C 23.7313 25.1732 29.2251 0.0000 0.0000 0.0000 ..

WenchangLu commented 4 years ago

now initial atomic coordinates are printed in log file in both bohr and angstrom units.