outputformats.rst

+------------------------+------------------------------------------+-----------------------------------------------------------------------------------------+-----------+-----------+-----------+ | generic | +------------------------+------------------------------------------+-----------------------------------------------------------------------------------------+-----------+-----------+-----------+ | tag | dimension | description | VASP | SPHInX | LAMMPS | +========================+==========================================+=========================================================================================+===========+===========+===========+ | time | N_step | simulation time ( fs ) | | | x | +------------------------+------------------------------------------+-----------------------------------------------------------------------------------------+-----------+-----------+-----------+ | steps | N_step | time steps | | | x | +------------------------+------------------------------------------+-----------------------------------------------------------------------------------------+-----------+-----------+-----------+ | unwrapped_positions | N_step x N_atom x 3 | unwrapped atom coordinates ( Å ) | x | x | x | +------------------------+------------------------------------------+-----------------------------------------------------------------------------------------+-----------+-----------+-----------+ | positions | N_step x N_atom x 3 | wrapped atom coordinates ( Å ) | x | x | x | +------------------------+------------------------------------------+-----------------------------------------------------------------------------------------+-----------+-----------+-----------+ | velocities | N_step x N_atom x 3 | velocity of each atom ( Å/fs ) | | | | +------------------------+------------------------------------------+-----------------------------------------------------------------------------------------+-----------+-----------+-----------+ | forces | N_step x N_atom x 3 | force on each atom ( eV/Å ) | x | x | x | +------------------------+------------------------------------------+-----------------------------------------------------------------------------------------+-----------+-----------+-----------+ | cells | N_step x 3 x 3 | cell dimensions (cf. VASP website) ( Å ) | x | x | x | +------------------------+------------------------------------------+-----------------------------------------------------------------------------------------+-----------+-----------+-----------+ | energy_tot | N_step | total energy of the system ( eV ) | x | x | x | +------------------------+------------------------------------------+-----------------------------------------------------------------------------------------+-----------+-----------+-----------+ | energy_kin | N_step | kinetic energy of the system ( eV ) | x | | | +------------------------+------------------------------------------+-----------------------------------------------------------------------------------------+-----------+-----------+-----------+ | energy_pot | N_step | potential energy of the system ( eV ) | x | | | +------------------------+------------------------------------------+-----------------------------------------------------------------------------------------+-----------+-----------+-----------+ | pressures | N_step x 3 x 3 | pressures ( GPa ) | | | x | +------------------------+------------------------------------------+-----------------------------------------------------------------------------------------+-----------+-----------+-----------+ | temperature | N_step | temperature ( K ) | x | | x | +------------------------+------------------------------------------+-----------------------------------------------------------------------------------------+-----------+-----------+-----------+ | volume | N_step ? | supercell volume ( ų ) | x | x | x | +------------------------+------------------------------------------+-----------------------------------------------------------------------------------------+-----------+-----------+-----------+ | atom_voronoi | N_step x N_atom | Voronoi volume of each atom ( ų ) | | | | +------------------------+------------------------------------------+-----------------------------------------------------------------------------------------+-----------+-----------+-----------+ | atom_stress | N_step x N_atom x 3 x 3 | stress per atom x atomic volume ( eV ) | | | x | +------------------------+------------------------------------------+-----------------------------------------------------------------------------------------+-----------+-----------+-----------+ | atom_centro | N_step x N_atom | centro-symmetry parameter ( Ų ) | | | | +------------------------+------------------------------------------+-----------------------------------------------------------------------------------------+-----------+-----------+-----------+ | atom_displace | N_step x N_atom x 3 | displacement of each atom with respect to the initial position ( Å ) | | | | +------------------------+------------------------------------------+-----------------------------------------------------------------------------------------+-----------+-----------+-----------+ | computation_time | N_step | computation time of the simulation ( s ) | | x | | +------------------------+------------------------------------------+-----------------------------------------------------------------------------------------+-----------+-----------+-----------+

+------------------------+---------------------------------------------------------------+---------------------------------------------------------------------+-----------+-----------+-----------+ | dft | +------------------------+---------------------------------------------------------------+---------------------------------------------------------------------+-----------+-----------+-----------+ | tag | dimension | description | VASP | SPHInX | LAMMPS | +========================+===============================================================+=====================================================================+===========+===========+===========+ | (scf_)energy_int | N_step | internal energy ( eV ) | | x | | +------------------------+---------------------------------------------------------------+---------------------------------------------------------------------+-----------+-----------+-----------+ | (scf_)energy_free | N_step | free energy, same as energy_tot in generic ( eV ) | x | x | | +------------------------+---------------------------------------------------------------+---------------------------------------------------------------------+-----------+-----------+-----------+ | (scf_)energy_zero | N_step | extrapolated energy, sigma → 0 ( eV ) | x | x | | +------------------------+---------------------------------------------------------------+---------------------------------------------------------------------+-----------+-----------+-----------+ | (scf_)energy_band | N_step | band gap energy ( eV ) | | x | | +------------------------+---------------------------------------------------------------+---------------------------------------------------------------------+-----------+-----------+-----------+ | (scf_)residue | N_step ( x 2 ) | energy residue ( eV ) | | x | | +------------------------+---------------------------------------------------------------+---------------------------------------------------------------------+-----------+-----------+-----------+ | atoms(scf_)spins | N_step x N_atom | spin moment of each atom ( Bohr magneton ) | | x | | +------------------------+---------------------------------------------------------------+---------------------------------------------------------------------+-----------+-----------+-----------+ | (scf_)magnetic_forces | N_step x N_atom | spin forces ? ( eV/Bohr magneton ) | | x | | +------------------------+---------------------------------------------------------------+---------------------------------------------------------------------+-----------+-----------+-----------+ | atom_spin_constraints | N_step x N_atom | spin constraints ( Bohr magneton ) | | x | | +------------------------+---------------------------------------------------------------+---------------------------------------------------------------------+-----------+-----------+-----------+ | bands_e_fermi | N_step | fermi energy ( eV ) | | x | | +------------------------+---------------------------------------------------------------+---------------------------------------------------------------------+-----------+-----------+-----------+ | bands_occ | N_step ( x 2 ) x N_k x N_states | occupancy | | x | | +------------------------+---------------------------------------------------------------+---------------------------------------------------------------------+-----------+-----------+-----------+ | bands_k_weights | N_k | weight of each k point | | x | | +------------------------+---------------------------------------------------------------+---------------------------------------------------------------------+-----------+-----------+-----------+ | bands_eigen_values | N_step ( x 2 ) x N_k x N_states | eigenspectrums ( eV ) | | x | | +------------------------+---------------------------------------------------------------+---------------------------------------------------------------------+-----------+-----------+-----------+ | scf_convergence | N_step | convergence of each ionic step | | x | | +------------------------+---------------------------------------------------------------+---------------------------------------------------------------------+-----------+-----------+-----------+

• N_step refers to ionic steps and not electronic steps
• properties preceded by scf_ contain the values of each electronic step except for scf_convergence
• ( x 2 ) refers to the additional column which appears only in magnetic calculations
• if the crosses under VASP, SPHInX or LAMMPS are missing, the corresponding properties are not implemented