Slide 21
Slide 21 text
MRS Fall 2024
virtualatoms.org
structure, dir_name
structure, dir_name
dir_name, structure structure
dir_name, structure
stress, structure
dir_name, structure
dir_name, structure
dir_name
dir_name
output
output
raw
normalmode_frequencies, structure, 'born', normalmode_eigenvecs epsilon_ionic, epsilon_static
epsilon_static
'frequency'
'ibands'
'dir_name'
dir_name, structure
dir_name
output
'dir_name' output
hse tight relax 1
hse tight relax 2
hse static
dense uniform generate_elastic_deformations
run_elastic_deformations
fit_elastic_tensor
dielectric
bulk static deformation
generate_wavefunction_coefficients
amset
calculate_polar_phonon_frequency sum
calculate_deformation_potentials
run_amset_deformations
Workflows translate into a series of low-level tasks
Example: electronic transport
with VASP and AMSET