Data of "Superconductivity in antiperovskites" by Noah Hoffmann, Tiago F. T.
Cerqueira, Jonathan Schmidt, and Miguel A. L. Marques
The .tar.gz files include the ground state and electron-phonon calculations
for inverted perovskites performed with quantum espresso. Due to the large
size of the files, we only preserved the inputs and most important
outputs. The files include the following:
* LDA_TRAINING.tar.gz LDA calculations for the training set (4x4x4
q-points) for dynamically stable compounds
* LDA_TRAINING_IMAG.tar.gz LDA calculations for the training set (4x4x4
q-points) for dynamically unstable compounds
* LDA_VALIDATION.tar.gz LDA calculations for the validation set (4x4x4
q-points) for dynamically stable compounds
* LDA_VALIDATION_IMAG.tar.gz LDA calculations for the validation set (4x4x4
q-points) for dynamically unstable compounds
* LDA_QPT8.tar.gz LDA calculations for selected compounds with
8x8x8 q-points
* PBE_DONE.tar.gz PBE calculations for selected compounds (4x4x4
q-points) for dynamically stable compounds
* PBE_IMAG.tar.gz PBE calculations for selected compounds (4x4x4
q-points) for dynamically unstable compounds
* PBE_QPT8.tar.gz PBE calculations for selected compounds with
8x8x8 q-points
Note that for some of the compounds with imaginary phonon frequencies, the
phonon runs were stopped before completing all q-points. The most important
files are:
run_phonons.log Information on the convergence
scf.in Input file for the ground-state calculation
geo_opt.out Output of the geometry optimization run
scf-08.out Output of the SCF calculation with a 8x8x8 k-grid
scf-24.out Output of the SCF calculation with a 24x24x24 k-grid
ph.in Input file for the phonon calculation
ph.out Output of the phonon calculation. This file may not contain
information for all q-points for calculations that had to
be restarted
spg221.el-dos Electronic density of states
spg221.ph-dos Phonon density of states
spg221.dyn* Dynamical matrix for each q-point
a2F.dos* Eliashberg a2F(w) function for each q-point
lambda Eliashberg lambda calculated for different smearings