The thermo-physical properties presented in this paper
for ThN can be reproduced using ShengBTE software and the command:
srun ShengBTE 2 > BTE.err > BTE.out
with the following files included:
Note that all properties of ThN are evaluated
correctly while the lattice thermal conductivity is accidentally reduced by disorientation
between the defined vectors for primitive cell in CONTROL file and used in
calculations of fc2. Additionally nine runs for altogether of 108 displacements
were calculated using compromised number of symmetry operation due to the simultaneous
multiple runs in array. These accidently introduced modifications lead to the
low lattice assisted conductivity, which is in agreement with experiment while
the corrected calculations over predicts thermal conductivity by order of
magnitude, which may be probably measured for a pure single crystals of ThN.