[Wien] Lattice thermal conductivity

[Gavin Abo]

As far as I currently know, no one has implemented a lattice thermal 
conductivity calculation for WIEN2k and made software for it available 
in the public domain yet.

Though, it has been done with other DFT software such as VASP [1] and 
Quantum Espresso (QE) [2,3] by interfacing it with software such as 
phono3py [4].  Unfortunately, it likely is not implemented in phono3py 
as mentioned at [5-7]. As given in [8], there is ALAMODE, PhonTS, and 
ShengBTE. ShengBTE lists VASP and QE but not WIEN2k at [9]. PhonTS also 
lists VASP and QE but not WIEN2k at [10].  The ALAMODE 1.0.2 
documentation [11] has on page 3:

/In addition to the above requirements, users have to get and install a 
first-principles package (such as VASP, Wien2k,QUANTUM-ESPRESSO, or 
xTAPP) or another force field package (such as LAMMPS) by themselves in 
order to compute harmonic and anharmonic force constants./

However, if you look at the latest documentation [12] (for currently 
version 1.1.0) it no longer lists WIEN2k, just:

/Interface to VASP, Quantum-ESPRESSO, xTAPP, and LAMMPS codes/

[1] https://www.vasp.at/
[2] https://www.quantum-espresso.org/
[3] https://doi.org/10.1016/j.rinp.2018.06.053 
<https://doi.org/10.1016/j.rinp.2018.06.053>
[4] https://phonopy.github.io/phono3py/interfaces.html
[5] https://sourceforge.net/p/phonopy/mailman/message/35680830/
[6] https://sourceforge.net/p/phonopy/mailman/message/35579734/
[7] https://sourceforge.net/p/phonopy/mailman/message/37091926/
[8] https://arxiv.org/abs/1704.04142v1
[9] http://www.shengbte.org/
[10] https://phonts.mse.ufl.edu/
[11] https://alamode.readthedocs.io/_/downloads/en/v.1.0.2/pdf/
[12] https://alamode.readthedocs.io/en/latest/intro.html#features

On 8/23/2020 11:03 AM, Peeyush Kumar Kamlesh wrote:
> Hello everyone!
> Greetings of the day!
> Please suggest any package by which I can calculate lattice thermal 
> conductivity using WIEN2k.
>
> best regards
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