JinSakai
JinSakai
After exporting this cif file into POSCAR, A 0.5000 0.000000 0.000000 0.000000 Biso 1.000000 A B 0.7500 0.333333 0.666667 0.000000 Biso 1.000000 B C 1.0 0.333333 0.000000 0.250000 Biso 1.000000...
In this POSCAR ,[POSCAR.zip](https://github.com/prisms-center/CASMcode/files/14144242/POSCAR.zip) symmetry is changing or lattice vector is changing while creating `prim.json` or following `prim.niggli.json` by , `ccasm init --prim POSCAR --write-prim`. That's why I am getting...
how to enumerate conventional unit cell instead of starting with primitive cell? suppose I have a vesta cif file for a conventional unit cell, now I want to enumerate that...
I started my enumeration with this [ [prim.json](https://github.com/user-attachments/files/16248360/prim.json) ](url) , with 9 types of atoms [C, Cl, F, H, Li, N, O, P, S,], except F,N I created vacancy on...
Hi all, I recently learned about SPORTRAN for calculating thermal conductivity via the Green-Kubo method. I’ve run an AIMD simulation in VASP (NVT ensemble) and would like to use SPORTRAN...
I’m trying to convert an AIMD trajectory (XDATCAR) to JSON format using pymatgen to analyze Van Hove correlation functions. I came across your notebook (https://github.com/materialsvirtuallab/matgenb/blob/master/notebooks/2016-09-08-Data-driven%20First%20Principles%20Methods%20for%20the%20Study%20and%20Design%20of%20Alkali%20Superionic%20Conductors%20Part%203%20-%20Diffusivity%20and%20Ionic%20Conductivity.ipynb) but wasn’t sure how the...
[lyc-output.txt](https://github.com/user-attachments/files/22125396/lyc-output.txt) [lyc.txt](https://github.com/user-attachments/files/22125397/lyc.txt) I am calculating the lattice thermal conductivity of Li₃YCl₆ at 300 K using LAMMPS with a pretrained ML potential and analyzing with SporTran via the multicomponent Green–Kubo method....