Please post requests for the next Ver.1.4 or later.
45件のコメント
いいね！
45件のコメント
t.jaron
2018年12月07日
Burai is a great piece of software! Very clear and intuitive. As for improvement, besides a few questions mentioned before (like phonons or DFT-D), I would add another two:
1. The plot of the unit cell volume during cell optimization job
2. A possibility of exporting CIF files from the OPT .movie (in a similar way as currently the new project can be saved). I know how to make an xyz file out of the atomic positions, but the problem is with the periodicity of such structure. Exporting CIF files would be very helpful for direct comparison with the experimental structures, and for evaluation of geometry of the optimized structures.
Also, a possibility of unit conversion displayed on the plots to eV- and angstrom-based would be great, but I do not want to demand too much. ;-)
Burai is a great piece of software! Very clear and intuitive. As for improvement, besides a few questions mentioned before (like phonons or DFT-D), I would add another two:
1. The plot of the unit cell volume during cell optimization job
2. A possibility of exporting CIF files from the OPT .movie (in a similar way as currently the new project can be saved). I know how to make an xyz file out of the atomic positions, but the problem is with the periodicity of such structure. Exporting CIF files would be very helpful for direct comparison with the experimental structures, and for evaluation of geometry of the optimized structures.
Also, a possibility of unit conversion displayed on the plots to eV- and angstrom-based would be great, but I do not want to demand too much. ;-)
When could we expect the new version to appear?