vaspkit 发表于 2022-2-10 09:53:06

VASPKIT 1.3.2发布

1.3.2版本已更新的内容包括: * Added a new feature to generate the suggested k-path for wannier90 and CP2K codes (tasks 304 and 306);
* Added a new feature to convert POSCAR to CP2K format (task 410);
* Added support to extract plain/projected band structures from the PROCAR_OPT and EIGENVAL_OPT files in the single-shot band structure calculations using VASP.6.3. For more details see;
* Fixed bug related to reading parameters using pipes in batch mode.
* Fixed bug related to reading the KPOINTS file with line-mode;
* Fixed bug related to generating EOS subfolders (task 205);
* Minor bug fixes and optimizations.

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由于本人从未使用CP2K软件,因此涉及到CP2K相关功能期待大家测试并反馈改进意见。另外不清楚推荐能带路径不连续情况下Quantum Espresso软件能带计算格式如何写,该功能稍后适时增加,欢迎提供参考例子。

yzr 发表于 2022-9-24 21:32:36


13100101656 发表于 2022-10-19 21:19:34

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