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giveAtomPosition
- vasp做纳米材料的结构优化后,OUTCAR中最后的原子坐标可以用这段fortran代码来执行提取。-optimization of the structure of nanomaterials vasp do, OUTCAR final atomic coordinates can be used during this fortran code to perform the extraction.
extract
- 提取VASP中OUTCAR、EIGENVAL、DOSCAR中的内容,可以用于绘制计算体系的能带结构、态密度(extract information like band structure,dos,from OUTCAR,EIGENVAL,DOSCAR file)