VASP/Quantum ESPRESSO

林雪平大学国家超级计算机中心-Peter Larsson

VASPy

https://cms.mpi.univie.ac.at/vasp-forum/index.php

http://vasplee.lofter.com/view

http://vaspleee.lofter.com/view

丙丙de五线谱

Learn VASP The Hard Way

https://chempeng.github.io/categories/Chemistry/VASP/

https://cms.mpi.univie.ac.at/vasp/vasp/Contents.html

VASPKIT

VTST-Tools

http://materialscloud.org/tools/seekpath/input_structure/

https://github.com/Mabinogiysk/VASP-script


http://wiki.tangzeyuan.com/

http://molphys.org/VASP/

http://micro.stanford.edu/wiki/VASP_Manuals

http://people.tamu.edu/~mrdaod/vasptips.html

http://www.chem.saitama-u.ac.jp/takayanagi-lab/VASP_manual/VASP_manual_index.html

http://www.aki.che.tohoku.ac.jp/~miyatani/vasp.html

http://chem.tf.chiba-u.jp/gacb10/memo.files/vasp/vasp.html

VASP使用手册、VASP计算的理论及实践总结、VASP计算AgGaS2能带及态密度及光学性质、VASP学习教程,这些doc文档来源网路。


pw.x官方参数说明

QE in文件原子坐标等价写法

写法一,

&SYSTEM
ibrav = 0,
celldm(1) = 1.8897268777743552,
ATOMIC_POSITIONS {crystal}
!POSCAR数据
CELL_PARAMETERS {alat}
!POSCAR数据

写法二,

&SYSTEM
ibrav = 0,
!celldm(1) = 1.8897268777743552,
ATOMIC_POSITIONS {crystal}
!POSCAR数据
CELL_PARAMETERS {angstrom}
!POSCAR数据

写法一可被XCrysDen识别。