VASP/Quantum ESPRESSO

VASP

https://cms.mpi.univie.ac.at/wiki/index.php/Category:Examples

VASPy

丙丙de五线谱

Learn VASP The Hard Way

http://blog.sina.com.cn/lipai91

https://www.zhihu.com/people/obaica/posts

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

VASPKIT

VTST-Tools

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

http://molphys.org/VASP/;

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

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

https://www5.hp-ez.com/hp/calculations/page99;

http://ryokbys.web.nitech.ac.jp/vasp.html;

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

Modeling materials using density functional theory;

https://cndaqiang.github.io/archive/

https://sites.google.com/site/dhchoeprofile/vasp-incar

https://sites.google.com/site/dhchoeprofile/vasp-tips

https://github.com/WMD-group/INCAR/blob/master/INCAR

http://www.52souji.net/ab-initio-molecular-dynamics-simulation-based-on-vasp.html

https://wiki.bnl.gov/CFN-Computation/index.php/Workshop2014

http://mtd.mccormick.northwestern.edu/getting-started-with-vasp/

https://github.com/ericwwelch314/VASP-DFT-Tutorial

http://muchong.com/t-1404880-1

http://www.crc.nd.edu/~wschnei1/courses/CBE_547/Lectures/Lecture9/Lecture10_Sp14.pdf

https://csc.cnsi.ucsb.edu/sites/csc.cnsi.ucsb.edu/files/docs/vasp_cnsi_workshop2016_final.pdf

http://www.vasp.at/vasp-workshop/tutorials/

https://ionizing.science/2018/03/28/how-to-struggle-with-vasp/

http://zhugayevych.me/soft/vasp/


Quantum Espresso

https://www.quantum-espresso.org/resources/users-manual/input-data-description

http://www.afs.enea.it/buonocor/graphene-with-pwscf.html

http://flex.phys.tohoku.ac.jp/QE/workshop_QE_2016/

http://www.fisica.uniud.it/~giannozz/QE-Tutorial/

http://hjkgrp.mit.edu/search/node/pwscf

http://www.vlab.msi.umn.edu/events/download/

http://theoreticalchemist.blogspot.com/?view=magazine

http://www.vlab.msi.umn.edu/events/download/

http://blog.sciencenet.cn/blog-3352196-1097082.html

http://www.afs.enea.it/buonocor/graphene-with-pwscf.html

http://quantumbarista.blogspot.hk/

http://www.fisica.uniud.it/~giannozz/QE-Tutorial/tutorial_defects.pdf

http://www.jyhuang.idv.tw/JYH_QESimulation.html

http://www.fisica.uniud.it/~giannozz/QE-Tutorial/

http://lampx.tugraz.at/~hadley/ss1/skriptum/outline.php

http://www.cmpt.phys.tohoku.ac.jp/~koretsune/SATL_qe_tutorial/index.html

http://www.iiserpune.ac.in/~smr2626/hands_on/week1/july5/tutorial_md1.htm

http://larrucea.eu/category/molecular-modelling/quantum-espresso/

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。

参考https://atztogo.github.io/phonopy/pwscf.html