VASP/Quantum ESPRESSO参考资料

VASP

VASP Category:Examples

VASPy

丙丙de五线谱

Learn VASP The Hard Way

一个人就是一个叠加态 新浪博客

obaica有机无机钙钛矿太阳能电池制备/第一性原理计算

Chem_peng

VASPKIT

VTST-Tools

Mabinogiysk/VASP-script Github

LABORATORIO DE FISICA ATOMICA MOLECULAR Y APLICADA

Tips for vasp users

VASP MANUAL

第一原理計算入門

RKS web

VASPで第一原理計算

Modeling materials using density functional theory

cndaqiang博客

Duk-Hyun CHOE

Duk-Hyun CHOE2

WMD-group/INCAR Github

使用vasp进行分子动力学模拟

Workshop2014

Advice for New Students on Getting Started With DFT

ericwwelch314/VASP-DFT-Tutorial Github

用VASP进行Partial Charge分析实例

~wschnei1/courses/CBE_547/Lectures

VASP Workshop-Hartwin Peelaers & Darshana Wickramaratne

vasp-workshop/tutorials

在 VASP(PBE) 计算中如何优雅地踩坑?

Sergey Matveev (installation, scripts), Dmitry Aksenov (guidelines, scripts)


Quantum Espresso

INPUT DATA DESCRIPTION

Graphene electronic calculation using PWSCF (pw.x in the QUANTUM ESPRESSO package)

Index of /QE/workshop_QE_2016

HANDS-ON TUTORIAL OF QUANTUM ESPRESSO

Hulik Group

Theoretical Chemist

Quantum-ESPRESSO之电子结构计算

Electronic Structure Calculations of Graphene Nanoribbons Using Quantum Espresso

Examples of Defects Defects in Solids from ESPRESSO

Tutorial on ab initio Simulations

PHY.F20 Molecular and Solid State Physics

quantum ESPRESSO tutorial

Car-Parrinello Molecular Dynamics

IR and Raman spectra calculated with 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。