Quantum Espresso

Quantum Espresso是使用较为广泛的第一性原理计算软件。

环境:CentOS-7-x86_64-Minimal,Intel® Parallel Studio XE 2017。

下载qe-6.4.1_release_pack.tgz

tar zxvf qe-6.4.1_release_pack.tgz
./configure --with-scalapack=intel F90=mpiifort F77=mpiiort CC=mpicc MPIF90=mpiifort LAPACK_LIBS="/opt/intel/compilers_and_libraries_2017.5.239/linux/mkl/lib/intel64_lin/libmkl_lapack95_lp64.a" FFT_LIBS="/opt/intel/compilers_and_libraries_2017.5.239/linux/mkl/interfaces/fftw3xf/libfftw3xf_intel.a"
make all

修改.bashrc,

export PATH=$PATH:/opt/qe6.4.1/bin
source .bashrc

Quantum Espresso的输入文件*.in中原子坐标有两种等价写法,

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

但只有写法一可以被XCrysDen正确识别。


pslibrary是QE官方推荐的赝势。从https://dalcorso.github.io/pslibrary/下载pslibrary.1.0.0.tar.gz。

tar -zxvf pslibrary.1.0.0.tar.gz

修改QE_path,

PWDIR='/root/soft/qe6.4.1'
./make_all_ps

运行,

mpirun -n 2 pw.x <relax.in> relax.out

参考了官方参考文档Quantum-Espresso 6.1のインストールメモ(Linux Fedora25) 2017/04/29


参考

PWcup

burai

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