目录

Quantum Espresso

misaraty 更新 | 2022-04-12
前言
Quantum Espresso是使用较为广泛的第一性原理计算软件。

安装与运行

Linux环境

运行环境
CentOS-7-x86_64-Minimal,Intel® Parallel Studio XE 2017。
  1. 下载qe-6.4.1_release_pack.tgz

  2. 安装

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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

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

Windows环境

123

警告
Quantum Espresso Windows最后版本号是qe-5.3.0,但链接已失效。
运行环境
Windows10
  1. 下载
  1. 依次安装qe-5.2.1-64bit-mpich2.exedotNetFx35_WX_9_x86_x64.exempich2-1.4.1p1-win-x86-64.msi

  2. 新建C:\Users\m\Desktop\qe_si\scf.in

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&CONTROL
    calculation = "scf"
    max_seconds =  8.64000e+04
    pseudo_dir  = "C:\Program Files\Quantum ESPRESSO 64-bit 5.2.1-mpich2/pseudo"
    outdir = "./temp"
/

&SYSTEM
    a           =  5.46873e+00
    degauss     =  1.00000e-02
    ecutrho     =  1.00000e+02
    ecutwfc     =  2.50000e+01
    ibrav       = 1
    nat         = 8
    ntyp        = 1
    occupations = "smearing"
    smearing    = "gaussian"
/

&ELECTRONS
    conv_thr         =  1.00000e-06
    electron_maxstep = 200
    mixing_beta      =  7.00000e-01
    startingpot      = "atomic"
    startingwfc      = "atomic+random"
/

K_POINTS {automatic}
 2  2  2  0 0 0

ATOMIC_SPECIES
Si     28.08550  Si.pz-vbc.UPF

ATOMIC_POSITIONS {angstrom}
Si      0.000000   0.000000   0.000000
Si      4.101546   4.101546   1.367182
Si      0.000000   2.734364   2.734364
Si      4.101546   1.367182   4.101546
Si      2.734364   0.000000   2.734364
Si      1.367182   4.101546   4.101546
Si      2.734364   2.734364   0.000000
Si      1.367182   1.367182   1.367182

  1. 打开cmd
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pw <scf.in> scf.out

输入文件

原子坐标写法

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

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ulimit -s unlimited #与FFLAGS = -heap-arrays 64等价
mpirun -np 2 vasp_std > log
mpirun -np 2 vasp_std > log & #后台运行
  • 写法一
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&SYSTEM
ibrav = 0,
celldm(1) = 1.8897268777743552,
ATOMIC_POSITIONS {crystal}
!POSCAR数据
CELL_PARAMETERS {alat}
!POSCAR数据
  • 写法二
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&SYSTEM
ibrav = 0,
!celldm(1) = 1.8897268777743552,
ATOMIC_POSITIONS {crystal}
!POSCAR数据
CELL_PARAMETERS {angstrom}
!POSCAR数据
警告
但只有写法一可以被XCrysDen正确识别。

示例

赝势

pslibrary

pslibrary是Quantum Espresso官方推荐的赝势。

  1. 下载pslibrary.1.0.0.tar.gz

  2. 安装,

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tar -zxvf pslibrary.1.0.0.tar.gz
PWDIR='/root/soft/qe6.4.1' #修改QE_path
./make_all_ps
  1. 运行,
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mpirun -n 2 pw.x <relax.in> relax.out

SSSP

在官方的推荐赝势中,比较流行的还有Standard solid-state pseudopotentials (SSSP)

文档


  1. winmostar Installation Guide ↩︎

  2. Easiest Way to Install Quantum Espresso on Windows ↩︎

  3. Installing Quantum Espresso on Windows ↩︎