理论计算环境搭建

以Ubuntu为例 virtual box为虚拟机

1，virual box 共享文件夹挂载

•sudo mount  –t vboxsf {file name in Windows} {file name in linux}

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2，Quantum Espresso 安装

•sudo apt-get install build-essential

•sudo apt-get install gcc g++ gfortran

•sudo apt-get install fftw libfftw3 libfftw3-dev

•sudo apt-get install libblas-dev

•sudo apt-get install liblapack-dev

•sudo apt-get install mpich mpich-dev

•./configure

•make

•sudo make install

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3，数据处理用R语言及R studio 安装

•sudo apt-get install r-base r-base-dev

•sudo apt-get installgdebi-core

•sudo gdebi–n {file name of the r-studio.deb}

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4，Xcrysden 安装

•sudo apt-get install xcrysden

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5， VESTA 安装

•官网下载VESTA.tar.gz安装包 直接解压 使用

•tar –xvfVESTA.tar.gz

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6， OVITO 安装

•sudo apt-get install ovito

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7，PWGUI 安装

•官网下载 self-contained standalone executables

•解压之后 直接进入解压目录 使用

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8，Avogadro 安装

Ubuntu software center 直接安装

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9，Abinit 安装

•Ref:http://forum.abinit.org/viewforum.phpf=2&sid=10d3baf635526943726666569b86562a

•sudoapt-get install patch

•sudo apt-get install build-essential

•sudo apt-get install gcc g++ gfortran

•sudo apt-get install fftw libfftw3 libfftw3-dev

•sudo apt-get install libblas-dev

•sudo apt-get install liblapack-dev

•sudo apt-get install mpich mpich-dev

•sudo apt-get install libnetcdf-c++4 libnetcdf-c++4-dev

•sudo apt-get intall etsf-io libetsf-io-dev

•新建filename.ac

•prefix="/usr/local"

•enable_mpi="yes"

•enable_mpi_io="yes"

•enable_64bit_flags="yes"

•with_mpi_prefix="/usr"

•with_trio_flavor="netcdf+etsf_io"

•with_netcdf_incs="-I/usr/include"

•with_netcdf_libs="-L/usr/lib/x86_64-linux-gnu-lnetcdf -lnetcdff"

•with_fft_flavor="fftw3"

•with_fft_incs="-I/usr/include/"

•with_fft_libs="-L/usr/lib/x86-64-linux-gnu/ -lfftw3

-lfftw3f"

•with_linalg_flavor="atlas"

•with_linalg_libs="-L/usr/lib -llapack-lf77blas -lcblas-latlas"

•with_dft_flavor="atompaw+libxc"

•#with_dft_flavor="atompaw+bigdft+libxc+wannier90"

•./configure --with-config-file="./filename.ac“

•make

•make install

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10， VMD 安装

•./configure LINUXAMD64

•cd src

•sudo make install