Unpacking *.tgz files command

单光存 2014-3-7 20:33

Unpacking .tgz files command The syntax is as follows: tar zxvf fileNameHere.tgz tar -xvf fileNameHere.tgz Or try the geeky bash pipe based syntax: gunzip -c fileNameHere.tgz | tar xvf - Examples In this example, unpack a file called backups.tgz, enter: tar zxvf backups.tg ...

个人分类: 科学札记|3286 次阅读|没有评论

p4vasp on Linux

单光存 2014-3-6 22:43

p4vasp 從 0.2.0 發展到目前的 0.3.9 除了可以讀 POSCAR ， CONTCAR 以視覺化分子結構之外，更可以 xml 格式的 vasprun.xml 的輸出檔，以分析 DOS ， band structure 等。 首先介绍一下安装环境， Linux系统：openSUSE 11.0 (x86_64) P4vasp的安装需要的软件环境还不少。 Required packages (SuSE ...

个人分类: 科学札记|8652 次阅读|没有评论

单机4核 32位vasp并行安装

单光存 2014-3-6 01:25

单机4核 32位vasp并行安装 采用IFC编译器，MKL数据库mpich2-1.0.8对VASP编译的过程 1． 准备 系统为 suse linux enterprise Desktop service Pack2 For x86 VASP源代码（vasp.4.6.tar.gz和vasp.4.lib.tar.gz）,mkl数据库（l_mkl_p_9.1.023.tar),ifc编译器（l_fc__pl_9.1.036.tar.gz），mpich2-1.0.8。我们将以 ...

个人分类: 科学札记|5558 次阅读|没有评论

INCAR文件中LREAL参数

单光存 2014-3-6 01:15

INCAR文件中LREAL参数 ----------------------------------------------------------------------------- | ...

个人分类: 科学札记|23653 次阅读|没有评论

How to calculate Green's function

单光存 2014-2-27 01:41

Green'sfunction calculation F or a given k-point ,spin component ,complex energy ,and denoting PLs by or ,let us define the following matrices: k-space Overlap matrix linking PLs and ( must hold). k-space Hamiltonian matrix linking PLs and ( must hold). &n ...

个人分类: 科学札记|2739 次阅读|没有评论

How to Lock / UnLock (Enable / Disable) Linux User Account

单光存 2014-2-22 18:54

How to Lock / UnLock (Enable / Disable) Linux User Account Before you remove an account from a system, is a good idea lock it for one week to make sure that no one use it. To lock, you can use the follow command: # passwd -l username ( where username is the login id ). This option is used to ...

个人分类: 科学札记|3132 次阅读|没有评论

awk or gawk command syntax note

单光存 2014-2-9 04:44

awk or gawk (gnu awk) Find and Replace text, database sort/validate/index Syntax awk options ' Program ' Input-File1 Input-File2 ... awk -f PROGRAM-FILE options Input-File1 Input-File2 ... Key -F FS --field-separator FS Use FS for the input fi ...

个人分类: 科学札记|3173 次阅读|没有评论

VdW in VASP and QE

单光存 2014-2-7 23:30

VdW in VASP and QE It is clear that both VASP and QE have different flavors of theory implemented to deal with the vdW dispersion in solids and molecules. Van der Waal interactions can be accounted for in VASP during a structure optimization process. Setting the tag LVDW to TRUE initiates t ...

个人分类: 科学札记|5557 次阅读|没有评论

本页有 2 篇博文因作者的隐私设置或未通过审核而隐藏