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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|10916 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|1822 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|2325 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|2215 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|3403 次阅读|没有评论
HSE functional calculation
单光存 2014-2-6 01:19
HSE hybrid functional:Hartree-Fock (HF) type and hybrid functional calculations Available only in VASP.5.X. http://cms.mpi.univie.ac.at/vasp/vasp/Hartree_Fock_HF_type_hybrid_functional_calculations.html INCAR FOR HSE # output options LWAVE = .FALSE. # write or ...
个人分类: 科学札记|7634 次阅读|没有评论

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