# 博文

QE 赝势产生
2016-6-28 10:26
We can obtain the Pseudo-potential from QE homepage, of course, we can DIY PAW-PBE http://theossrv1.epfl.ch/Main/Pseudopotentials INPUT file pp.in input title='C', zed=6, rel=1, config=' 2s2 2p2 3d-2', iswitch=3, ...

Lattice dynamics and Quantum-Espresso
2016-6-28 10:17

VASP 正格矢和倒格矢
2016-6-28 10:12
normal lattice Rn=n1*a1+n2*a2+n3*a3 R=A*N A= R= N = reprical lattice Kq=q1*b1+q2*b2+q3*b3 K=B*Q B= & ...

CCSD in SIESTA
2014-12-1 22:08
siesta: ============================== Begin CCSD Module ...

SIESTA 之结构优化和scf计算
2014-9-25 13:45

2014-9-21 22:59
atom-0.1.0 atom-0.1.0.tar.gz 首先声明：这个程序的原始版本不俺写的，但是在此基础上我加入了一些个人的想法 包括：1.修改了之前的CMake ,重新按照在SIESTA Makefile的格式进行了修改 2. 加入了SIESTA fdf 库函数，方便标签读取 3. 加入了文件IO操作子过程，io.f90 ...

MINIMAL BASIS STO-3G CALCULATION ON HEH+
2014-9-21 22:13
PROGRAM STO3G C C MINIMAL BASIS STO-3G CALCULATION ON HEH+ C The main work was done by my senior sister apprentice(Honghui Shang) ,and I've just C modified the SCF subroutine so that it will be convenient to calculate C ...

Cholesky decomposition for positive definite matrix
2014-9-21 22:09
! Cholesky_decomposition.f90 ! !**************************************************************************** ! ! PROGRAM: Cholesky_decomposition ! ! PURPOSE: Use the Cholesky method to decopose a positive definite matrix ,S=L*L' ! here L' is transpose ma ...

Bandstructure calculation with empirical method
2014-9-21 22:07
module global implicit none ! all unit used in the program is atomic unit ! energy : Hartree ! length : Bohr real(kind=8),parameter::Ry=0.5d0,pi=3.14159265358979,Ang=1.8903592 integer,parameter::Num_elem=14,Near_neighbor=10,N_bands=12,N_point=40,NMax_pw=200 integer,paramet ...

SIESTA之arch.make
2014-9-21 22:01
# You have to change MKL ,NetCDF and MPI path according to your Linux OS # This file is part of the SIESTA package. # # Copyright (c) Fundacion General Universidad Autonoma de Madrid: # E.Artacho, J.Gale, A.Garcia, J.Junquera, P.Ordejon, D.Sanchez-Portal # and J.M.Soler, 1996- . # # ...

## 汪海迪

GMT+8, 2022-1-19 10:26