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, ...
刚开始学习siesta的时候曾有过这样的疑问: siesta的计算流程也必须和VASP的“三步走”对应? 即 1 optimize structure 2 obtain charge density 3 calculate band and dos 后来发现,实际上siesta并不需要这样计算,只要要一步计算即可完成所有的计算。但是,在实际计算中,我们还是需要分成两步,之 ...
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.f90 ! !**************************************************************************** ! ! PROGRAM: Cholesky_decomposition ! ! PURPOSE: Use the Cholesky method to decopose a positive definite matrix ,S=L*L' ! here L' is transpose ma ...
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 ...
# 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- . # # ...