[Octopus-users] question about core corrections
Luis Filipe Matos
lfilipe at teor.fis.uc.pt
Thu Jun 1 17:11:53 WEST 2006
Hello,
I was doing some calculations with Cd and was trying to see what was the
difference when I put the core corrections to the separation of the Vxc.
I tried it on the dimer Cd2, but I saw that the energy doesnt' have a
minimum as I approximate the atoms. One thing that I don't know if it's
normal is that the exchange and correlation have huge values compared
with the other ones, so that the total energy is mostly exchange and
correlation.
I'm using version 2.0.1devel, with
(latest cvs changes: 2006/03/13 13:34:50 v_ks_inc.F90,v 1.19)
Compiler: ifort
Compiler flags: -zero -nbs -r8 -ip -O0
luis
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SystemName = "Cd2"
CalculationMode = gs
Units = "a.u."
FromScratch = yes
BoxShape = cylinder
Radius = 15.0
Spacing = 0.4
Xlength = 12.00000
%Species
"Cd" | 112.4110000 | tm2 | 48 | 2 | 0
%
%Coordinates
"Cd" | 2.00000 | 0.0 | 0
"Cd" | -2.00000 | 0.0 | 0
%
%Occupations
2 | 2
%
XFunctional = lda_x
CFunctional = lda_c_pw
MaximumIter = 200 #número máximo de iterações no ciclo de auto-convergência
ConvRelDens = 1e-6 #critério de convergência (default=densidade)
LCAOStart = yes
EigenSolver = cg_new #maneira de resolver os mÃnimos
EigenSolverInitTolerance = 1e-4
EigenSolverFinalTolerance = 1e-8
EigenSolverFinalToleranceIteration = 6
EigenSolverMaxIter = 1000 #número de ciclos máximo dentro de cada iteração do ciclo de autoconsistência
TypeOfMixing = broyden
Output = potential + density + wfs
OutputHow = plane_x + plane_y
OutputEvery = 1
OutputDuringSCF = yes
OutputWfsNumber = "1-2"
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Cd pw nrl pcec
APE Version-0.7.1 2006/05/29 Hamann
1s 1.90 r= 1.20/2p 0.05 r= 1.70/3d 0.05 r= 3.60/
3 0 1200 0.0081601583 0.0084544407 2.0000000000
Radial grid follows
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