[Octopus-users] RE: RE: Normalized density?

[Ioannis Thanopoulos]

Hi Alberto,

please find at the end of this message a sample input file 
for benzene I used for testing the normalization of the density,  
by adding the values from the density-1.dx output file times dxdydz. 
In this case I do not get the number of electrons.
 
Thanks a lot in advance.

Cheers
Ioannis

-- 

Dr. Ioannis Thanopoulos
Department of Chemistry
2036 Main Mall
University of British Columbia
Vancouver, B.C., Canada V6T1Z1
Tel: +1 604 822 8374
Fax: +1 604 822 2847
e-mail: ioannis at chem.ubc.ca





SystemName = 'Benzene'
#Verbose = 1000
CalculationMode = 1
UnitsInput = "eVA"
UnitsOutput = "eVA"
LocalPotentialSpace = no
%Species
 'C' |  12.011 | 6 | "tm2" | 1 | 1
 'H' | 1.0079  | 1 | "tm2" | 0 | 0
%
%Coordinates
      'C' |  0.000 |    1.396 |    0.000 | no  
      'C' |  1.209 |    0.698 |    0.000 | no   
      'C' |  1.209 |   -0.698 |    0.000 | no   
      'C' |  0.000 |   -1.396 |    0.000 | no   
      'C' | -1.209 |   -0.698 |    0.000 | no   
      'C' | -1.209 |    0.698 |    0.000 | no   
      'H' |  0.000 |    2.479 |    0.000 | no   
      'H' |  2.147 |    1.240 |    0.000 | no  
      'H' |  2.147 |   -1.240 |    0.000 | no   
      'H' |  0.000 |   -2.479 |    0.000 | no   
      'H' | -2.147 |   -1.240 |    0.000 | no   
      'H' | -2.147 |    1.240 |    0.000 | no
%   
#Boxshape = cylinder
#Radius = 6
#Xlength = 7
#Spacing = .22

Boxshape = parallelepiped
%Lsize
 7 | 6 | 6
%
%Spacing
0.22 | 0.22 | 0.22
% 

TypeOfMixing = 2
LCAOStart = yes
ConvAbsDens = 0.00001

SpinComponents = 1

OutputKSPotential = no
OutputDensity     = yes
OutputWfs         = yes
OutputWfsNumber = "15"
OutputELF         = no
OutputGeometry    = no
OutputWfsSqMod    = no
OutputAxisX = no
OutputAxisY = no
OutputAxisZ = no
OutputPlaneX = no
OutputPlaneY = no
OutputPlaneZ = no
OutputDX = yes
OutputEvery = 1