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Crystal: Properties (Read 5126 times)
Gerrit-Jan Linker
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Crystal: Properties
05.07.10 at 22:33:55
 
Crystal: Properties
 
With the Crystal runprop06 program, properties can be calculated from the crystal orbitals.
 
Input files:
property.d3    -- input file
project.f9       -- crystal orbitals
 
Output files:
property_project.outp      -- output
property_project.outpg    -- output
property.f25
property_property.ps      -- postscript output file
 
Command line:
runprop06 property project
 
The variable property is your project name
THe variable property can be band, to calculate a band structure, doss, to calculate the density of states or bwid to calculate the band widths.
 
See also:
The crystal program
http://www.oraxcel.com/cgi-bin/yabb2/YaBB.pl?num=1271917075
CRYSTAL: Minimum basissets  
http://www.oraxcel.com/cgi-bin/yabb2/YaBB.pl?num=1271917075/4#4
Crystal06 single point calculations  
http://www.oraxcel.com/cgi-bin/yabb2/YaBB.pl?num=1271917075/3#3
Crystal06 documentation  
http://www.oraxcel.com/cgi-bin/yabb2/YaBB.pl?num=1271917075/1#1
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« Last Edit: 05.10.10 at 12:45:55 by Gerrit-Jan Linker »  

Gerrit-Jan Linker
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Posts: 75
Crystal: Properties: Band
Reply #1 - 05.07.10 at 22:51:03
 
Crystal: Properties: Band
 
Calculating the band structure:
 
Input file band.d3:
 
BAND
K.1-K.2-K.3-K.4-K.5
6 2 50 166 169 1 0
0 0 0    0 1 0
0 1 0    1 1 0
1 1 0    1 0 0
1 0 0    1 1 1
1 1 1    0 1 1
0 1 1    0 0 0
END

 
BAND                           --keyword band
K.1-K.2-K.3-K.4-K.5      -- title line
6 2 50 166 169 1 0        -- 6= number of connecting critical points  
                                  -- 2=ISS shrinking factor in terms of which the coordinates of the extremes of the segments are expressed.
                                  -- 50= number of points in each k direction
                                  -- 166= first band
                                  -- 169= last band
                                  -- 1=
                                  -- 0=
0 0 0    0 1 0                 -- point 1 (kx, ky, kz) point 2 (kx, ky, kz)
0 1 0    1 1 0                 -- point 2 (kx, ky, kz) point 3 (kx, ky, kz)
1 1 0    1 0 0
1 0 0    1 1 1
1 1 1    0 1 1
0 1 1    0 0 0
END                            -- end of input
 
The ISS=2 parameter defines that the coordinates go from -1,0,0 to +1,0,0. The first BZ is than between -0.5,0,0 and +0.5,0,0.
 
Input file band.band:
 
150 160
1 10000  the energy range will control the bands to be plotted
k
Energy
-.25 0, 0.01
Gamma
Y
V
X
M
C
Gamma

 
 
150 160   -- size of the paper in mm width and height
1 10000   -- 1= first band 10000= last band
k             -- x-axis label
Energy     -- y-axis label
-.25 0, 0.01     -- 0.25=min y, 0=max y, 0.01=step
Gamma    -- label first point
Y             -- label second point
V
X
M
C
Gamma
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« Last Edit: 14.10.12 at 17:13:29 by Gerrit-Jan Linker »  

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Crystal: Properties: Doss
Reply #2 - 05.07.10 at 22:55:13
 
Crystal: Properties: Doss
 
Calculating the density of states
 
Input file doss.d3
NEWK
8 8
1 0
DOSS
0 200 -1  -1 1 10 0
-0.4 0.4
END

 
NEWK                    -- keyword to start the eigenvalue calculation
8 8                        -- IS=shrinking factor Monkhorst net ISP=shrinking factor Gilat net
1 0                        -- IFE=1 Fermi energy is computed NPR=number of printing options
DOSS                    -- keyword to start the doss calculation
0 200 -1  -1 1 10 0  -- 0= number of projections. 0 is total density  
                            -- 200= calculated points  
                            -- -1= first band: if -1 is given the min E and max E must be given
                            -- -1= last band: if -1 is given the min E and max E must be given
                            -- 1= formatted output on f25 for plotting
                            -- 10= number of polynoms
                            -- 0=
-0.4 0.4                  -- -0.4= min E
                            -- 0.4= max E
END
 
Input file doss.doss:
 
150 160
-.2 0.0 0.02
0.2  0.9
Energy /a.u.
25
Projection label

 
150 160             -- paper size: width in mm, height in mm
-.2 0.0 0.02        -- -0.2=min E
                        -- 0.0= max E
                        -- 0.02 = step
0.2  0.9              --0.2=?
                        --0.9=?
Energy /a.u.       -- label Y axis  
25                     -- scaling factor
Projection label -- label  
 
The last 2 lines (scaling factor and label) should be repeated for each projection. When N projections are requested N+1 combinations of 2 lines should be given, the last 2 for the total density.
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« Last Edit: 10.08.12 at 23:56:31 by Gerrit-Jan Linker »  

Gerrit-Jan Linker
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DOSS: Projections
Reply #3 - 12.08.12 at 21:38:04
 
DOSS: Projections
 
Making projections for atoms does not seem to work with orbital selection and only works when an energy range is selected. Perhaps this is logical, but it is not in the manual...
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« Last Edit: 12.08.12 at 23:41:49 by Gerrit-Jan Linker »  

Gerrit-Jan Linker
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