[DFTB-Plus-User] Zinc phthalocyanine waveplot
Bhatt, Mahesh
M.D.Bhatt at warwick.ac.uk
Mon Nov 19 13:22:23 CET 2012
Hi all,
I already calculated waveplot for fullerene (C60) and pentacene. But, when I tried to calculate waveplot for zinc phthalocyanine molecule, I got the following message:
Interpreting input file 'waveplot_in.hsd'
--------------------------------------------------------------------------------
ERROR!
-> Ids for eigenvectors (643644416) and xml-input (1865524223) don't match.
Here is my files:
dftb_in.hsd:
Geometry = GenFormat {
57 S
C H N Zn
1 1 2.643 9.431 0.5
2 1 6.615 2.643 0.5
3 1 13.403 6.615 0.5
4 1 9.431 13.403 0.5
5 1 3.841 8.713 0.5
6 1 7.333 3.841 0.5
7 1 12.205 7.333 0.5
8 1 8.713 12.205 0.5
9 1 3.847 7.3 0.5
10 1 8.746 3.847 0.5
11 1 12.199 8.746 0.5
12 1 7.3 12.199 0.5
13 1 2.654 6.573 0.5
14 1 9.473 2.654 0.5
15 1 13.392 9.473 0.5
16 1 6.573 13.392 0.5
17 1 1.454 7.292 0.5
18 1 8.754 1.454 0.5
19 1 14.592 8.754 0.5
20 1 7.292 14.592 0.5
21 1 1.449 8.703 0.5
22 1 7.343 1.449 0.5
23 1 14.597 7.343 0.5
24 1 8.703 14.597 0.5
25 2 2.648 10.515 0.5
26 2 5.531 2.648 0.5
27 2 13.398 5.531 0.5
28 2 10.515 13.398 0.5
29 1 5.236 9.136 0.5
30 1 6.91 5.236 0.5
31 1 10.81 6.91 0.5
32 1 9.136 10.81 0.5
33 1 5.244 6.889 0.5
34 1 9.157 5.244 0.5
35 1 10.802 9.157 0.5
36 1 6.889 10.802 0.5
37 2 2.668 5.489 0.5
38 2 10.557 2.668 0.5
39 2 13.378 10.557 0.5
40 2 5.489 13.378 0.5
41 2 0.509 6.758 0.5
42 2 9.288 0.509 0.5
43 2 15.537 9.288 0.5
44 2 6.758 15.537 0.5
45 2 0.5 9.229 0.5
46 2 6.817 0.5 0.5
47 2 15.546 6.817 0.5
48 2 9.229 15.546 0.5
49 3 6.056 8.015 0.5
50 3 8.031 6.056 0.5
51 3 9.99 8.031 0.5
52 3 8.015 9.99 0.5
53 3 5.618 10.409 0.5
54 3 5.637 5.618 0.5
55 3 10.428 5.637 0.5
56 3 10.409 10.428 0.5
57 4 8.023 8.023 0.5
0.000000 0.0000000 0.000000
16.046 0 0
0 16.046 0
0 0 4
}
Driver = ConjugateGradient {
LatticeOpt = Yes
MovedAtoms = 1:-1
MaxForceComponent = 1E-3
MaxSteps = 1000
OutputPrefix = "geom.out"
}
Hamiltonian = DFTB {
SCC = Yes
SlaterKosterFiles {
C-C = "C-C.skf"
C-H = "C-H.skf"
H-C = "H-C.skf"
C-N = "C-N.skf"
N-C = "N-C.skf"
C-Zn = "C-Zn.skf"
Zn-C = "Zn-C.skf"
H-H = "H-H.skf"
H-N = "H-N.skf"
N-H = "N-H.skf"
H-Zn = "H-Zn.skf"
Zn-H = "Zn-H.skf"
Zn-N = "Zn-N.skf"
N-Zn = "N-Zn.skf"
N-N = "N-N.skf"
Zn-Zn = "Zn-Zn.skf"
}
MaxAngularMomentum {
C = "p"
H = "s"
N = "p"
Zn = "d"
}
Filling = Fermi {
Temperature [Kelvin] = 0.0
}
KPointsAndWeights = {
1 0 0
0 1 0
0 0 1
0.1 0.1 0.1
}
}
Options {
WriteDetailedXML = Yes
WriteEigenvectors = Yes
}
ParserOptions {
ParserVersion = 4
}
waveplot_in.hsd:
Options = {
TotalChargeDensity = Yes # Total density be plotted?
TotalChargeDifference = Yes # Total density difference plotted?
ChargeDensity = Yes # Charge density for each state?
RealComponent = Yes # Plot real component of the wavefunction
PlottedKPoints = { 1 }
PlottedSpins = { 1 -1 }
PlottedLevels = { 93 } # Levels to plot
PlottedRegion = OptimalCuboid {} # Region to plot
NrOfPoints = { 50 50 50 } # Number of grid points in each direction
NrOfCachedGrids = -1 # Nr of cached grids (speeds up things)
Verbose = Yes # Wanna see a lot of messages?
}
DetailedXML = "detailed.xml" # File containing the detailed xml output
# of DFTB+
EigenvecBin = "eigenvec.bin" # File cointaining the binary eigenvecs
# Definition of the basis
Basis = {
Resolution = 0.01
# Including mio-0-1.hsd. (If you use a set, which depends on other sets,
# the wfc.*.hsd files for each required set must be included in a similar
# way.)
<<+ "wfc.mio-0-1.hsd"
}
ParserOptions {
ParserVersion = 4
}
wfc.mio-0-1.hsd:
Zn = {
AtomicNumber = 30
Orbital = {
AngularMomentum = 0
Occupation = 2.000000
Cutoff = 6.000000
Exponents = {
5.000000000000000e-01 1.957400000000000e+00 7.663100000000000e+00
3.000000000000000e+01
}
Coefficients = {
-3.417754007860000e-01 1.002637032409000e-01 -9.290234872982001e-03
2.713322123949000e-04 1.134922791836000e+01 -2.408991742469000e+01
1.952978110114000e+01 -2.206280713272000e+00 5.143647697296000e+00
-7.336222376869000e+01 -3.127588816371000e+01 -4.370258877466000e+02
-2.918906206103000e+01 -3.293418354998000e+02 -1.674720505536000e+03
-8.886818290951000e+03
}
}
Orbital = {
AngularMomentum = 1
Occupation = 0.000000
Cutoff = 6.000000
Exponents = {
5.000000000000000e-01 1.957400000000000e+00 7.663100000000000e+00
3.000000000000000e+01
}
Coefficients = {
4.621127213229000e-02 -1.023617940441000e-02 7.302940974858000e-04
-1.672384017663000e-05 5.217744840179000e+00 -1.046766843611000e+01
9.263640837474000e+00 -1.475001821477000e+00 7.357174637756999e+01
-4.204347467090000e+02 4.201278594297000e+02 -6.074086547621000e+02
2.179002550997000e+01 9.001550018499999e+01 1.137019087984000e+03
-6.218209687204000e+03
}
}
Orbital = {
AngularMomentum = 2
Occupation = 10.000000
Cutoff = 6.000000
Exponents = {
5.000000000000000e-01 1.957400000000000e+00 7.663100000000000e+00
3.000000000000000e+01
}
Coefficients = {
2.629014379003000e-03 -5.728550010541000e-04 3.992281506244000e-05
-8.874184657529000e-07 6.526104091822000e+00 -4.134489279512000e+00
1.056976429901000e+00 -1.050966234066000e-01 1.925960356684000e+02
1.697734810103000e+02 -1.578633038897000e+02 5.082158359533000e+02
6.026931659353000e+01 3.604649979576000e+03 -1.947867465798000e+04
2.048996273883000e+05
}
}
}
C = {
AtomicNumber = 6
Orbital = {
AngularMomentum = 0
Occupation = 2.000000
Cutoff = 5.0
Exponents = {
5.000000000000000e-01 1.140000000000000e+00 2.620000000000000e+00
6.000000000000000e+00
}
Coefficients = {
-5.171232639696000e-01 6.773263954720000e-02 -2.225281827092000e-03
1.308444510734000e+01 -5.212739736338000e+00 7.538242674175000e-01
-1.215154761544000e+01 -9.329029568076001e+00 -2.006616061528000e-02
-7.500610238649000e+00 -4.778512145112000e+00 -6.236333225369000e+00
}
}
Orbital = {
AngularMomentum = 1
Occupation = 2.000000
Cutoff = 5.0
Exponents = {
5.000000000000000e-01 1.140000000000000e+00 2.620000000000000e+00
6.000000000000000e+00
}
Coefficients = {
-2.302004373076000e-02 2.865521221155000e-03 -8.868108742828000e-05
3.228406687797000e-01 -1.994592260910000e-01 3.517324557778000e-02
1.328563289838000e+01 -7.908233500176000e+00 6.945422441225000e+00
-5.876689745586000e+00 -1.246833563825000e+01 -2.019487289358000e+01
}
}
}
H = {
AtomicNumber = 1
Orbital = {
AngularMomentum = 0
Occupation = 1.000000
Cutoff = 5.0
Exponents = {
5.000000000000000e-01 1.000000000000000e+00 2.000000000000000e+00
}
Coefficients = {
-2.276520915935000e+00 2.664106182380000e-01 -7.942749361803000e-03
1.745369301500000e+01 -5.422967929262000e+00 9.637082466960000e-01
-1.270143472317000e+01 -6.556866359468000e+00 -8.530648663672999e-01
}
}
Please help me in this matter.
Mahesh Bhatt
More information about the DFTB-Plus-User
mailing list