[DFTB-Plus-User] DOS plot for NANOWIRE
Supriya Saha
supriyasaha.chem at gmail.com
Thu Jan 6 14:38:09 CET 2011
Dear DFTB+ users
I have two question about DOS plot for a nanowire.
To draw the DOS for nanowire firstly I optimized the gemotry of the
nanowire.Then with this optimized geometry and charges.bin I calculate the
band.out at single KPoint [gamma].
My input file for DOS, dosplot.in is given below -------
[options]
#min_energy = -0.1
#max_energy = 0.1
#energy_step = 0.1
#smearing_function = gauss
[gauss]
coefficient = 0.2
exponent = 20.0
[data]
nr_kpoints = 1
kweights = 1.000000
eigval_order = k_major
eigenvalues = << band.dat
*1stly * the kweight for Gamma=0 but if i put kweights = 0.000000 instead
of 1.0000 then it show the following error-----------
Traceback (most recent call last):
File "./dosplot", line 198, in <module>
main()
File "./dosplot", line 177, in main
smearer.append(Gauss(coeff*kWeight[iK], exponent, eigvals[iLevel, iK]))
File "./dosplot", line 64, in __init__
tmp = num.log(self._coeff / self.epsilon)
OverflowError: math range error
2ndly if i put nr_kpoints = 1 or any integer value of total eigenvalues
then for all cases out put resullt is same....
Now my *1st Q. > what will be the value of kweights?*
*2nd > What will be the value of nr kpoint? (I calculate my
calculation at gamma point only)
*
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