[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 -------

#min_energy = -0.1
#max_energy = 0.1
#energy_step = 0.1
#smearing_function = gauss

coefficient = 0.2
exponent = 20.0

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>
  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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