Messages

1

General Questions and Answers / how can merge two and more plots.

« on: February 14, 2013, 12:40 »

Hi,

I m using ATK 11.8.2, i want to merge some Density of states Plots and PDOS together with same scale on X and Y Axis,If there is any script for it? pls Assist me,

2

General Questions and Answers / Re: modification of script

« on: February 14, 2013, 12:25 »

Thanks for reply,


I have download some pseudopotential for Cu from quantum expresso, make it winzip and save in atk directory, will it work?

3

General Questions and Answers / Re: modification of script

« on: February 14, 2013, 08:46 »

:)hi,

i m doing MGGA with Cu2O for bandstructure so want to edit script frm double zeta double polarized toGGAPBEHGH


To print a list of the orbitals in a basis set,i use these lines of code:

basis_set = BasisGGAPBEHGH.Silicon_4_Tier_3
for o in basis_set.orbitals():
    print "%i%s" % (o.principalQuantumNumber(),'spdf'[o.angularMomentum()]),
     [/font] [/color] bt i got error message
                                                                              |
| Atomistix ToolKit 11.8.2 [Build 09819e5]                                     |
|                                                                              |
+------------------------------------------------------------------------------+
Traceback (most recent call last):
  File "c:\users\skf1f5~1.sha\appdata\local\temp\7795439354356883.py", line 3, in <module>
    basis_set = BasisGGAPBEHGH.Cuprite_4_Tier_3
NameError: name 'BasisGGAPBEHGH' is not defined



and also change

basis_set = LDABasis.DoubleZetaDoublePolarized

to


basis_set = BasisGGAPBEHGH.Silicon_4_Tier_3
as well as for cuprite


what i can do, i want that for Cu2O,

pls assist me

 

4

Scripts, Tutorials and Applications / Re: -passivation

« on: February 2, 2013, 11:25 »

thanks

5

Scripts, Tutorials and Applications / Re: Script for calculate the bandgap.

« on: January 20, 2013, 12:53 »

hi Nordland,

i am very new in ATK, using 11.8.2,
want to calculate bandgap of Cu2o, but got the following error message,
can u help me to know about module..... and some more details in script to analyse the bandstructure...


thanks



Traceback (most recent call last):
  File "c:\users\skf1f5~1.sha\appdata\local\temp\6465418687460360.py", line 20, in <module>
    from ATK.KohnSham import *; import numpy
ImportError: No module named ATK.KohnSham
+-------------------------------------------------

6

Scripts, Tutorials and Applications / Re: sp3-passivation with H for bare Si nanorod

« on: January 20, 2013, 12:45 »

hi nori,

I m very new in ATK n using 11.8.2,  want to passivate Cu2O molecules arrangements,
can you help me?

thanks