[Octopus-users] Azobenzene

[luos at msu.edu]

Dear all,

Could anyone tell me where I can find the structure data for  trans_azobenzene and cis_azobenzene,  the coordinates of all atoms (C_12 H_10 N_2).

I was  trying to run a ground state calculation on trans_azobenzene.  Unfortuantely,   the SCF iteration doesn't converge to the given tolerance.   The molecule was generated by myself, so probably the structure data is not correct.

The code is the following.

CalculationMode = gs
fromSratch = yes
MaximumIter=320 
BoxShape=4
%Lsize
15 | 15 | 15
%
spacing=1.0
PeriodicDimensions = 0 
Output = wfs + density + elf + potential
OutputHow = dx
XCFunctional = lda_x + lda_c_vwn
XYZCoordinates = "trans_azobenzene.xyz"
EigenSolverInitTolerance = 1.0e-2
EigenSolverFinalTolerance = 1.0e-4
EigenSolverFinalToleranceIteration = 5

And I also tried periodic boundary condition. not convergent either.

So please send me some references on azobenzene with structure data.  

Thank you very much.

Bests,
ST
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.tddft.org/pipermail/octopus-users/attachments/20100828/709a9418/attachment.html