[Octopus-users] convergence problem with ground state calculation

[Jia-An Yan]

Dear All,

I am a new user of Octopus and am trying to simulate two carbon atom
scattering process using molecular dynamics and tddft, respectively. As the
first step, I calculate the ground state of the system with two atoms far
away from each other. But after 200 steps, the SCF process is still not
converged. I don't know what might be wrong with the input file. Can anybody
here give me some hints? Below is the input file. Thank you very much!

#%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
#input file: inp

CalculationMode = gs
FromScratch = yes
BoxType=parallelepiped
%Lsize
  30 | 12 | 12
%

%Coordinates
 "C" |   0.0 |  0.0 |  0.0 | yes
 "C" | -10.0 |  5.0 |  0.0 | yes
%

Spacing = 0.4
Radius =6

FilterPotentials = filter_ts

Mixing =0.1
What2Mix=potential
#%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

-- 
------------------------------------------------------------------------
Dr. Jia-An Yan
Research Associate
Vanderbilt University, Nashville, TN
------------------------------------------------------------------------
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