[Octopus-users] Segmentation fault in periodic casida calculation

[Xavier Andrade]

Hi Baris,

Now that I checked your input file in detail, I noticed that you are 
trying do to a calculation for a molecule with a supercell. In Octopus you 
don't need to do that, by default finite boundary conditions are used (the 
density and orbitals are zero at the boundaries of the box). This is a 
simplified version of the input for the calculation (I think) you are 
trying to do:

=================================================================

Units=ev_angstrom

%CalculationMode
  gs              | unocc            | casida
  "ground_state_" |  "unocc_states_" | "lrtddft_"
  1               | 2                | 3
%

Radius=6.6
Spacing=0.15

unocc_states_RestartDir = "ground_state_restart"
lrtddft_RestartDir = "unocc_states_restart"

%Coordinates
   "C" |     4.000000000 - 4|  4.000000000 - 4|  4.000000000 - 4
   "H" |     4.642814093 - 4|  4.642814093 - 4|  4.642814093 - 4
   "H" |     3.357185907 - 4|  3.357185907 - 4|  4.642814093 - 4
   "H" |     4.642814093 - 4|  3.357185907 - 4|  3.357185907 - 4
   "H" |     3.357185907 - 4|  4.642814093 - 4|  3.357185907 - 4
%

extrastates = 2

XCFunctional = lda_x + lda_c_pz_mod

NumberUnoccStates = 50

LinMinEnergy=0
LinMaxEnergy=40
LinEnergyStep=0.001
LinBroadening=0.1

=================================================================

As you see, I shifted your molecule, since in octopus the center of the 
box is at zero. I hope it helps.

Cheers,

Xavier

On Wed, 21 Apr 2010, O. Baris Malcioglu wrote:

> Dear all,
>
> I am getting a segmentation fault with the following input in the
> casida stage. I am using Octopus 3.2.0. The output file suggests
> everything goes fine up to unoccupied states. (No NaN, everything
> converges, etc...)
>
> Best,
> Baris Malcioglu
>
>
>
> #DebugLevel = 0
>
> Units=ev_angstrom
> %CalculationMode
> gs              | unocc            | casida
> "ground_state_" |  "unocc_states_" | "lrtddft_"
> 1               | 2                | 3
> %
>
> #DoubleGrid=yes
> BoxShape=parallelepiped
> Lsize=8 | 8 | 8
> #Radius=6.6
> Spacing=0.15
> PeriodicDimensions=3
>
> unocc_states_RestartDir = "ground_state_restart"
> lrtddft_RestartDir = "unocc_states_restart"
>
> FromScratch=no
>
> %Coordinates
> "C" |     4.000000000 |  4.000000000 |  4.000000000| no
> "H" |     4.642814093 |  4.642814093 |  4.642814093| no
> "H" |     3.357185907 |  3.357185907 |  4.642814093| no
> "H" |     4.642814093 |  3.357185907 |  3.357185907| no
> "H" |     3.357185907 |  4.642814093 |  3.357185907| no
> %
>
> extrastates = 2
>
>
> XCFunctional = lda_x + lda_c_pz_mod
>
> #ConvRelDens = 1e-5
> #ConvAbsDens = 1e-5
> EigenSolverMaxIter = 300
>
> NumberUnoccStates = 50
>
> LinMinEnergy=0
> LinMaxEnergy=40
> LinEnergyStep=0.001
> LinBroadening=0.1
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