[Octopus-users] Segmentation fault in periodic casida calculation

[Xavier Andrade]

Hi Baris,

The Casida formalism is only valid for finite systems, so Octopus (or any 
other TDDFT code) cannot do the calculation you are asking for.

In any case, it should not segfault but stop with an error. Can you give 
us details about you platform and compilation options (architecture, 
operating system, compilers, etc.)? Did you try to set the stack size to 
unlimited?

Cheers,

Xavier

You shouldn't get a segmentation fault,


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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