[Octopus-users] Could not read KS orbitals from 'restart/gs/

[Micael Oliveira]

Hi,

  Looking again at your input files, it seems you don't have the same 
number of hydrogen atoms in both runs. Could that be the problem?

  Micael

On 05/26/2010 01:22 PM, #YANG JING# wrote:
> Hi, Micael,
>
> Thanks for you kind suggestion.
>
> And I have changed my inp files to make sure that I am using the same
> space and bond-length. But I am afraid the same error appeared.
>
> Could not load any previous restart information.
>
> **********************************************************************
>
> ** Warning:
>
> ** Could not load restart/td: Starting from scratch
>
> Info: Loading restart information.
>
> ******************** Loading restart information *********************
>
> No files could be read. No restart information can be used.
>
> **********************************************************************
>
> **************************** FATAL ERROR *****************************
>
> *** Fatal Error (description follows)
>
> *--------------------------------------------------------------------
>
> * Could not read KS orbitals from 'restart/gs/'
>
> * Please run a ground-state calculation first!
>
> **********************************************************************
>
> My inp for gs calculation is :
>
> CalculationMode = gs
>
> Units = eV_Angstrom
>
> radius = 3.5
>
> spacing = 0.175
>
> CH = 1.2
>
> %Coordinates
>
> "C" | 0 | 0 | 0
>
> "H" | CH/sqrt(3) | CH/sqrt(3) | CH/sqrt(3)
>
> "H" | -CH/sqrt(3) |-CH/sqrt(3) | CH/sqrt(3)
>
> "H" | CH/sqrt(3) |-CH/sqrt(3) | -CH/sqrt(3)
>
> "H" | -CH/sqrt(3) | CH/sqrt(3) | -CH/sqrt(3)
>
> %
>
> My inp for dynamic calculation is:
>
> CalculationMode = td
>
> Units = eV_Angstrom
>
> radius = 3.5
>
> spacing = 0.175
>
> CH = 1.2
>
> %Coordinates
>
> "C" | 0 | 0 | 0
>
> "H" | CH/sqrt(3) | CH/sqrt(3) | CH/sqrt(3)
>
> "H" | -CH/sqrt(3) |-CH/sqrt(3) | CH/sqrt(3)
>
> "H" | -CH/sqrt(3) | CH/sqrt(3) | -CH/sqrt(3)
>
> %
>
> T = 0.1
>
> dt = 0.002
>
> TDEvolutionMethod = aetrs
>
> TDMaximumIter = T/dt
>
> TDTimeStep = dt
>
> Thanks very much, really appreciate your help.
>
> Best Regards
>
> Yang Jing
>
> Hi Yang,
>
> The reason why your TD calculation fails to start is that you are using
>
> a different spacing and a different bond-length than in the GS run,
>
> which leads to a different mesh. You must always use the same mesh for
>
> both calculations.
>
> Micael
>