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

[Robertson Burgess]

Hi Yang

You are running the dynamic calculation in the same directory as the gs calculation?
The ground state calculation did end correctly, and there are a pile of files named N.obf in the restart/gs folder, where N is an integer in 10 digits?

Bob

>>> <octopus-users-request at tddft.org> 25/05/2010 9:00 pm >>>



Dear everyone,

I am doing a TDDTF example job followed the tutorial. Firstly, I did the
ground state calculation?then I changed the inp file to do the dynamic
calculation. While some mistake happen, the message is listing bellow:

**************************** FATAL ERROR *****************************

*** Fatal Error (description follows)

*--------------------------------------------------------------------

* Could not read KS orbitals from 'restart/gs/'

* Please run a ground-state calculation first!

**********************************************************************

While I indeed have done the ground state calculation.

Is there anyone could give me some suggestion? Thank so much.

The ground state calculation inp:

CalculationMode = gs

Units = eV_Angstrom

radius = 3.5

spacing = 0.25

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)

%

The time-dependent calculation inp:

CalculationMode = td

Units = eV_Angstrom

radius = 3.5

spacing = 0.175

CH = 1.094

%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

Best Regards

Yang Jing



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