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

[#YANG JING#]

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

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