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Author Topic: Problem in Deformation Potnetial calculation with VCA method  (Read 3451 times)

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Offline WeiShang

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Problem in Deformation Potnetial calculation with VCA method
« on: February 28, 2022, 08:48 »
Hello,
I'm trying to calculate deformation potential of the structure which was built in VCA method. The pseudopotential  was selected as FHI with basis set of DoubleZetaPolarized. An error occured after the Dynamical Matrix and Hamiltonian Derivatives was calculated successfully.
The error was: AttributeError: 'NoneType' object has no attribute 'orbitalMap'
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 13





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Offline Anders Blom

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Re: Problem in Deformation Potnetial calculation with VCA method
« Reply #1 on: April 6, 2022, 04:25 »
Tricky to say without the input file but clearly there is a problem with it saying "0 tasks" under HamiltonianDerivatives.
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