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adammichalchukadammichalchuk 

Orbital Visualisation

Hello,

We see in the literature it is possible to visualise the resulting molecular orbitals from a CASTEP calculation, using keyword 'write_orbitals : true' in the *param file of a SP calculation. Loading these outputs into Materials Studio, we are able to see the energies of the orbitals, but not the 3D visualisations. On generation, MS gives an error that it cannot read the density from the *check file. Does anyone have experience with this?

Many thanks in advance
Felix HankeFelix Hanke
Hi, 
rather than modifying the input file by hand, please use the 'Orbitals' checkbox on the CASTEP Calculation | Properties dialog when running your job. This guarantees that all the correct files are brought back and imported appropriately. 
All the best, 
Felix
adammichalchukadammichalchuk
Hi Felix,

Thanks for the suggestion. I have tried this, copied all files from Mat Stud into the calculation, but unfortunately the error is the same:

''Import Orbitals: Error: Unable to obtain density from CASTEP checkpoint file"

Best,
Adam