Hello.

I am doing geometry optimization and Raman spectra calculations for organic crystals with CASTEP program. I am using PBE-D (D - Grimme correction) method.

We recently  updated our Material Studio from 6.0 to 6.1 version and it turned out, that actually CASTEP cannot calulate PBE-D frequencies with default Linear Response Procedure. In CASTEP forum, Dr Keith Refson recommended to use finite displacement method. Unfortunately I don't see this option in Material Studio. Yes, I can specify "Finite displacement" for Phonons (attached picture), but I didn't find this option for "Polarizability, IR and Raman Spectra". 

So, when I run CASTEP in Material Studio, Phonons calculations run OK,  but in next step, when it starts to calculate Raman spectra the program exits with  the following error:

%        DFT-SEDC: DFT SemiEmpirical Dispersion interaction Correction module

%      +----------------------------------------------------------------------+

% 

%      Copyright (c) 2008 Erik McNellis and Joerg Meyer, Fritz-Haber-Institut

%      der MPG. Distributed under the GNU Lesser General Public License (LGPL).

%      Please cite "Erik R. McNellis, Joerg Meyer, and Karsten Reuter,

%      Phys. Rev. B 80, 205414 (2009)" in all publications using this module.

% 

%      'G06'/PBE PBC image shells counted    =              9

%      'G06'/PBE total energy correction     =   -11.28936958 [eV]

%      'G06'/PBE correction |F|max           =     0.07414542 [eV/A]

???????????????????????????????????????????????????????????????????????????????

     WARNING: Density Functional Perturbation Theory (linear response) with     

              semi-empirical dispersion correction is not implemented.          

              Calculation       A B O R T E D                                   

???????????????????????????????????????????????????????????????????????????????

If somebody knows how to specify finite displacement method for frequencies calculation using Material Studio?

So far I just manually inserted  the following command in Efield.param file

calculate_raman : true

phonon_method : finitedisplacement

and run it manually (without Material Studio) in my cluster. But I hope there is a normal way to do it.

Thank you,

Boris