Dear all:

Mauro Stener wrote:
> does anybody know how to calculate the
> electron density from TAPE21 after
> a spin-orbit calculation?
>
> I need the true density (Not fitted) over
> a grid of points generated by myself.
>
> I know how to do it in a non-relativistic
> calculation, as described in page 199 of
> the ADF2002.01 User Guide.
>
> Unfortunately the spin-orbit section of the
> ADF2002.01 USER GUIDE is 'to be completed'.
>
> Any hint or suggestion is welcome.
>
> thank you in advance

Answer:
I think that this requires some programming.
If you have the source code of ADF
you can find in $ADFHOME/adf/toten
the subroutine scfrho.d that calculates the scf density
Note that for spin-orbit coupling ioprel>10.

You can use $ADFBIN/pkf TAPE21
to see which sections are present on TAPE21.
Unfortunately in the case of spin-orbit coupling
densf is at present not useful.

Best regards,
Erik van Lenthe
----------------------------------------------------------------------
Dr. Erik van Lenthe SCIENTIFIC COMPUTING & MODELLING NV
Tel: +31 20 44 47615 Vrije Universiteit, Theoretische Chemie
secretary: 44 47519 De Boelelaan 1083
 fax: 44 47629 1081 HV Amsterdam, The Netherlands
 e-mail: vanlenthe@scm.com http://www.scm.com
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Received on 2002-04-18 15:06:53