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- User's Guide -

DGrid 5.0

Miroslav Kohout

DGrid-5.0 computes and evaluates gridded fields utilizing of the information about the wavefunction as given in special wavefunction file. All the values, gradients, and Hessian matrices are computed analytically (as far as possible). This is not always the case for solid state calculations. Usually, only the precomputed grid were evaluated numerically. The preceeding version, DGrid-4.6, was able to access the data from the full potential solid state code Elk. Dr. Alexey I. Baranov succeeded to create of an interface to this (open source) program. This not only enabled DGrid-4.6 to determine the critical points and interconnection lines for solid state compound, but also to compute the overlap integrals and thus to evaluate the fluctuation and the delocalization indices. DGrid-5.0 has no access to the Elk modules, however, it is now possible to create a wavefunction file for the solid state code FHI-aims, thanks to an interface written by Dr. Alim Ormeci.

Starting with DGrid-5.0 the control files can perform several jobs in a sequence. This enables the user to perform a series of evaluation jobs with a single control file. Moreover, as the file names a created during the run, there will be clear connection between the results. With this it is easier to evaluate which files are derived from another files in a given task.

Rudimentary help for certain parts of DGrid is given by calling:

{\tt dgrid -h}

which prints the following information:


dgrid -p print property keywords
dgrid -s print spin keywords
dgrid -t print type keywords
dgrid -u utilities
dgrid -v print DGrid version

The manual was written with Latex using the SVMono style. The permission of Springer is acknowledged.

Dresden, January 2017M. K.

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MK 2017-01-23