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Where can I get further information?

Please note: The FAQ pages at the HPCVL website are continuously being revised. Some pages might pertain to an older configuration of the system. Please let us know if you encounter problems or inaccuracies, and we will correct the entries.

Crystal is not a simple program to run. The format of the input files is not very intuitive, and it is usually necessary to run a series of test jobs before "getting it right". The theory underlying Crystal is rather involved, and should be studied before using the program. The best introduction into the theoretical background is probably given in C. Pisani, R.Dovesi and C.Roetti, "Hartree-Fock ab-initio of crystalline systems" Lecture Notes in Chemistry, Vol. 48, Springer Verlag, Heidelberg, 1988.

It is pretty much impossible to use the program efficiently without reading the User's Manual, which is available here in PDF format. There is a Crystal homepage with information about the program, including its capabilities, reference to basis sets, literature and even an FAQ .

In the Crystal program, memory is allocated statically, which means that all arrays in the program are dimensioned at compile time. A a consequence, it is very well possible that a recompilation of the source code is necessary for larger compilations. The present compilation of Crystal is "standard size", which can handle 150 atoms, 700 atomic orbitals, and 300 shells per unit cell. Especially for highly symmetric compounds and large molecular crystals, these limitations can be felt very quickly. If you need a recompiled version of Crystal, please contact HPCVL. If you encounter problems with running Crystal (or other software on HPCVL machines), HPCVL offers user support. Since some of our support people are solid-state physicists and theoretical chemists, it is possible that we can even help you specifically with Crystal. If not, we can try to direct you to people who can.