Ab initio Calculations Using Crystal Code

How to do a lattice parameter optimization of MgO

We need only the input file Input file MgO.opt MGO BULK - CELL OPT CRYSTAL 0 0 0 225 4.217 2 12 0. 0. 0. 8 0.5 0.5 0.5 OPTGEOM CELLONLY END…

Geometrical Optimization

We need only the input file Input file MgO_EOS.d12 MGO BULK CRYSTAL 0 0 0 225 4.26068985 2 12 0. 0. 0. 8 0.5 0.5 0.5 EOS RANGE 0.92 1.08…

Electronic Calculations

To calculate the band structure of Silicon we need 2 input files: - one for wave function (or SCF) calculation - and the other for the band calculat…

WF Calculations

We need the input file mgo_sto3g.d12 MgO bulk CRYSTAL 0 0 0 225 4.21 2 12 0. 0. 0. 8 0.5 0.5 0.5 END 12 3 1 0 3 2. 0. 1 1 3 8. 0. …

Crystal Code

The CRYSTAL program The CRYSTAL program has been jointly developed by The Theoretical Chemistry Group at the University of Torino (Italy) and t…

Installation

The Crystal code is a commercial but you get the demo version for free which allows to simulate systems containg up to 10 atoms. What you can d…