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Geometrical Optimization
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…
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Geometrical Optimization
How to do a volume optimization of MgO
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…
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Electronic Calculations
How to calculate the Band Structure of Silicon
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…
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WF Calculations
How to run a MgO wavefunction calculation
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. …
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Crystal Code
A quick tour of CRYSTAL input and output
The CRYSTAL program The CRYSTAL program has been jointly developed by The Theoretical Chemistry Group at the University of Torino (Italy) and t…
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Installation
How to get the Demo version of crystal-17
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…
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My name is Dr Abderrahmane Reggad. I'm a 54 year old and I am a researcher in materials' sciences.
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