MgO conventional cell

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 do with the demo version

A CRYSTAL17 evaluation copy is available free of charge for Linux and Windows operating systems. All functionalities of the full version are active, the only limit is the number of atoms, restricted to 10 per primitive cell.
For a quick introduction to CRYSTAL input and output a guided "CRYSTAL tour" is suggested.
Here below some example of systems that can be studied with the evaluation version of CRYSTAL17.

Minimal basis set Extended basis set
Beryllium bulk Beryllium bulk
MgO bulk MgO bulk
NiO bulk - ferromagnetic phase NiO bulk - ferromagnetic phase
Si bulk Si bulk
Diamond Diamond
Graphite monolayer  
  MgO (001) surface - monolayer
  CO on MgO (001) surface - monolayer
(SN)x polymer  
  Urea bulk

 

How to get the demo version

To get an evaluation copy you first have to register, you'll find the download link in your personal account page.


You will get the package crystal17_v1_0_2_demo.tar.gz

 

How to get the exectubles crystal and properties

- Untar the file  crystal17_v1_0_2_demo.tar.gz, you get the directory crystal17_v1_0_2_demo

-  Change to the directory and you will get 3 files:

crystal17_v102_demo_setup.exe  crystal17_v1_0_2_Linux-ifort17_emt64_demo.tar.gz  crystal17_v1_0_2_MacOsX-ifort17_demo.tar.gz

- Untar the file crystal17_v1_0_2_Linux-ifort17_emt64_demo.tar.gz for linux system and you will get bin directory

 - Change to the bin directory and you will get the directory Linux-ifort14_XE_emt64

- Change to the directory  Linux-ifort14_XE_emt64 and you will get the std directory

- Change to the directory  std and you will get the executables crystal and properties

 

Now create a directory in home directory and name it crystal-17 and put the put the executables crystal and properties inside it.

and add the path to the  ~/.bashrc file

 

#---------crystal path----------------------------------
export CRYSROOT=/home/algerien1970/abinitio/crystal-17
export PATH=$PATH:$CRYSROOT
#---------------------------------------------------------