This tutorial aims at providing a guide on how to run first-principles quantum transport calculations using CP2K and OMEN, an NEGF / tight-binding based quantum transport simulator.
To perform transport simulations, a version of OMEN that is integrated with CP2K needs to be installed on your local machine. The latest version of the source code can be obtained via:
> svn co https://github.com/saschabrueck/dft-transport/trunk omen
For convenience, an installer script is distributed with the code that installs CP2K-OMEN together with all the solvers/libraries that may be employed for transport calculations.
In order to compile CP2K-OMEN, follow the following steps:
libcp2k, for example:
> make -j N ARCH=Linux-x86-64-gfortran VERSION=popt libcp2k
makefiles/and using a sample
arch1.mk) write a
myarch.mk) according to your local installations.
src/, and run configure:
> ./configure --with-arch=myarch
--with-pardiso --with-mumps --with-superlu --with-pexsi --with-splitsolve --with-fempoisson
src/) will create an executable named
> make -j N
To run CP2K-OMEN
> mpirun -np N ./transport myinput.inp
The input file,
myinput.inp , should contain a
&TRANSPORT section. For more details, see the corresponding page on CP2K's Reference Manual: TRANSPORT.
more to come …