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.
In order to be able to perform transport simulations, OMEN needs to be installed on your local machine. To obtain the latest version of OMEN that is integrated with CP2K, please contact Prof. Mathieu Luisier (homepage).
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 …