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howto:cp2k_omen

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How to perform DFT+NEGF transport calculations with CP2K and OMEN

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).

Compile and Run

In order to compile CP2K-OMEN follow the following steps:

Compile CP2K

  • Compile CP2K with target libcp2k , for example:
     > make -j N ARCH=Linux-x86-64-gfortran VERSION=popt libcp2k 

Compile OMEN

  • cd to makefiles/ and using the sample .mk file (arch1.mk) write a .mk file (say, myarch.mk) according to your local installations.
  • In order to use CP2K add -Dlibcp2k to DFLAGS.
  • cd to the source directory, src/ , and run configure:
     > ./configure --with-arch=myarch 
  • Various solvers can be enabled by adding one or multiple of the following options to the configure script:
     --with-pardiso --with-mumps --with-superlu --with-pexsi --with-splitsolve --with-fempoisson 
  • Now, running make in the src directory will create an executable named transport :
     > make -j N 

To run CP2K-OMEN

 > mpirun -np N ./transport myinput.inp 

Examples

more to come …

howto/cp2k_omen.1476006274.txt.gz · Last modified: 2020/08/21 10:15 (external edit)