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howto:cp2k_omen

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 a sample .mk file (e.g. arch1.mk) write a .mk file (say, myarch.mk) according to your local installations.
  • Make sure DFLAGS contains -Dlibcp2k .
  • cd to the source directory, src/ , and run configure:
     > ./configure --with-arch=myarch 
  • Various solvers can be enabled by passing 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 current directory (src/) will create an executable named transport :
     > 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.

Examples

more to come …

howto/cp2k_omen.txt · Last modified: 2016/10/09 12:23 by hbani