RESPACK is a first-principles calculation software for evaluating the interaction parameters of materials. It is able to calculate the maximally localized Wannier functions, the RPA response functions, and frequency-dependent electronic interaction parameters. RESPACK receives its input data from a band calculation using norm-conserving pseudopotentials with plane-wave basis sets. Utilities which convert a result of xTAPP or Quantum ESPRESSO to an input for RESPACK are prepared. The software has been used successfully for a wide range of materials such as metals, semiconductors, transition-metal compounds, and organic compounds. It supports OpenMP / MPI parallelization.

Homepage

Official pate: https://sites.google.com/view/kazuma7k6r

Installed latest version

respackvars-20200113 (2023/02/01)

How to use RESPACK on the ISSP supercomputer 

  • In the following, replace $MA_ROOT with the folloing directory.
    • System B
      • /home/issp/materiapps/oneapi_compiler_classic-2023.0.0--openmpi-4.1.5
    • System C
      • /home/issp/materiapps/PrgEnv-intel_8.3.3
  • The directory where RESPACK is installed.
    • $MA_ROOT/respack
  • The directory where the execution file of RESPACK is installed.
    • $MA_ROOT/respack/respack-20200113-1/bin
  • (*) The build option can be checked by typing the following command: 
    $ less /home/issp/materiapps/intel/respack/respack-20200113-1.log

  • The directory where sample scripts and input files are stored.
    • $MA_ROOT/respack/sample_jobscript/respack.sh

Measurement of the number of times used

  • We measure the number of uses of PASUMS software on the ISSP supercomputer. This becomes an important indicator for evaluating the significance of the project, and we appreciate your cooperation. We can also count the number of users who use versions of the software that are not pre-installed, so we would appreciate your cooperation in counting the number of users to help us understand how the software is being used (for details, please click here). 

Contact

  • How to Execute on ISSP Supercomputer System
    Software Consultation Service for ISSP Supercomputer
    center-apps__at__issp.u-tokyo.ac.jp (please replace __at__ by @)