Wannier90
===================================

Following version is available.

.. csv-table:: Large-scale Parallel Computing Server
   :header: "version", "module","execution queue"
   :widths: 20, 79, 1

   "3.1.0", "/work/app/Wannier90/wannier90-3.1.0/wannier90.x", "P_030 TP_002 MP_001 CP_001 DP_002 S_001 CS_001"

.. attention::

   Execute following command in advance.

   module load oneapi/2023.2.0

- Job Submission Script

.. code-block :: none

   #!/bin/sh 
   #PBS -l select=nodes
   #PBS -q queue
   #PBS -N jobname

   module -s load oneapi/2023.2.0

   cd ${PBS_O_WORKDIR}

   mpirun [ -np MPI total tasks ][ -ppn MPI tasks per node ] -hostfile $PBS_NODEFILE /work/app/Wannier90/wannier90-3.1.0/wannier90.x input file > output file 2> error file

- Example

.. code-block :: none

   #!/bin/sh 
   #PBS -l select=1:ncpus=8:mem=32gb 
   #PBS -q CP_001 
   #PBS -N wannier90 

   module -s load oneapi/2023.2.0
   
   cd ${PBS_O_WORKDIR}

   mpirun -np 8 -ppn 8 -hostfile $PBS_NODEFILE /work/app/Wannier90/wannier90-3.1.0/wannier90.x gaas > gaas.out 2> gaas.err