SIESTA
===================================

Following version is available. 

.. csv-table:: 
   :header: "version", "module","execution queue"
   :widths: 20, 79, 1

   "5.2.2", "/work/app/SIESTA/siesta-5.2.2/_build/Src/siesta", "P_030 TP_002 MP_001 CP_001 DP_002 S_001 CS_001"

.. attention::
  Execute following command in advance.

  module load oneapi/2025.0.1

- Job Submission Script

.. code-block :: none

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

   module load oneapi/2025.0.1 2> /dev/null

   cd ${PBS_O_WORKDIR}

   mpirun [ -np MPI total tasks ][ -ppn MPI tasks per node ] /work/app/SIESTA/siesta-5.2.2/_build/Src/siesta < input file > output file 2> error file

- Example

.. code-block :: none

   #!/bin/sh 
   #PBS -l select=1 
   #PBS -q P_030 
   #PBS -N siesta
   
   module load oneapi/2025.0.1 2> /dev/null

   cd ${PBS_O_WORKDIR}
   
   mpirun -np 112 -ppn 112 /work/app/SIESTA/siesta-5.2.2/_build/Src/siesta < input.fdf > siesta.out 2> siesta.err