View source for Quantum espresso/Example

As an example for a Quantum ESPRESSO job, we are looking at bulk Si.

 [leonhard@euler10 ~]$ '''module load intel/15.0.0 open_mpi/1.6.5 quantum_espresso/6.0'''
 [leonhard@euler10 ~]$ '''cat test.in''' 
 &control
  calculation = 'scf',
  prefix = 'Si_exc1',
 /
 &system
  ibrav = 2,
  celldm(1) = 10.26,
  nat = 2,
  ntyp = 1,
  ecutwfc = 20
 /
 &electrons
  mixing_beta = 0.7
 /
 ATOMIC_SPECIES
  Si 28.086 Si.pbe-rrkj.UPF
 ATOMIC_POSITIONS (alat)
  Si 0.0 0.0 0.0
  Si 0.25 0.25 0.25
 K_POINTS        (automatic)
  6 6 6 1 1 1
 [leonhard@euler10 ~]$ '''bsub -n 1 -W 4:00 -R "rusage[mem=2048]" "pw.x -i test.in > test.out"'''
 Generic job.
 Job <31465888> is submitted to queue <normal.4h>.
 [leonhard@euler10 ~]$ '''bjobs'''
 JOBID      USER        STAT  QUEUE      FROM_HOST   EXEC_HOST   JOB_NAME   SUBMIT_TIME
 31465888   leonhard    PEND  normal.4h  euler10                 * test.out Nov  9 16:11
 [leonhard@euler10 ~]$ '''bjobs
 JOBID      USER        STAT  Q'''UEUE      FROM_HOST   EXEC_HOST   JOB_NAME   SUBMIT_TIME
 31465888   leonhard    RUN   normal.4h  euler10     e1403       * test.out Nov  9 16:11
 [leonhard@euler10 ~]$ '''bjobs'''
 No unfinished job found
 [leonhard@euler10 ~]$ '''grep "!    total energy" test.out'''
 !    total energy              =     -15.74071929 Ry

The resource usage summary of the job can be found in the <tt>lsf.o31465888</tt> file.