[QE-users] Error in occupation factor calculation using epsilon.x

[Soumyadeep]

Dear All,
   I am getting following error in occupation factor calculation using 
epsilon.x of QE-6.4.1 for metals. In post-processing user guide it is 
recommended that to calculate occupation factor first for metallic 
systems. The error message and input files are,

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
      Error in routine epsilon (1):
      invalid CALCULATION = occ
  
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

      stopping ...

  My input files are,
SCF: &control
     calculation='scf'
     restart_mode='from_scratch',
     pseudo_dir ='/home2/hghosh/ocean_pkt/test2/'
     outdir='./'
     prefix='LiF'
     verbosity='high'
     wf_collect = .true.
     tstress = .false.
     tprnfor = .true.
  /
  &system
   ibrav = 0
   nat = 2
   ntyp = 2
   noncolin = .false.
   lspinorb = .false.
   occupations = 'smearing'
   smearing = 'gaussian'
   degauss = 0.002
   nspin  = 1
   tot_charge  = 0.0
   nosym = .true.
   noinv = .true.
   ecutwfc = 100,
   ecutrho = 400,
  /
  &electrons
   conv_thr = 1.0d-10
   mixing_beta = 0.7
   electron_maxstep = 50
   startingwfc = 'atomic+random'
   startingpot = 'atomic'
   diagonalization = 'david'
/
&ions
/
ATOMIC_SPECIES
  Li    6.9410   03-li.lda.fhi.UPF
   F   18.9984   09-f.lda.fhi.UPF

CELL_PARAMETERS (cubic)
   0.000000000000000       3.79834923700000        3.79834923700000
    3.79834923700000       0.00000000000000        3.79834923700000
    3.79834923700000       3.79834923700000        0.00000000000000

ATOMIC_POSITIONS crystal
Li     0.5000000000     0.5000000000     0.5000000000
F      0.0000000000     0.0000000000     0.0000000000

K_POINTS automatic
12 12 12  1  1  1


EPSILON: &inputpp
   outdir='./'
   prefix='LiF'
   calculation='occ'
/
&energy_grid
   smeartype='gauss'
   intersmear=1.0
   intrasmear=0.5
   wmax=30.0
   wmin=0.0
   nw=600
   shift=0.0
/

      Please help me to overcome this error.

with many thanks and best regards
Soumyadeep
-------------------------------------------------------------------
Soumyadeep Ghosh,
Senior Research Fellow,
Homi Bhabha National Institute (HBNI),
Raja Ramanna Centre for Advanced Technology, Indore, India-452013
Mob: (+91)9424664553
User Lab: 0731244-2580
Email: soumyadeepghosh35 at gmail.com, soumyadeep at rrcat.gov.in
-------------------------------------------------------------------