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: [email protected], [email protected]
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