[QE-users] non unifrom kpt grid at epsilon.x

[Vivek Christhunathan]

Dear QE users,

When I run epsilon.x, I received the following error message such as '*non
unifrom kpt grid'.* And I added nosym = .TRUE. and noinv = .TRUE. in to my
epsilon.x input file by reading other related threads but I got an another
error message such as '*reading namelist ENERGY_GRID'*.

How can I solve this problem to find an absorption spectrum of my system? I
have tried a lot to rectify this error by reading all the related threads
from QE but I couldn't solve. I would be very grateful if you help me out
in this regard. My input file is attached below.

Thanks in advance.

# scf cal:

&control
calculation = 'scf'
restart_mode = 'from_scratch'
prefix = 'TiLaO2'
!tstress = .true.
!tprnfor = .true.
pseudo_dir = './'
outdir = './outTiLaO2'
!wf_collect=.true.
!forc_conv_thr = 1d-5
!etot_conv_thr = 1D-6
/
&system
ibrav = 0
celldm(1) = 14.1
nat = 24
ntyp = 3
ecutwfc = 45.0
ecutrho = 600.0
occupations='smearing',
smearing='gaussian',
degauss=0.02
nosym = .true.
nbnd = 250
!input_dft = 'pbe0'
/
&electrons
!mixing_beta = 0.2,
!conv_thr = 1.0d-10,
!electron_maxstep = 200,
!diagonalization='cg'
/
&IONS
!ion_dynamics = 'bfgs'
/
&cell
!cell_factor = 3
/
ATOMIC_SPECIES
 Ti 47.867    Ti.UPF
 La 138.9055  La.UPF
 O  16.00     O.UPF
CELL_PARAMETERS (alat)
   0.970433204   0.000000000   0.000000000
   0.000000000   0.485978167   0.000000000
   0.000000000   0.000000000   1.175525500
ATOMIC_POSITIONS (crystal)
Ti       0.009094487   0.000000000   0.002015229
Ti       0.490905513   0.000000000   0.002015229
Ti       0.250000000   0.500000000   0.490725356
La       0.750000032   0.500000000   0.508800424
Ti       0.000769873   0.500000000   0.229350411
Ti       0.499230127   0.500000000   0.229350411
Ti       0.250000000   0.000000000   0.742953212
Ti       0.750000032   0.000000000   0.795621939
O        0.008611878   0.000000000   0.218707131
O        0.491388122   0.000000000   0.218707131
O        0.250000000   0.500000000   0.711522210
O        0.750000032   0.500000000   0.791402124
O        0.019968127   0.500000000   0.437935831
O        0.480031873   0.500000000   0.437935831
O        0.250000000   0.000000000   0.965224113
O        0.750000032   0.000000000   1.010110028
O        0.250000000   0.000000000   0.526310836
O        0.750000032   0.000000000   0.594454704
O        0.012728211   0.500000000   0.011818103
O        0.487271789   0.500000000   0.011818103
O        0.250000000   0.500000000   0.253384075
O        0.750000032   0.500000000   0.243781210
O        0.003322358   0.000000000   0.783028197
O        0.496677642   0.000000000   0.783028197
K_POINTS automatic
3 3 3 1 1 1

# epsilon.x:

&INPUTPP
calculation = 'eps'
prefix = 'TiLaO2'
outdir = './outTiLaO2'
/
&energy_grid
smeartype='gauss',
intersmear=0.1,
!intrasmear=0.0d0,
wmax=30.0,
wmin=0.0,
nw=1000,
!shift=0.0d0,
nosym = .TRUE.
noinv = .TRUE.
/



Kind Regards,

Vivek C


__________________________________

Vivek Christhunathan

PhD researcher

Mechanical Engineering

College of Engineering and Informatics

Room 2053

Alice Perry Engineering Building

National University of Ireland Galway

Ireland
E-mail: v.christhunathan1 at nuigalway.ie
Phone: +353 899811181, +91 9600752742
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