Dear Vivek,
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'.
note that
nosym=.true.
noinv=.true.
need to be added to the nscf input of pw.x.
the namelists of epsilon.x contain the following variables:
NAMELIST / inputpp / prefix, outdir, calculation
NAMELIST / energy_grid / smeartype, intersmear, intrasmear, nw, wmax, wmin, &
nbndmin, nbndmax, shift
!
(as from qe/PP/src/epsilon.f90 )
the error you get ('reading namelist ENERGY_GRID') just means that you are
specifying unexpected variable names.
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.christhunath...@nuigalway.ie
Phone: +353 899811181, +91 9600752742
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--
Andrea Ferretti, PhD
S3 Center, Istituto Nanoscienze, CNR
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322; Skype: andrea_ferretti
URL: http://www.nano.cnr.it
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