[QE-users] error in turbo_eels.x
Elio Physics
Elio-Physics at live.com
Wed May 12 06:52:20 CEST 2021
Dear all,
I am trying to use the turbo_eels.x and turbo_spectrum.x to obtain the optical properties of a 2D material I am working on.
I have run the 'Al' example and it went smoothly. However when applied to my system, the code crashes with the message:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
task # 0
from read_b_g_z_file : error # 1
Error reading file
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
I am running an scf calculation :
&control
calculation='scf',
tstress=.true.,
tprnfor=.true.,
pseudo_dir = '/',
wf_collect=.true.
outdir='//'
etot_conv_thr=1.0D-6
forc_conv_thr=1.0D-5
/
&system
ibrav= 0, A=3.29, nat=3, ntyp= 2, ecutwfc=90, occupations='smearing',smearing='mp', degauss=0.009, nbnd=60, noncolin=.true., lspinorb=.true.
/
&electrons
electron_maxstep=2000
conv_thr=1.D-7,
mixing_beta=0.05D0,
mixing_mode='plain',
diago_david_ndim=2,
/
&ions
ion_dynamics='bfgs'
/
&cell
cell_dynamics='bfgs'
press=0.0
cell_dofree='2Dxy'
/
CELL_PARAMETERS alat
0.983600064 -0.000000000 0.000000000
-0.491800032 0.851822642 0.000000000
0.000000000 0.000000000 6.079027356
ATOMIC_SPECIES
.
.
ATOMIC_POSITIONS crystal
.
.
K_POINTS {automatic}
32 32 1 0 0 0
followed by the turbo_eels.x input
&lr_input
prefix = '/',
outdir = '/',
restart_step = 250,
restart = .false.
/
&lr_control
itermax = 50,
q1 = 0.000,
q2 = 0.000,
q3 = 0.005
/
Any help would be appreciated
Elie Moujaes
Federal University of Rondonia
Brazil
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