Dear Elie Moujaes,
you changed prefix, in pw calculation you used the default variable
('pwscf'), so you have to use the same in the eels input.
And maybe outdir too, because in pw you used '//', and in eels you used
'/'
Oscar
Il 2021-05-12 06:52 Elio Physics ha scritto:
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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_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
