[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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