[QE-users] error in turbo_eels.x

[Elio Physics]

Dear Oscar ,

Thanks for your reply. These have been changed when I copied pasted the input to the e-mail.  The output directories and prefix are the same in both inputs.

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________________________________
From: Oscar Baseggio <obaseggi at sissa.it>
Sent: Wednesday, May 12, 2021 2:19:15 AM
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Cc: Elio Physics <Elio-Physics at live.com>
Subject: Re: [QE-users] error in turbo_eels.x

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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