[QE-users] error in turbo_eels.x

[Oscar Baseggio]

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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