[QE-users] Error using turbo_spectrum.x

[Iurii TIMROV]

Could you try to run with Quantum ESPRESSO v6.8? Are you sure that calculations using pw.x and turbo_eels.x finished successfully? If yes, could you share your input and output files using Google Drive?


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Elio Physics <Elio-Physics at live.com>
Sent: Wednesday, October 27, 2021 6:03:27 PM
To: Quantum Espresso users Forum
Subject: [QE-users] Error using turbo_spectrum.x

Dear all,

I am using the turbo_wwls.x and turbo_spectrum.x to obtain the absorption of a structure I have. I have successfully run the pw.x  and the turbo_ells.x executables. However, when running the turbo_spectrum.x ,  I have obtained the following error:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine read_b_g_z_file (1):
     Error reading file
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

I have checked the 'prefix' and the 'outdir' in all input files. They are the same.  The 'b_g_z' file is found in the OUT/tmp_eels directory. I have copied this file to the OUT directory and to the main directory of the system's folder , but in vain. I still get the same error. ANy help would be appreciated. The input files are below:

scf.in

&control
    prefix='pds2'
    calculation='scf',
     tstress=.true.,
    tprnfor=.true.,
     pseudo_dir = '/fefs1/physics/eamoujaes/PSEUDO-CREATED'
      wf_collect=.true.
   outdir='/fefs1/physics/eamoujaes/PdS2/1H/OPTICAL/TDDFPT/OUT'
   etot_conv_thr=1.0D-6
    forc_conv_thr=1.0D-5

 /
 &system
    ibrav= 4, A=3.980136, C=20, nat=3, ntyp= 2, ecutwfc=100,  occupations='smearing',smearing='mp', degauss=0.011, 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,
    diago_full_acc=.true.

 /
&ions
ion_dynamics='bfgs'
/

&cell
cell_dynamics='bfgs'
press=0.0
cell_dofree='2Dxy'
/

ATOMIC_SPECIES
 Pd   106.42    Pd.upf
 S      32.065   S.upf

ATOMIC_POSITIONS crystal
Pd            0.3333333330        0.6666666660        0.2500000000
S            0.6666666660        0.3333333330        0.1654692842
S            0.6666666660        0.3333333330        0.3345307158
K_POINTS {automatic}
24 24 1 0 0 0

turbo-eels input:

&lr_input
prefix='pds2'
outdir='/fefs1/physics/eamoujaes/PdS2/1H/OPTICAL/TDDFPT/OUT'
restart_step=50
restart=.false.
/
&lr_control
itermax=500
q1=0.001
q2=0.000
q3=0.000
/
turbo-spectrum-input

&lr_input
prefix='pds2'
outdir='/fefs1/physics/eamoujaes/PdS2/1H/OPTICAL/TDDFPT/OUT'
itermax0=500
itermax=20000
extrapolation='osc'
epsil=0.02
units=1
start=0.0
end=50.0
increment=0.01
/

The QE version I am using in qe-6.4.1.

Regards

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