[QE-users] Error using turbo_spectrum.x

[Iurii TIMROV]

Dear Elio,


> One more thing:  I just want to make sure that to get the absorption spectrum using EELS , we have to set any one of the qs in the eels input file (that is q1, q2 or q3) to a very small number say 0.001.


For the absorption spectrum Im(eps) one needs |q|->0 so this means e.g.

q1=0.001

q2=0.001

q3=0.001


Greetings,

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: Elio Physics <elio-physics at live.com>
Sent: Wednesday, October 27, 2021 9:11:14 PM
To: Iurii TIMROV; Quantum Espresso users Forum
Subject: Re: Error using turbo_spectrum.x

Dear Iurii,

the problem was the 'eels' flag. It should be set to .TRUE.,  which was missing in my input.  The "chi" and "eps" files were correctly produced.

One more thing:  I just want to make sure that to get the absorption spectrum using EELS , we have to set any one of the qs in the eels input file (that is q1, q2 or q3) to a very small number say 0.001.

Regards



________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Iurii TIMROV via users <users at lists.quantum-espresso.org>
Sent: Wednesday, October 27, 2021 2:55 PM
To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Error using turbo_spectrum.x


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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