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Thank you</div>
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<div id="divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Iurii TIMROV <iurii.timrov@epfl.ch><br>
<b>Sent:</b> Thursday, October 28, 2021 5:25 AM<br>
<b>To:</b> Elio Physics <elio-physics@live.com>; Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: Error using turbo_spectrum.x</font>
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Dear Elio,</p>
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<br>
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<span style="font-family:Calibri,Helvetica,sans-serif,serif,EmojiFont">> 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. </span><br>
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For the absorption spectrum Im(eps) one needs |q|->0 so this means e.g.</p>
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q1=0.001</p>
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q2=0.001</p>
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q3=0.001</p>
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Greetings,</p>
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Iurii</p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
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<div id="x_divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Elio Physics <elio-physics@live.com><br>
<b>Sent:</b> Wednesday, October 27, 2021 9:11:14 PM<br>
<b>To:</b> Iurii TIMROV; Quantum Espresso users Forum<br>
<b>Subject:</b> Re: Error using turbo_spectrum.x</font>
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Dear Iurii,</div>
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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.<br>
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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.
<br>
</div>
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<br>
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Regards</div>
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<div id="x_divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Iurii TIMROV via users <users@lists.quantum-espresso.org><br>
<b>Sent:</b> Wednesday, October 27, 2021 2:55 PM<br>
<b>To:</b> Quantum Espresso users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> Re: [QE-users] Error using turbo_spectrum.x</font>
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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?</p>
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HTH</p>
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Iurii</p>
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<div id="x_x_divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Elio Physics <Elio-Physics@live.com><br>
<b>Sent:</b> Wednesday, October 27, 2021 6:03:27 PM<br>
<b>To:</b> Quantum Espresso users Forum<br>
<b>Subject:</b> [QE-users] Error using turbo_spectrum.x</font>
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Dear all,</div>
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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:</div>
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<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
<div> Error in routine read_b_g_z_file (1):</div>
<div> Error reading file</div>
<span> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</span></div>
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<span><br>
</span></div>
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<span>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:</span></div>
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<span><br>
</span></div>
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<u><span>scf.in <br>
</span></u></div>
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<u><span><br>
</span></u></div>
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<u><span></span></u>&control
<div> prefix='pds2'</div>
<div> calculation='scf',</div>
<div> tstress=.true.,</div>
<div> tprnfor=.true.,</div>
<div> pseudo_dir = '/fefs1/physics/eamoujaes/PSEUDO-CREATED'</div>
<div> wf_collect=.true.</div>
<div> outdir='/fefs1/physics/eamoujaes/PdS2/1H/OPTICAL/TDDFPT/OUT'</div>
<div> etot_conv_thr=1.0D-6</div>
<div> forc_conv_thr=1.0D-5</div>
<div><br>
</div>
<div> /</div>
<div> &system</div>
<div> 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.</div>
<div><br>
</div>
<div>/<br>
</div>
<div> &electrons</div>
<div> electron_maxstep=2000</div>
<div> conv_thr=1.D-7,</div>
<div> mixing_beta=0.05D0,</div>
<div> mixing_mode='plain',</div>
<div> diago_david_ndim=2,</div>
<div> diago_full_acc=.true.</div>
<div><br>
</div>
<div> /</div>
<div>&ions</div>
<div>ion_dynamics='bfgs'</div>
<div>/</div>
<div><br>
</div>
<div>&cell</div>
<div>cell_dynamics='bfgs'</div>
<div>press=0.0</div>
<div>cell_dofree='2Dxy'</div>
<div>/</div>
<div><br>
</div>
<div>ATOMIC_SPECIES</div>
<div> Pd 106.42 Pd.upf</div>
<div> S 32.065 S.upf</div>
<div><br>
</div>
<div>ATOMIC_POSITIONS crystal</div>
<div>Pd 0.3333333330 0.6666666660 0.2500000000</div>
<div>S 0.6666666660 0.3333333330 0.1654692842</div>
<div>S 0.6666666660 0.3333333330 0.3345307158</div>
<div>K_POINTS {automatic}</div>
<span>24 24 1 0 0 0</span></div>
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<span><br>
</span></div>
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<u><span>turbo-eels input:</span></u></div>
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<u><span><br>
</span></u></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<u><span></span></u>
<div>&lr_input</div>
<div>prefix='pds2'</div>
<div>outdir='/fefs1/physics/eamoujaes/PdS2/1H/OPTICAL/TDDFPT/OUT'</div>
<div>restart_step=50</div>
<div>restart=.false.</div>
<div>/</div>
<div>&lr_control</div>
<div>itermax=500</div>
<div>q1=0.001</div>
<div>q2=0.000</div>
<div>q3=0.000</div>
<span>/</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<u><span>turbo-spectrum-input</span></u></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<u><span><br>
</span></u></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span>
<div>&lr_input</div>
<div>prefix='pds2'</div>
<div>outdir='/fefs1/physics/eamoujaes/PdS2/1H/OPTICAL/TDDFPT/OUT'</div>
<div>itermax0=500</div>
<div>itermax=20000</div>
<div>extrapolation='osc'</div>
<div>epsil=0.02</div>
<div>units=1</div>
<div>start=0.0</div>
<div>end=50.0</div>
<div>increment=0.01</div>
<span>/</span><br>
</span></div>
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<span><br>
</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span>The QE version I am using in qe-6.4.1.</span></div>
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<span><br>
</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span>Regards<br>
</span></div>
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<span></span><br>
</div>
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