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Dear Oscar ,</div>
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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. </div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Oscar Baseggio <obaseggi@sissa.it><br>
<b>Sent:</b> Wednesday, May 12, 2021 2:19:15 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Cc:</b> Elio Physics <Elio-Physics@live.com><br>
<b>Subject:</b> Re: [QE-users] error in turbo_eels.x</font>
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<div class="PlainText">Dear Elie Moujaes,<br>
<br>
you changed prefix, in pw calculation you used the default variable <br>
('pwscf'), so you have to use the same in the eels input.<br>
<br>
And maybe outdir too, because in pw you used '//', and in eels you used <br>
'/'<br>
<br>
Oscar<br>
<br>
Il 2021-05-12 06:52 Elio Physics ha scritto:<br>
> Dear all,<br>
> <br>
> I am trying to use the turbo_eels.x and turbo_spectrum.x to obtain<br>
> the optical properties of a 2D material I am working on.<br>
> <br>
> I have run the 'Al' example and it went smoothly. However when<br>
> applied to my system, the code crashes with the message:<br>
> <br>
> <br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> <br>
> task # 0<br>
> from read_b_g_z_file : error # 1<br>
> Error reading file<br>
> <br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> <br>
> <br>
> I am running an scf calculation :<br>
> <br>
> &control<br>
> <br>
> calculation='scf',<br>
> tstress=.true.,<br>
> tprnfor=.true.,<br>
> pseudo_dir = '/',<br>
> wf_collect=.true.<br>
> outdir='//'<br>
> etot_conv_thr=1.0D-6<br>
> forc_conv_thr=1.0D-5<br>
> <br>
> /<br>
> &system<br>
> ibrav= 0, A=3.29, nat=3, ntyp= 2, ecutwfc=90,<br>
> occupations='smearing',smearing='mp', degauss=0.009, nbnd=60,<br>
> noncolin=.true., lspinorb=.true.<br>
> <br>
> /<br>
> &electrons<br>
> electron_maxstep=2000<br>
> conv_thr=1.D-7,<br>
> mixing_beta=0.05D0,<br>
> mixing_mode='plain',<br>
> diago_david_ndim=2,<br>
> <br>
> /<br>
> &ions<br>
> ion_dynamics='bfgs'<br>
> /<br>
> <br>
> &cell<br>
> cell_dynamics='bfgs'<br>
> press=0.0<br>
> cell_dofree='2Dxy'<br>
> /<br>
> <br>
> CELL_PARAMETERS alat<br>
> 0.983600064 -0.000000000 0.000000000<br>
> -0.491800032 0.851822642 0.000000000<br>
> 0.000000000 0.000000000 6.079027356<br>
> ATOMIC_SPECIES<br>
> .<br>
> .<br>
> <br>
> ATOMIC_POSITIONS crystal<br>
> .<br>
> .<br>
> <br>
> K_POINTS {automatic}<br>
> 32 32 1 0 0 0<br>
> <br>
> followed by the turbo_eels.x input<br>
> <br>
> &lr_input<br>
> prefix = '/',<br>
> outdir = '/',<br>
> restart_step = 250,<br>
> restart = .false.<br>
> /<br>
> &lr_control<br>
> itermax = 50,<br>
> q1 = 0.000,<br>
> q2 = 0.000,<br>
> q3 = 0.005<br>
> /<br>
> Any help would be appreciated<br>
> <br>
> Elie Moujaes<br>
> Federal University of Rondonia<br>
> <br>
> Brazil<br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu">www.max-centre.eu</a>)<br>
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