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Dear all, <br>
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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.
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I have run the 'Al' example and it went smoothly. However when applied to my system, the code crashes with the message:</div>
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%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
<div> task # 0</div>
<div> from read_b_g_z_file : error # 1</div>
<div> Error reading file</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
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I am running an scf calculation <span id="��">: <br>
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<span id="��">&control
<div> <br>
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<div> calculation='scf',</div>
<div> tstress=.true.,</div>
<div> tprnfor=.true.,</div>
<div> pseudo_dir = '/',</div>
<div> wf_collect=.true.</div>
<div> outdir='//'</div>
<div> etot_conv_thr=1.0D-6</div>
<div> forc_conv_thr=1.0D-5</div>
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<div> /</div>
<div> &system</div>
<div> ibrav= 0, A=3.29, nat=3, ntyp= 2, ecutwfc=90, occupations='smearing',smearing='mp', degauss=0.009, nbnd=60, noncolin=.true., lspinorb=.true.</div>
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<div>/</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>
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<div> /</div>
<div>&ions</div>
<div>ion_dynamics='bfgs'</div>
<div>/</div>
<div><br>
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<div>&cell</div>
<div>cell_dynamics='bfgs'</div>
<div>press=0.0</div>
<div>cell_dofree='2Dxy'</div>
<div>/</div>
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<div>CELL_PARAMETERS alat</div>
<div> 0.983600064 -0.000000000 0.000000000</div>
<div> -0.491800032 0.851822642 0.000000000</div>
<div> 0.000000000 0.000000000 6.079027356</div>
<div>ATOMIC_SPECIES</div>
<div>.</div>
<div>.<span id="��"></span><br>
<span id="��"></span></div>
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<div>ATOMIC_POSITIONS crystal</div>
<div>.</div>
<div>.<br>
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<div>K_POINTS {automatic}</div>
<div>32 32 1 0 0 0</div>
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<div>followed by the turbo_eels.x input</div>
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<div>&lr_input
<div> prefix = '/',</div>
<div> outdir = '/',</div>
<div> restart_step = 250,</div>
<div> restart = .false.</div>
<div> /</div>
<div> &lr_control</div>
<div> itermax = 50,</div>
<div> q1 = 0.000,</div>
<div> q2 = 0.000,</div>
<div> q3 = 0.005</div>
<div> /</div>
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<div>Any help would be appreciated</div>
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<div>Elie Moujaes</div>
<div>Federal University of Rondonia<br>
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<span id="��"></span>Brazil<br>
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