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<p><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">Dear Vipul,</span></p>
<p><br>
</p>
<p><font size="2"><span style="font-size:10pt"><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">>
</span><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">I am using QE 6.2.1</span></span></font></p>
<p><font size="2"><span style="font-size:10pt"><br>
</span></font></p>
<p><font size="2"><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">From your output I see that you are actually using QE 6.1... So, first of all, please let's stick to the latest version of QE, i.e. 6.4.1, as I suggested in my previous email.</span></font></p>
<p><font size="2"><span style="font-size:10pt"><br>
</span></font></p>
<p><font size="2"><span style="font-size:10pt"></span></font><font size="2"><span style="font-size:10pt"><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">>
</span><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">In accordance with the previous suggestions I have changed my TD file...</span></span></font></p>
<p><font size="2"><span style="font-size:10pt"><br>
</span></font></p>
<p><font size="2"><span style="font-size:10pt"><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">Great! But
</span><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">before performing TDDFT calculations, let's make</span><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif"> sure that the ground-state calculation was done properly.</span></span></font></p>
<p><font size="2"><span style="font-size:10pt"><br>
</span></font></p>
<p><font size="2"><span style="font-size:10pt"></span></font><font size="2"><span style="font-size:10pt"><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">>
</span><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">I would like to mention that GGA file is converging...</span></span></font></p>
<p><font size="2"><span style="font-size:10pt"><br>
</span></font></p>
<p><font size="2"><span style="font-size:10pt"><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">Could you provide your input and output files, please? In my case I did not manage to converge the PWscf calculation with the input file
</span><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">which you sent in the past. Did you change something?</span></span></font></p>
<p><font size="2"><span style="font-size:10pt"><br>
</span></font></p>
<p><font size="2"><span style="font-size:10pt"><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">Do you use only k=0? Note that for bulk systems using k=0 and primitive cell is not ok. For bulk, one has
</span><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">either to
</span><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">use supercells and gamma sampling or to use primitive cells and appropriately dense k-points sampling.</span></span></font></p>
<p><font size="2"><span style="font-size:10pt"><br>
</span></font></p>
<p><font size="2"><span style="font-size:10pt"><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">If you want to compute an</span><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif"> absorption spectrum of solids, TDDFT with
local exchange-correlation </span><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">kernels (like
</span><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">TDLDA or TDGGA</span><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">) is not a good choice. You should resort e.g.
</span><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">to GW+BSE.
</span><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">For that, you may try to use e.g. the Yambo code.</span></span></font></p>
<p><font size="2"><span style="font-size:10pt"><br>
</span></font></p>
<p><font size="2"><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">HTH</span></font></p>
<p><font size="2"><span style="font-size:10pt"><br>
</span></font></p>
<p><font size="2"><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">Regards,<br>
</span></font></p>
<p><font size="2"><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">Iurii<br>
</span></font></p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">STI - IMX <font color="808080">
<font face="'Times New Roman', Times, serif">- THEOS</font></font></font><font size="3" face="'Times New Roman', Times, serif" color="808080"> and NCCR - MARVEL<br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080"><font size="3" face="'Times New Roman', Times, serif" color="808080">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font><br>
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+41 21 69 34 881</font></div>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Vipul Shivaji Ghemud <vipul@physics.unipune.ac.in><br>
<b>Sent:</b> Thursday, May 23, 2019 8:14:26 AM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> Re: [QE-users] Absorption spectra of a bulk material</font>
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<div class="PlainText">Dear Iurii,<br>
In accordance with the previous suggestions I have changed my TD file but<br>
still facing same problem. TD file is as below:<br>
<br>
&lr_input<br>
prefix = 'cfts'<br>
outdir = './out1'<br>
restart = .false.<br>
/<br>
&lr_dav<br>
num_eign = 10,<br>
num_init = 20,<br>
num_basis_max = 80,<br>
residue_conv_thr = 1.0D-4,<br>
start = 0.0,<br>
finish = 1.5,<br>
step = 2.0D-4,<br>
broadening = 0.005,<br>
reference = 0.5,<br>
p_nbnd_occ = 4,<br>
p_nbnd_virt = 15,<br>
poor_of_ram = .false.<br>
poor_of_ram2 = .false.<br>
/<br>
<br>
##########################################################################<br>
<br>
I would like to mention that GGA file is converging but not giving any<br>
band gap (it is showing band crossing), so it'll not show any absorption<br>
coefficient. I am using QE 6.2.1 for HSE calculations, and they are<br>
converging very well, still i am getting following output:<br>
<br>
<br>
<br>
Program turboTDDFT v.6.1 (svn rev. 13369) starts on 21May2019 at<br>
17:27:29<br>
<br>
This program is part of the open-source Quantum ESPRESSO suite<br>
for quantum simulation of materials; please cite<br>
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>",<br>
in publications or presentations arising from this work. More details at<br>
<a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a><br>
<br>
Parallel version (MPI), running on 56 processors<br>
R & G space division: proc/nbgrp/npool/nimage = 56<br>
<br>
Reading data from directory:<br>
./out1/cfts.save<br>
<br>
Info: using nr1, nr2, nr3 values from input<br>
<br>
Info: using nr1, nr2, nr3 values from input<br>
<br>
############################################################################<br>
<br>
<br>
> Dear Vipul,<br>
><br>
><br>
> I run your test using QE 6.4.1 on my workstation with 8 cores. In the<br>
GGA > case, the<br>
> PWscf calculation did not converge after 100 iterations - so this is the<br>
> first<br>
> problem which you should solve before performing any linear-response<br>
> calculation<br>
> using the TDDFPT component of QE. In the case of hybrids (i.e. HSE)<br>
please > make sure<br>
> as well that the PWscf calculation converges with a required precision.<br>
><br>
><br>
> Concerning your input for the turbo_davidson.x code: please see example<br>
> TDDFPT/examples/example08 and read carefully the documentation in<br>
> TDDFPT/Doc. There<br>
> is no need to run turbo_spectrum.x after turbo_davidson.x (it is useful<br>
> only in<br>
> certain cases: see TDDFPT/examples/example08/run_example).<br>
><br>
><br>
> HTH<br>
><br>
><br>
> Regards,<br>
><br>
> Iurii<br>
><br>
><br>
> --<br>
> Dr. Iurii Timrov<br>
> Postdoctoral Researcher<br>
> STI - IMX - THEOS and NCCR - MARVEL<br>
> Swiss Federal Institute of Technology Lausanne (EPFL)<br>
> CH-1015 Lausanne, Switzerland<br>
> +41 21 69 34 881<br>
> <a href="http://people.epfl.ch/265334">http://people.epfl.ch/265334</a><br>
<br>
-- <br>
Vipul S. Ghemud<br>
Ph.D. student.<br>
Dept of Physics,<br>
SPPU, Ganeshkhind,<br>
Pune- 411007.<br>
<br>
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