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Dear Vivek,</div>
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turbo_lanczos doesn't work with metals, so you have to define coccupations='fixed'.
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But in this case your problem is that scf calculation is not converged.</div>
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best regards,</div>
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Oscar Baseggio</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>Da:</b> users <users-bounces@lists.quantum-espresso.org> per conto di Vivek Christhunathan <vivekppn@gmail.com><br>
<b>Inviato:</b> mercoledì 30 marzo 2022 18:41<br>
<b>A:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Oggetto:</b> [QE-users] Absorption spectrum using TDDFPT (turbo_lanczos.x)</font>
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<div class="x_gmail_default" style="font-family:verdana,sans-serif">Hello Everyone,<br clear="all">
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<div class="x_gmail_default" style="font-family:verdana,sans-serif">I am calculating absorption spectrum calculation for the system "CaWO4 and Cu-doped CaWO4". I could do the turbo_lanczos.x for the CaWO4 system and even plotted the absorption spectrum using
turbo_spectrum.x, but I could not do the same for the Cu-doped CaWO4 system because turbo_lanczos.x stops me by showing the following message "<span style="font-variant-ligatures:no-common-ligatures; color:rgb(0,0,0); font-family:Menlo; font-size:11px">Error
in routine lr_readin (1): </span><span style="font-variant-ligatures:no-common-ligatures; color:rgb(0,0,0); font-family:Menlo; font-size:11px">turboTDDFT is not extended to metals</span>". If that is the case, how did it work for the CaWO4 system? Because
CaWO4 has metal in it. </div>
<div class="x_gmail_default" style="font-family:verdana,sans-serif"><br>
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<div class="x_gmail_default" style=""><font face="verdana, sans-serif">Then I try to run the SCF calculation without specifying occupations= '', smearing= '', and degauss= _, the following have appeared in the output file</font></div>
<div class="x_gmail_default" style=""><span style="font-variant-ligatures:no-common-ligatures; color:rgb(0,0,0); font-family:Menlo; font-size:11px"><br>
</span></div>
<div class="x_gmail_default" style=""><span style="font-variant-ligatures:no-common-ligatures; color:rgb(0,0,0); font-family:Menlo; font-size:11px">gamma-point specific algorithms are used</span></div>
<p class="x_gmail-p1" style="margin:0px; font-variant-numeric:normal; font-variant-east-asian:normal; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo; color:rgb(0,0,0)">
<span class="x_gmail-s1" style="font-variant-ligatures:no-common-ligatures">Message from routine setup:</span></p>
<div class="x_gmail_default" style=""><span style="font-variant-ligatures:no-common-ligatures; color:rgb(0,0,0); font-family:Menlo; font-size:11px"><b>the system is metallic, specify occupations</b></span><font face="verdana, sans-serif">....</font></div>
<div class="x_gmail_default" style="">.</div>
<div class="x_gmail_default" style="">.</div>
<div class="x_gmail_default" style="">.</div>
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<p class="x_gmail-p1" style="margin:0px; font-variant-numeric:normal; font-variant-east-asian:normal; font-stretch:normal; font-size:11px; line-height:normal; font-family:Menlo; color:rgb(0,0,0)">
<span class="x_gmail-s1" style="font-variant-ligatures:no-common-ligatures"><b>WARNING: integrated charge=<span class="x_gmail-Apple-converted-space">
</span>1544.80000000, expected=<span class="x_gmail-Apple-converted-space"> </span>
1545.00000000</b></span></p>
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</font></div>
<div class="x_gmail_default" style=""><font face="verdana, sans-serif">If I include "</font><span style="font-family:verdana,sans-serif">occupations=" in my input file, the warning disappears, but not able to do </span><span style="font-family:verdana,sans-serif">turbo_lanczos.x.
I am stuck in this loop and</span><span style="font-family:verdana,sans-serif"> </span><span style="font-family:verdana,sans-serif">I am still
</span>struggling<span style="font-family:verdana,sans-serif"> with this.</span></div>
<div class="x_gmail_default" style=""><span style="font-family:verdana,sans-serif"><br>
</span></div>
<font face="verdana, sans-serif"><span class="x_gmail_default" style="font-family:verdana,sans-serif">Input and output files are attached here for your kind perusal. </span></font>
<div><font face="verdana, sans-serif"><span class="x_gmail_default" style="font-family:verdana,sans-serif"><br>
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<div><font face="verdana, sans-serif"><span class="x_gmail_default" style="font-family:verdana,sans-serif"></span>Any help would be appreciated.</font>
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<div class="x_gmail_default" style=""><font face="verdana, sans-serif">Thanks in advance.</font></div>
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</font></div>
<div class="x_gmail_default" style=""><font face="verdana, sans-serif">Input:</font></div>
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<div style="background-color:transparent; margin-top:0px; margin-bottom:0px"><font face="verdana, sans-serif"><span style="background-color:transparent; color:rgb(0,0,0)">Kind Regards,</span><br>
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<p class="x_MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">Vivek C</font></p>
<p class="x_MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif"><br>
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<p class="x_MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">__________________________________</font></p>
<p class="x_MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">Vivek Christhunathan</font></p>
<p class="x_MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">PhD researcher</font></span></p>
<p class="x_MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">Mechanical Engineering</font></span></p>
<p class="x_MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">College of Engineering and Informatics</font></span></p>
<p class="x_MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif"><span lang="EN-US">Alice Perry Engineering Building</span><span lang="EN-US" style="color:rgb(51,102,255)"></span></font></p>
<p class="x_MsoNormal" align="left"><font face="verdana, sans-serif"><span lang="EN-US"><font color="#000000">National University of Ireland Galway,</font><font color="#3366ff"> </font></span></font><span style="color:rgb(0,0,0); font-family:verdana,sans-serif; background-color:transparent">Ireland</span></p>
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<div dir="ltr" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">E-mail: <a href="mailto:v.christhunathan1@nuigalway.ie" target="_blank">
v.christhunathan1@nuigalway.ie</a></font></div>
<div dir="ltr" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">Phone: +353 899811181, +91 9600752742</font></div>
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