<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=us-ascii">
</head>
<body>
<style type="text/css" style="display:none;"><!-- P {margin-top:0;margin-bottom:0;} --></style>
<div id="divtagdefaultwrapper" style="font-size:12pt;color:#000000;font-family:Calibri,Helvetica,sans-serif;" dir="ltr">
<p>Dear Abhirup,</p>
<p><br>
</p>
<p>As you can see from the error message of the turbo_davidson code, the k-points algorithm is not supported. Only Gamma point sampling can be used.</p>
<p><br>
</p>
<p>If I understand correctly, your system is a solid, right? And you want to use a unit cell with a k-points mesh, right? The turbo_davidson cannot be used in this case. You may try to use a supercell with a Gamma point sampling. But be careful when using TDDFT
in the adiabatic approximation for the absorption spectroscopy of solids. I recommend that you check literature on this topic. Maybe you will need to resort to the BSE approach.</p>
<p><br>
</p>
<p>HTH</p>
<p><br>
</p>
<p>Iurii Timrov<br>
</p>
<p><br>
</p>
<div id="Signature">
<div id="divtagdefaultwrapper" dir="ltr" style="font-size: 12pt; color: rgb(0, 0, 0); font-family: Calibri, Helvetica, sans-serif, "EmojiFont", "Apple Color Emoji", "Segoe UI Emoji", NotoColorEmoji, "Segoe UI Symbol", "Android Emoji", EmojiSymbols;">
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii Timrov<br>
Postdoctoral Researcher<br>
<font color="808080"><font face="'Times New Roman', Times, serif"></font></font></font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<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>
</font></div>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<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>
</font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<font size="3" face="'Times New Roman', Times, serif" color="808080">CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881</font></div>
<div name="divtagdefaultwrapper" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:; margin:0">
<a href="http://people.epfl.ch/265334" tabindex="0" id="LPNoLP">http://people.epfl.ch/265334</a><br>
</div>
</div>
</div>
</div>
</div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Abhirup Patra <abhirupp@sas.upenn.edu><br>
<b>Sent:</b> Monday, December 16, 2019 6:12:08 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> [QE-users] k-point algorithm is not tested yet turbo davidson</font>
<div> </div>
</div>
<div>
<div dir="ltr">
<div class="gmail_default" style="font-size:large">Hello, <br>
</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">I am trying to use turbo_davidson starting from a SCF calculation using PBE without smearing and spin-polarization. This system is a non-metal with bandgap of 2.6 eV. I gave uniform k-mesh as follows for the
bcc structure with lattice constant of 10.34 angstrom. <br>
</div>
<br>
K_POINTS {crystal_b}<br>
9<br>
0.0 0.0 0.0 0<br>
0.0 -0.5 0.0 0<br>
0.0 -0.5 0.5 0<br>
0.5 -0.5 0.5 0<br>
0.5 -0.5 0.0 0<br>
0.5 0.0 0.0 0<br>
0.0 0.0 0.0 0<br>
0.0 0.0 0.5 0<br>
0.5 0.0 0.5 0
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">&lr_input<br>
prefix = 'pristine_pbe'<br>
outdir = './'<br>
! wfcdir = './'<br>
/<br>
&lr_dav<br>
num_eign = 35,<br>
num_init = 70,<br>
num_basis_max = 200,<br>
start = 0.0d0<br>
finish = 3.5d0<br>
step = 0.001d0<br>
broadening = 0.005d0<br>
/</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">However, I am getting the following error:</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large"> Error in routine lr_readin (1):<br>
k-point algorithm is not tested yet</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">I am wondering if there is a simple way out to this problem other than explicitly testing different k mesh combinations.
<br>
</div>
<div class="gmail_default" style="font-size:large"><br>
</div>
<div class="gmail_default" style="font-size:large">Best,</div>
<div class="gmail_default" style="font-size:large">Abhirup<br clear="all">
</div>
<div>
<div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature">
<div dir="ltr"><font face="arial, sans-serif" color="#0b5394">-------------------------------------------------------------------------------------------------------------------------------------</font>
<div><font face="arial, sans-serif" color="#0b5394">Abhirup Patra</font></div>
<div><font face="arial, sans-serif" color="#0b5394">Postdoctoral Research Fellow</font></div>
<div><font face="arial, sans-serif" color="#0b5394">Department of Chemistry</font></div>
<div><font face="arial, sans-serif" color="#0b5394">University of Pennsylvania</font></div>
</div>
</div>
</div>
</div>
</div>
</body>
</html>