<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=us-ascii">
<style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style>
</head>
<body dir="ltr">
<div style="font-family: "Times New Roman", Times, serif; font-size: 12pt; color: rgb(0, 0, 0);">
Dear Stephen;</div>
<div style="font-family: "Times New Roman", Times, serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="font-family: "Times New Roman", Times, serif; font-size: 12pt; color: rgb(0, 0, 0);">
You might want to try a smaller mixing_beta. The default is 0.7. </div>
<div>
<div style="font-family: "Times New Roman", Times, serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div id="Signature">
<div>
<meta content="text/html; charset=UTF-8">
<div id="divtagdefaultwrapper" dir="ltr"><br>
<p class="MsoNormal" style="margin-top: 0px; margin-bottom: 0px;margin:0in 0in 0.0001pt">
<font face="Times New Roman, Times, serif" size="3">Best regards; </font></p>
<p class="MsoNormal" style="margin-top: 0px; margin-bottom: 0px;color:rgb(0,0,0); font-family:Calibri,sans-serif; font-size:medium; margin:0in 0in 0.0001pt">
<br>
</p>
<p class="MsoNormal" style="margin-top: 0px; margin-bottom: 0px;color:rgb(0,0,0); font-family:Calibri,sans-serif; font-size:medium; margin:0in 0in 0.0001pt">
<span style="font-family:"Times New Roman",Times,serif">Mona Asadi Namin</span></p>
<p class="MsoNormal" style="margin-top: 0px; margin-bottom: 0px;color:rgb(0,0,0); font-family:Calibri,sans-serif; font-size:medium; margin:0in 0in 0.0001pt">
<span style="font-family:"Times New Roman",Times,serif">Graduate student</span></p>
<p class="MsoNormal" style="margin-top: 0px; margin-bottom: 0px;color:rgb(0,0,0); font-family:Calibri,sans-serif; font-size:medium; margin:0in 0in 0.0001pt">
<span style="font-family:"Times New Roman",Times,serif">Center for simulational physics</span></p>
<p class="MsoNormal" style="margin-top: 0px; margin-bottom: 0px;color:rgb(0,0,0); font-family:Calibri,sans-serif; font-size:medium; margin:0in 0in 0.0001pt">
<span style="font-family:"Times New Roman",Times,serif">University of Georgia</span></p>
<p class="MsoNormal" style="margin-top: 0px; margin-bottom: 0px;color:rgb(0,0,0); font-family:Calibri,sans-serif; font-size:medium; margin:0in 0in 0.0001pt">
<span style="color:rgb(0,0,0)">--------------------------------------</span><br>
</p>
<p class="MsoNormal" style="margin-top: 0px; margin-bottom: 0px;color:rgb(0,0,0); font-family:Calibri,sans-serif; font-size:medium; margin:0in 0in 0.0001pt">
<span style="color:rgb(0,0,0); font-family:"Times New Roman",Times,serif">E</span><span style="font-family:"Times New Roman",Times,serif">mail:</span><span style="font-family:"Times New Roman",Times,serif; color:rgb(149,79,114)"><a href="mailto:mona.a@uga.edu" style="font-family:"Times New Roman",serif; color:rgb(149,79,114)">mona.a@uga.ed</a>u<a href="mailto:mona.a@uga.edu"></a></span><span style="font-family:"Times New Roman",Times,serif"> </span></p>
<p class="MsoNormal" style="margin-top: 0px; margin-bottom: 0px;color:rgb(0,0,0); font-family:Calibri,sans-serif; font-size:medium; margin:0in 0in 0.0001pt">
<span style="font-family:"Times New Roman",Times,serif"> </span></p>
<p style="margin-top: 0px; margin-bottom: 0px;color:rgb(0,0,0); font-family:Calibri,Helvetica,sans-serif; font-size:12pt; margin-top:0px; margin-bottom:0px">
</p>
</div>
</div>
</div>
</div>
<div id="appendonsend"></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 Stephen Zhang <lolzen@berkeley.edu><br>
<b>Sent:</b> Thursday, July 16, 2020 4:01 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] Non-converging vc-relaxation calculation</font>
<div> </div>
</div>
<div><font color="BA0C2F">[EXTERNAL SENDER - PROCEED CAUTIOUSLY]</font><br>
<br>
<div>
<div dir="ltr">
<div>Hi everyone,</div>
<div><br>
</div>
<div>I've encountered the issue of my vc-relax calculation not converging. Here is my input,
<br>
</div>
<div>############################################################<br>
</div>
<div>&control<br>
calculation = 'vc-relax'<br>
prefix = 'CoSnS'<br>
outdir = './outdir'<br>
pseudo_dir = '/home/stephen/qe-6.5/SSSP_precision_pseudos'<br>
etot_conv_thr = 1e-6<br>
forc_conv_thr = 1e-5<br>
/<br>
&system<br>
ibrav=5, celldm(1) =10.16896836537393, celldm(4) = 0.4980629252775897,<br>
nat=7, ntyp=7,<br>
ecutwfc=50,<br>
ecutwfc=500,<br>
occupations='smearing',smearing='gaussian',degauss=0.1,<br>
nspin=2,<br>
starting_magnetization(1) = 0.24,<br>
starting_magnetization(2) = 0.25,<br>
starting_magnetization(3) = 0.3,<br>
starting_magnetization(4) = 0.02,<br>
starting_magnetization(5) = 0.04,<br>
starting_magnetization(6) = 0.09,<br>
starting_magnetization(7) = 0.01,<br>
/<br>
&electrons<br>
conv_thr=1e-9<br>
/<br>
&ions<br>
/<br>
&cell<br>
cell_dofree='ibrav'<br>
/<br>
ATOMIC_SPECIES<br>
Co1 58.933195 Co.pbe-spn-kjpaw_psl.0.3.1.UPF<br>
Co2 58.933195 Co.pbe-spn-kjpaw_psl.0.3.1.UPF<br>
Co3 58.933195 Co.pbe-spn-kjpaw_psl.0.3.1.UPF<br>
Sn4 118.71 Sn.pbe-dn-kjpaw_psl.1.0.0.UPF<br>
Sn5 118.71 Sn.pbe-dn-kjpaw_psl.1.0.0.UPF<br>
S6 32.065 S.pbe-n-kjpaw_psl.1.0.0.UPF<br>
S7 32.065 S.pbe-n-kjpaw_psl.1.0.0.UPF<br>
ATOMIC_POSITIONS {crystal_b}<br>
Co1 0.5000 0.0000 0.0000<br>
Co2 0.0000 0.5000 0.0000<br>
Co3 0.0000 0.0000 0.5000<br>
Sn4 0.5000 0.5000 0.5000<br>
Sn5 0.0000 0.0000 0.0000<br>
S6 0.7195 0.7195 0.7195<br>
S7 0.2805 0.2805 0.2805<br>
K_POINTS (automatic)<br>
3 3 3 0 0 0</div>
<div>#####################################################################3<br>
</div>
<div>A recurring problem I've seen is that the scf accuracy will decrease to a certain point and then jump up again. According to the
<a href="https://www.quantum-espresso.org/Doc/pw_user_guide.pdf">pw_user_guide</a> this is due to the fact that I am using few k-points and have a metallic material. The guide recommends the following:</div>
<div><br>
</div>
<div><span style="font-size:19.9253px; font-family:sans-serif">Usually one can solve the problem by adding a few empty bands and a small</span><span style="font-size:19.9253px; font-family:sans-serif"> broadening</span></div>
<div><span style="font-size:19.9253px; font-family:sans-serif"><br>
</span></div>
<div><span style="font-size:19.9253px; font-family:sans-serif">However, I'm not sure on how to do either. Do i just increase the nbnd number and increase the degauss value?</span></div>
<div><span style="font-size:19.9253px; font-family:sans-serif"><br>
</span></div>
<div><span style="font-size:19.9253px; font-family:sans-serif">Thank you,</span></div>
<div><span style="font-size:19.9253px; font-family:sans-serif">Stephen<br>
</span></div>
<div><br>
-- <br>
<div dir="ltr" class="x_gmail_signature">
<div dir="ltr"><i>University of California, Berkeley</i>
<div><i>Department of Letter and Sciences</i></div>
</div>
</div>
</div>
</div>
</div>
</div>
</body>
</html>