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<p><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">Dear
</span><font style="font-family: georgia, serif, serif, "EmojiFont";" size="4" face="georgia, serif"><span class="x_gmail_default" style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">K C Bhamu</span></font><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">,</span></p>
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<p><font style="font-family: georgia, serif, serif, "EmojiFont";" size="4" face="georgia, serif"><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">>
</span><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">The best overall accuracy which was reached :</span><br>
<span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">> diff = 0.0000114935 iter = 273</span></font><br>
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<p><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">Just adjust a bit the threshold from</span></p>
<p><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;"></span><font style="font-family: georgia, serif, serif, "EmojiFont";" size="4" face="georgia, serif"><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">conv_thr_chi
= 1.0d-5</span></font></p>
<p><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">to</span></p>
<p><font style="font-family: georgia, serif, serif, "EmojiFont";" size="4" face="georgia, serif"><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">conv_thr_chi = 2.0d-5</span></font></p>
<p><font style="font-family: georgia, serif, serif, "EmojiFont";" size="4" face="georgia, serif"><br>
</font></p>
<p><font style="font-family: georgia, serif, serif, "EmojiFont";" size="4" face="georgia, serif"></font><font style="font-family: georgia, serif, serif, "EmojiFont";" size="4" face="georgia, serif"><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">>
</span><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">Is it okay, if I simply use alpha_mix(1)=0.2 (or some smalled value) ?</span><span class="x_gmail_default" style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">
</span></font><br>
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<p><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">Yes. The value of 0.2 will be used for all iterations.</span></p>
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<p><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">HTH</span></p>
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<p><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif;">Iurii</span><br>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><br>
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<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 Dr. K. C. Bhamu <kcbhamu85@gmail.com><br>
<b>Sent:</b> Monday, November 29, 2021 7:26:08 AM<br>
<b>To:</b> Quantum Espresso users Forum<br>
<b>Subject:</b> [QE-users] Convergence issue in HP code with nbnd</font>
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<div dir="ltr"><font face="georgia, serif" size="4">Dear Iurii,</font>
<div><span style="font-size:large;font-family:georgia,serif"><br>
</span></div>
<div><span style="font-size:large;font-family:georgia,serif"><span class="gmail_default" style="font-size:large">As per our previous conversation, </span></span><span style="font-size:large;font-family:georgia,serif">I am running my Fe3O4 case with nbnd and
without nbnd. It seems that calculations without nbnd </span>is running<span style="font-size:large;font-family:georgia,serif"> file (second self-consistent calculations
</span>has<span style="font-size:large;font-family:georgia,serif"> finished based on U+V from 1st SCF) but with nbnd, I see HP calculations are not converging for 2nd q-point of 5t<span class="gmail_default" style="font-size:large">h</span> atom.</span>
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<div><font face="georgia, serif" size="4"><br>
I am perturbing three atoms in my Fe3O4 system as below:<br>
List of 3 atoms which will be perturbed (one at a time):<br>
<br>
1 Fe1 55.8450 tau( 1) = ( 0.00000 0.00000 -0.00000 )<br>
5 Fe2 55.8450 tau( 5) = ( 0.75736 0.43726 0.30920 )<br>
7 O 15.9994 tau( 7) = ( 0.49572 0.28620 0.20238 )</font></div>
<div><font face="georgia, serif" size="4"><br>
I am getting below message:<br>
<br>
atom # 5 q point # 2 iter # 300<br>
"NOT MENTIONING SOME LINES HERE TO KEEP THE EMAIL SHORT"<br>
<br>
Average number of iter. to solve lin. system: 10.6<br>
Total CPU time : 60285.4 s<br>
Convergence has not been reached after 300 iterations!<br>
The best overall accuracy which was reached :<br>
diff = 0.0000114935 iter = 273</font></div>
<div><font face="georgia, serif" size="4"><br>
</font></div>
<div><font face="georgia, serif" size="4"><br>
Here is my HP input file:</font></div>
<div><font face="georgia, serif" size="4"><br>
&inputhp<br>
prefix = 'pwscf',<br>
niter_max=300<br>
outdir = './temp/',<br>
nq1 = 2, nq2 = 2, nq3 = 2,<br>
conv_thr_chi = 1.0d-5,<br>
find_atpert = 1<br>
docc_thr=1.d-3<br>
!disable_type_analysis=.true.,<br>
/<br>
<br>
I understand that I may need to reduce the mixing factor of alpha_mix(i). But could you please elaborate some more, how how can I take/understand this i-th iteration?
<br>
Because in the description, it is mentioned that alpa_mix is applied in some for the i-th iteration.<br>
<br>
Is it okay, if I simply use alpha_mix(1)=0.2 (or some smalled value) ?<span class="gmail_default" style="font-size:large"> Or do I need to take care of something else?</span></font><br>
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<div><font face="georgia, serif" size="4"><br>
</font></div>
<div><font face="georgia, serif" size="4"><span class="gmail_default" style="font-size:large">Thanks and Regards</span></font></div>
<div><font face="georgia, serif" size="4"><span class="gmail_default" style="font-size:large"><br>
</span></font></div>
<div><font face="georgia, serif" size="4"><span class="gmail_default" style="font-size:large">K C Bhamu</span></font></div>
<div><font face="georgia, serif" size="4"><span class="gmail_default" style="font-size:large">Postdoctoral Fellow</span></font></div>
<div><font face="georgia, serif" size="4"><span class="gmail_default" style="font-size:large">University of Ulsan</span></font></div>
<div><font face="georgia, serif" size="4"><span class="gmail_default" style="font-size:large">ROK</span></font></div>
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