<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif">Hi Everyone,</div><div class="gmail_default" style="font-family:verdana,sans-serif"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif">Greetings!!!</div><div class="gmail_default" style="font-family:verdana,sans-serif"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif">I am trying to do DOS calculation for metals co-doped anatase TiO2 which consist of 48 atoms (2x2x1 supercell). I have successfully completed the calculations for pure anatase TiO2 such as vc-relax, scf, nscf, dos and band calculations. But when I tried to do the very first calculation such as vc-relax for co-doped anatase TiO2 by using the same input parameters/values (which I have used in pure TiO2), I have been facing with the following error message in my output file.<br></div><div class="gmail_default" style="font-family:verdana,sans-serif"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif">
<p class="gmail-p1" style="margin:0px 0px 8px 18px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:12px;line-height:normal;font-family:Helvetica"><span class="gmail-Apple-converted-space"> </span>iteration #<span class="gmail-Apple-converted-space"> </span>1 <span class="gmail-Apple-converted-space"> </span>ecut=<span class="gmail-Apple-converted-space"> </span>60.00 Ry <span class="gmail-Apple-converted-space"> </span>beta= 0.30</p>
<p class="gmail-p1" style="margin:0px 0px 8px 18px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:12px;line-height:normal;font-family:Helvetica"><span class="gmail-Apple-converted-space"> </span>Davidson diagonalization with overlap</p>
<p class="gmail-p1" style="margin:0px 0px 8px 18px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:12px;line-height:normal;font-family:Helvetica"><span class="gmail-Apple-converted-space"> </span>c_bands:<span class="gmail-Apple-converted-space"> </span>5 eigenvalues not converged</p>
<p class="gmail-p1" style="margin:0px 0px 8px 18px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:12px;line-height:normal;font-family:Helvetica"><span class="gmail-Apple-converted-space"> </span>c_bands:<span class="gmail-Apple-converted-space"> </span>4 eigenvalues not converged</p>
<p class="gmail-p1" style="margin:0px 0px 8px 18px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:12px;line-height:normal;font-family:Helvetica"><span class="gmail-Apple-converted-space"> </span>c_bands:<span class="gmail-Apple-converted-space"> </span>4 eigenvalues not converged</p>
<p class="gmail-p2" style="margin:0px 0px 8px;font-variant-numeric:normal;font-variant-east-asian:normal;font-stretch:normal;font-size:12px;line-height:normal;font-family:Helvetica"><span class="gmail-Apple-converted-space"> </span>ethr =<span class="gmail-Apple-converted-space"> </span>1.00E-06,<span class="gmail-Apple-converted-space"> </span>avg # of iterations = 22.2</p></div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:16px;background-color:transparent;font-family:Calibri,Arial,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;margin-top:0px;margin-bottom:0px"><span style="font-family:verdana,sans-serif;font-size:small"><br></span></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px"><span style="font-size:small;font-family:verdana,sans-serif">Usually<span class="gmail_default" style="font-family:verdana,sans-serif"></span>,<span class="gmail_default" style="font-family:verdana,sans-serif"> </span></span><span style="font-size:small;font-family:verdana,sans-serif;background-color:transparent"><span class="gmail_default">to rectify this kind of error</span></span><span style="font-size:small;font-family:Arial,Helvetica,sans-serif;background-color:transparent"><span class="gmail_default" style="font-family:verdana,sans-serif"></span></span><span class="gmail_default" style="font-size:small;font-family:verdana,sans-serif;background-color:transparent"> </span><span style="font-size:small;font-family:verdana,sans-serif;background-color:transparent"><span class="gmail_default">we tune the input parameters/values [</span></span><span style="font-size:14px;font-family:Roboto,Arial,sans-serif;background-color:transparent;color:rgb(17,17,17)">by increasing the cut off (ecutwfc,<span class="gmail_default" style="font-family:verdana,sans-serif"> </span>ecutrho) and decreasing the conv_thr<span class="gmail_default" style="font-family:verdana,sans-serif">]</span></span><span style="font-size:small;font-family:verdana,sans-serif;background-color:transparent">.<span class="gmail_default"> Can you please help or suggest me any solution to rectify the error appears for the co-doping system without adjusting the input value because I am trying to compare the results of the co-doped system with the pure system. please find the attached files for the reference.</span></span><span class="gmail_default" style="font-size:16px;font-family:verdana,sans-serif;background-color:transparent"></span><span style="background-color:transparent"><font face="verdana, sans-serif" style="font-size:16px"></font><span class="gmail_default" style="font-size:16px;font-family:verdana,sans-serif"> </span></span></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px"><span style="background-color:transparent"><span class="gmail_default" style=""><font face="verdana, sans-serif" style=""><br></font></span></span></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px"><span style="background-color:transparent"><span class="gmail_default" style=""><font face="verdana, sans-serif" style="">Your response is highly appreciated. </font></span></span></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px"><span style="background-color:transparent"><span class="gmail_default" style=""><font face="verdana, sans-serif" style=""><br></font></span></span></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px"><span style="background-color:transparent"><span class="gmail_default" style=""><font face="verdana, sans-serif" style="">Thanks in advance.</font></span></span></div><div style="font-size:16px;background-color:transparent;font-family:Calibri,Arial,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols;margin-top:0px;margin-bottom:0px"><br></div><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></font></div><div style="background-color:transparent;margin-top:0px;margin-bottom:0px"><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">Vivek C</font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif"><br></font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">__________________________________</font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif">Vivek Christhunathan</font></p><p class="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="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="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="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">Room 2053</font></span></p><p class="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="MsoNormal" align="left" style="color:rgb(0,0,0)"><font face="verdana, sans-serif"><span lang="EN-US">National University of Ireland Galway</span><span lang="EN-US" style="color:rgb(51,102,255)"></span></font></p><p class="MsoNormal" align="left" style="color:rgb(0,0,0)"><span lang="EN-US"><font face="verdana, sans-serif">Ireland</font></span></p></div><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><div dir="ltr" style="color:rgb(0,0,0);font-size:12pt;font-family:Calibri,Arial,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols"><img src="https://docs.google.com/uc?export=download&id=1oPtxd7PT5ljQRnuP-Gdf5upjiKPXk7Fz&revid=0B_S3ZLbRRu26NW1YallITFk1ZHMxaStQaUVoMjZ4M2NqcC9BPQ"><br><br></div></div></div></div></div></div></div></div></div></div></div>