<div dir="auto"><br><span style="font-family:sans-serif;font-size:12.8px">Yes, the gap is stable.</span><div dir="auto"><span style="font-family:sans-serif;font-size:12.8px">Thank you for your kind help.</span></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, 3 Dec 2019, 16:30 Tran, Fabien, <<a href="mailto:fabien.tran@tuwien.ac.at">fabien.tran@tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr" style="font-size:12pt;color:#000000;background-color:#ffffff;font-family:Calibri,Arial,Helvetica,sans-serif">
<p>You can consider it as converged. grep for :GAP in case.scf to check that the gap is also converged (in eV, the two digits after the decimal point should be stable).<br>
</p>
<p><br>
</p>
<div style="color:rgb(33,33,33)">
<hr style="display:inline-block;width:98%">
<div id="m_5192792692863334958divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of Subhasis Panda <<a href="mailto:onnyorup.iit@gmail.com" target="_blank" rel="noreferrer">onnyorup.iit@gmail.com</a>><br>
<b>Sent:</b> Tuesday, December 3, 2019 11:55 AM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> Re: [Wien] tauwrong message..</font>
<div> </div>
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<div>Dear sir,</div>
<div>Energy and charge convergence were found to be 0.0000736 Ry and 0.0002004e respectively. And charge distance:DIS was oscillating.</div>
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<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Tue, Dec 3, 2019 at 2:56 PM Tran, Fabien <<a href="mailto:fabien.tran@tuwien.ac.at" target="_blank" rel="noreferrer">fabien.tran@tuwien.ac.at</a>> wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr" style="font-size:12pt;color:rgb(0,0,0);background-color:rgb(255,255,255);font-family:Calibri,Arial,Helvetica,sans-serif">
<p>This message about tau is not really important and you can ignore it. Concerning convergence, mBJ always needs many more iterations.</p>
<p>How is the convergence? Is the charge distance :DIS in case.scf (slowly) decreasing or staying at the same value (or oscillating) infinitely?<br>
</p>
<p><br>
</p>
<div style="color:rgb(33,33,33)">
<hr style="display:inline-block;width:98%">
<div id="m_5192792692863334958gmail-m_-6162949076305474274divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank" rel="noreferrer">wien-bounces@zeus.theochem.tuwien.ac.at</a>>
on behalf of Subhasis Panda <<a href="mailto:onnyorup.iit@gmail.com" target="_blank" rel="noreferrer">onnyorup.iit@gmail.com</a>><br>
<b>Sent:</b> Tuesday, December 3, 2019 10:15 AM<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Subject:</b> [Wien] tauwrong message..</font>
<div> </div>
</div>
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<div dir="ltr">
<div>Dear wien2k users,</div>
<div><br>
</div>
<div>I have successfully calculated the bandstructure (with PBE exchange-correlation potential) of an inorganic lead-based perovskite material without any error and it is matching with the reported expt & theoretical values. When I was trying to calculate the
same with mBJ potential, at first, scf was not converged with 'run_lapw -i 80' command. By changing mixing scheme as PRATT and greed as 0.1, the convergence problem still persisted. Convergence was achieved with 'run_lapw -i 120' command but the following
tauwrong message was received. </div>
<div>As suggested in the previous thread, I have checked RKmax convergence and have found the total forces to be small (e.g up to 5). </div>
<div><br>
</div>
<div>Shall I proceed with this calculation ignoring this warning and continue further. If not kindly advise me to resolve this issue.</div>
<div><br>
</div>
<div>Eagerly waiting for your suggestion.<br>
</div>
<div>Thanks in advance.</div>
<div><br>
</div>
<div><br>
</div>
<div>
<pre style="white-space:pre-wrap">ec cc and fc_conv 1 1 1
:CHARGE convergence: 0 0.0000 .0002004
:ENERGY convergence: 1 0.0001 .0000736250000000
> mixer_vresp (03:55:24) 0.1u 0.0s 0:00.13 76.9% 0+0k 0+0io 0pf+0w
> mixer (03:55:24) 0.3u 0.0s 0:00.45 86.6% 0+0k 0+0io 0pf+0w
> lcore (03:55:24) 0.0u 0.0s 0:00.04 100.0% 0+0k 0+0io 0pf+0w
> lapw2 -vresp (03:53:23) 115.4u 5.0s 2:00.89 99.6% 0+0k 0+0io 0pf+0w
> lapw1 (03:43:30) 580.7u 8.1s 9:52.99 99.3% 0+0k 0+0io 0pf+0w
11.0u 0.0s 0:11.16 99.2% 0+0k 0+0io 0pf+0w
8.291231239367671E-003
2.309413498749875E-002 1.214626201875325E-004 tauwrong=
int:rho,tauw,grho,g2rho 1.562126838393394E-002 8.535463601811923E-003
8.291231239367671E-003
2.309413498749875E-002 1.214626201875325E-004 tauwrong=
int:rho,tauw,grho,g2rho 1.562126838393394E-002 8.535463601811923E-003
8.411458054920695E-003
2.408336368793658E-002 -3.913379048826339E-003 tauwrong=
int:rho,tauw,grho,g2rho 1.705490530216710E-002 8.502076033980127E-003
8.411458054920695E-003
2.408336368793658E-002 -3.913379048826339E-003 tauwrong=
int:rho,tauw,grho,g2rho 1.705490530216710E-002 8.502076033980127E-003
8.301144004402029E-003
2.161924324812787E-002 4.550462507943014E-003 tauwrong=
int:rho,tauw,grho,g2rho 1.399400165306191E-002 8.349857499828443E-003
8.301144004402029E-003
2.161924324812787E-002 4.550462507943014E-003 tauwrong=
int:rho,tauw,grho,g2rho 1.399400165306191E-002 8.349857499828443E-003
8.315602974638670E-003
2.286053329538013E-002 7.350841474683453E-004 tauwrong=
int:rho,tauw,grho,g2rho 1.543360390396875E-002 8.465358865643749E-003
8.315602974638670E-003
2.286053329538013E-002 7.350841474683453E-004 tauwrong=
int:rho,tauw,grho,g2rho 1.543360390396875E-002 8.465358865643749E-003
8.417780811168618E-003
2.387451266699653E-002 -3.213879941289317E-003 tauwrong=
int:rho,tauw,grho,g2rho 1.684319114510362E-002 8.460278550782173E-003
8.417780811168618E-003
2.387451266699653E-002 -3.213879941289317E-003 tauwrong=
> lapw0 (03:43:19) int:rho,tauw,grho,g2rho 1.684319114510362E-002 8.460278550782173E-003
> lapw0 -grr (03:43:10) 8.6u 0.0s 0:08.78 98.8% 0+0k 0+0io 0pf+0w
cycle 46 (Thu Nov 28 03:43:10 IST 2019) (35/54 to go)<br></pre>
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