<div dir="auto"><div>I can only guess. It will help if you put your case.in0,1,2 and struct & klist somewhere I can reach them. I am hardly going to steal them!</div><div dir="auto"><br></div><div dir="auto">N.B., you should relax the base 15x1x1 positions first.</div><div><br></div><div data-smartmail="gmail_signature">---<br>Professor Laurence Marks (Laurie)<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a><br><a href="https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en">https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Apr 3, 2024, 16:55 Natalia Andreeva <<a href="mailto:nvandr@gmail.com">nvandr@gmail.com</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"><div dir="ltr"><p class="MsoNormal" style="margin:0cm 0cm 0.0001pt;line-height:normal;font-size:11pt;font-family:Calibri,sans-serif"><span lang="EN-US" style="font-size:12pt;font-family:Arial,sans-serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">Dear Professor Laurence Marks,</span></p>
<p class="MsoNormal" style="margin:0cm 0cm 0.0001pt;line-height:normal;font-size:11pt;font-family:Calibri,sans-serif"><span lang="EN-US" style="font-size:12pt;font-family:Arial,sans-serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"> </span></p>
<p class="MsoNormal" style="margin:0cm 0cm 0.0001pt;line-height:normal;font-size:11pt;font-family:Calibri,sans-serif"><span lang="EN-US" style="font-size:12pt;font-family:Arial,sans-serif;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">* I returned the mixing
parameter value back to 0.2, thanks a lot for the comprehensive explanation in
"Mixing for Dummies";</span><span lang="EN-US" style="font-size:12pt;font-family:Arial,sans-serif"><br>
<span style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">* I set the new values of the spheres using
setrmt –a Ba:2.10,Ti:1.78,O:1.61 ;</span><br>
<span style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">* Then I copied the case.struct_setrmt file to
case.structure</span><br>
<span style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">* After that, I initialized using the init_lapw
-prec 0n -numk 10 -nometal -ecut .998</span><br>
<span style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">* After correct initialization, I started the
calculation using the command run_lapw -ec 0.001 -cc 0.01 -fc 1 -p</span><br>
<br>
<span style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">I didn't use -it, however, now I got the error
'no energy limits' for L=0 of the Ba atom. At the same time, the value of :DIS
was 0.7696, 0.7658, 0.6547, 0.6399, 0.6399.</span><br>
<br>
<span style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial">To build my supercell, I used a tetragonal
BaTiO3 cell, not the 1x1x15 structures for which I have the minimized
parameters. For the calculation, I use a small number of k-points in the
case.klist I have a 5x3x1 grid set.</span></span><span lang="EN-US" style="font-size:12pt;font-family:"Times New Roman",serif"></span></p><p class="MsoNormal" style="margin:0cm 0cm 0.0001pt;line-height:normal;font-size:11pt;font-family:Calibri,sans-serif"><span lang="EN-US" style="font-size:12pt;font-family:Arial,sans-serif"><span style="background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial"><br></span></span></p><p class="MsoNormal" style="margin:0cm 0cm 0.0001pt;line-height:normal"><font face="Arial, sans-serif"><span style="font-size:16px">Thank you in advance,</span></font></p><p class="MsoNormal" style="margin:0cm 0cm 0.0001pt;line-height:normal"><font face="Arial, sans-serif"><span style="font-size:16px">Best Regards,</span></font></p><p class="MsoNormal" style="margin:0cm 0cm 0.0001pt;line-height:normal"><font face="Arial, sans-serif"><span style="font-size:16px">Natalia</span></font></p></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Apr 2, 2024 at 4:55 AM Laurence Marks <<a href="mailto:laurence.marks@gmail.com" target="_blank" rel="noreferrer">laurence.marks@gmail.com</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"><div dir="ltr"><div style="font-family:verdana,sans-serif;color:rgb(0,0,0)">Did you follow my suggestion and not use -it? It appears that you did not. I would not use it until :DIS is less than 0.05, and perhaps not even then.</div><div style="font-family:verdana,sans-serif;color:rgb(0,0,0)">You are still being incomplete about the information you provide:</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Apr 2, 2024 at 1:34 AM Natalia Andreeva <<a href="mailto:nvandr@gmail.com" target="_blank" rel="noreferrer">nvandr@gmail.com</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">Dear Professor Laurence Marks,<br>Thank you very much for your reply. I will try to reveal the question of what I use for the calculation.<br><br>* The error occurs immediately when the first calculation cycle has not yet completed.<br>* No, I don't use runsp, the vacuum value is 25au and RMT=5.20<br>* I have a supercell without a defect and correctly calculated SCF with parameters 1x1x15, for which I performed the calculation without runsp. For this structure, the parameters were chosen to be RMT=5.09, Mt(Ba)=2.25, Rt(Ti)=1.74, Rmt(O)=1.58. This structure is an insulator, I also minimized the parameters for it.<br></div></blockquote><div><span class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)">Are you using the same parameters? What k-points are you using? Did you optimize the positions then use them for your supercell?</span> </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">* I use WIEN2k version 23.2 with ELPA for calculations<br>* So far I do not use minimization, but I plan to do it after receiving the correct calculation of this structure.<br>* I use iterative diagonalization using the -it flag, on the second loop.<br><br>I tried to reduce the Ba RMT to 2.1 using -ecut .998, however, this resulted in the error 'no energy limits found'. I have reduced the mixing parameter to <a href="http://case.in/" rel="noreferrer noreferrer" target="_blank">case.in</a> up to 0.1, and the Cholesky error appeared again on the third calculation cycle.</div></blockquote><div><span class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)">Did you do a fresh initialization with the new RMTs? It should not have led to a problem in the first iteration.</span></div><div><span class="gmail_default" style="font-family:verdana,sans-serif;color:rgb(0,0,0)"><br></span></div><div style="font-family:verdana,sans-serif;color:rgb(0,0,0)">DO NOT REDUCE THE MIXING PARAMETER, this is fake information. I do not know how many times I have had to repeat this, please read the "Mixing for Dummies" pdf.</div><div style="font-family:verdana,sans-serif;color:rgb(0,0,0)"><br></div><div style="font-family:verdana,sans-serif;color:rgb(0,0,0)">In a few cases it may be appropriate to do "echo 0.005 > .pratt" for the very first iteration only. The mixer uses prior information, and when there is none it can be too aggressive. (Starting parameters for optimization and fixed-point code are always guesswork.)</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"><div></div><br><div>Thank you in advance,</div><div>With Best Regards,</div><div>Natalia.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Mar 27, 2024 at 8:21 PM Laurence Marks <<a href="mailto:laurence.marks@gmail.com" target="_blank" rel="noreferrer">laurence.marks@gmail.com</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="auto"><div>You have not provided enough information for a full diagnosis. When does this occur, right at the beginning? Are you using runsp? How much vacuum? What RKMAX? Do you have ELPA? What version of Wien2k? K-points? Minimisation? Which iterative? When are you using the iterative, in the 2nd cycle?</div><div dir="auto"><br></div><div dir="auto">Some suggestions:</div><div dir="auto">* Reduce the Ba RMT to 2.1. You may need to use -ecut .998 during initialization.</div><div dir="auto">* Use a vacuum of at most 1/3 of full unit cell. 20au is often enough, 30 certainly, 40 is excessive.</div><div dir="auto">* Minimize first you 1x1x15 cell with no vacancy & P4mm symmetry. Check it is a sensible insulator. If not then everything is wrong.</div><div dir="auto">* Remove, manually the Ti 3d search, as it is less stable.</div><div dir="auto">* Use ELPA not iterative. While iterative may be faster per cycle, it can lead to more iterations and less stability so the nett is slower. For certain I would not use it for a surface until I have somewhat converged. (You have to be in the space of densities where you have ions as against the initial neutral atoms.)</div><div><br></div><div>--<br>Professor Laurence Marks (Laurie)<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank" rel="noreferrer">www.numis.northwestern.edu</a><br><a href="https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en" target="_blank" rel="noreferrer">https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en</a><br>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Györgyi</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Mar 27, 2024, 21:22 Natalia Andreeva <<a href="mailto:nvandr@gmail.com" target="_blank" rel="noreferrer">nvandr@gmail.com</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">Dear Win2k users,<br><br> I am trying to calculate a sufficiently large 2x3x15 supercell based on a tetragonal barium titanate (BaTiO3) cell. In this calculation, I create an oxygen vacancy and a surface. The calculation is successfully initialized with the parameters of atomic spheres equal to Rmt(Ba)=2.30, Rmt(Ti)=1.82, Rmt(O)=1.65. However, when I run the calculation with PBE, iterative diagonalization, an error appears:<br><br>** Error in Parallel LAPW1<br>** LAPW1 STOPPED<br>** check ERROR FILES!<br>Cholesky INFO = 9896<br>'SECLR4' - POTRF (Scalapack/LAPACK) failed.<br><br>I tried to find an answer in WIEN2k's letters – among the suggestions was rerun the calculation after setting other initial electron density parameters (dstart), changing the radii of atomic spheres, and others, but they did not help. What could I do to run this calculation correctly?<br><br><br>Thank you in advance,<br>Best Regards,<br>Natalia<div style="font-size:0.875rem;padding:0px;width:auto;border-bottom-left-radius:0px;border-bottom-right-radius:0px;border-top:none;margin:0px;background-image:initial;background-position:initial;background-size:initial;background-repeat:initial;background-origin:initial;background-clip:initial;font-family:"Google Sans",Roboto,RobotoDraft,Helvetica,Arial,sans-serif"><div style="border-top:0px;padding:0px"><div style="clear:both;margin:0px;padding:16px 0px;border-top:none"><div id="m_7981099753181386529m_4524569247721935606m_8471825797510324718m_-8733521934578593976m_6282082857591787142gmail-:1l5"><table role="presentation" style="border-collapse:collapse"><tbody><tr><td style="padding:0px 16px;vertical-align:top;width:44px"><img id="m_7981099753181386529m_4524569247721935606m_8471825797510324718m_-8733521934578593976m_6282082857591787142gmail-:oo_29" name="m_7981099753181386529_m_4524569247721935606_m_8471825797510324718_m_-8733521934578593976_m_6282082857591787142_gmail-:oo" src="https://lh3.googleusercontent.com/a/ACg8ocIOyRayrBJSUldsmTO9HJh1dtAiQZEqKNIXFjh6kPdWDIt2=s40-p" style="width:40px;height:40px;border-radius:50%;display:block"></td><td style="padding:0px;width:1052px"><div style="box-sizing:border-box;border-radius:1px;padding:0px;border:none;margin:0px"><div style="color:inherit;height:auto;padding:0px;display:flex;line-height:20px"><div><div id="m_7981099753181386529m_4524569247721935606m_8471825797510324718m_-8733521934578593976m_6282082857591787142gmail-tt-c162" role="tooltip" aria-hidden="true" style="height:1px;overflow:hidden"><br>Add reaction</div></div></div></div></td></tr></tbody></table></div></div></div></div></div>
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</blockquote></div><br clear="all"><div><br></div><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr">Professor Laurence Marks (Laurie)<div>Northwestern University<br><div><a href="http://www.numis.northwestern.edu" target="_blank" rel="noreferrer">Webpage</a> and <a href="http://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en" target="_blank" rel="noreferrer">Google Scholar link</a></div><div>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi</div></div></div></div></div>
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