<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">As Peter has already responded, TETRA is not appropriate for 2D structures. You got away with it without SOC, as that exactly solves the eigenproblem for RKMAX etc. However, SOC uses the finite set of lapw1 eigenvectors. There will therefore be something similar to telegraph noise as which eigenvectors are used changes with iterations. This leads to ill-conditioning which is amplified by the use of TETRA which I suspect can also introduce something similar to telegraph noise. The total conditioning of a particular case is a product of the condition numbers of different parts. As nband--> infinity the SOC calculation should be better conditioned.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Small values of Beta and the total step are clear indicators that the problem is ill-conditioned. I would guesstimate that values smaller than 0.5 are an indicator of ill-conditioning if they persist; an occasional value is OK. Small GREED may also be an indicator of problems, particularly near convergence. However, GREED is more complicated and can legitimately be small far from the fixed-point solution.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Wikipedia seems to have a reasonable page, <a href="https://en.wikipedia.org/wiki/Condition_number" style="font-family:Arial,Helvetica,sans-serif;font-size:small">https://en.wikipedia.org/wiki/Condition_number</a> . I have never tried to calculate these for different parts of Wien2k, my understanding is somewhat empirical experience. Peter has more experience so has a better feel, although I am not sure he has ever tried to actually calculate the numbers. (A good project for someone.)</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Nov 27, 2019 at 9:54 AM Luigi Maduro - TNW <<a href="mailto:L.A.Maduro@tudelft.nl">L.A.Maduro@tudelft.nl</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">
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<p class="MsoNormal"><span lang="EN-GB" style="font-family:Verdana,sans-serif;color:black">I am using WIEN2k_19.1 and Using grep MULTISECANT *.scfm I get the following:<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-family:Verdana,sans-serif;color:black"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-family:Verdana,sans-serif;color:black">* MULTISECANT MIXING VER9 RELEASE 10.4.0
<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-family:Verdana,sans-serif;color:black"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="font-family:Verdana,sans-serif;color:black">For the input of the SCF calculation with SOC the output of a SCF calculation without SOC was used (with TETRA). For the SCF calculation with SOC the following criteria
were used: RKmax = 7.0, 21 k-points in IBZ, charge convergence of 0.001e and energy convergence of 0.0001 Ry. These are the same criteria as the original SCF calculation without SOC.<u></u><u></u></span></p>
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If I understood correctly, then looking at the size GREED and Beta should be sufficient for determining if the calculation has converged, if so then how small is too small for these parameters?
<u></u><u></u></span></p>
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<p class="MsoNormal"><b><span lang="EN-US" style="font-size:10pt;font-family:Tahoma,sans-serif">From:</span></b><span lang="EN-US" style="font-size:10pt;font-family:Tahoma,sans-serif"> Laurence Marks [mailto:<a href="mailto:laurence.marks@gmail.com" target="_blank">laurence.marks@gmail.com</a>]
<br>
<b>Sent:</b> dinsdag 26 november 2019 18:19<br>
<b>To:</b> A Mailing list for WIEN2k users<br>
<b>Cc:</b> Luigi Maduro - TNW<br>
<b>Subject:</b> Re: [Wien] Spin-orbit coupling SCF not converging<u></u><u></u></span></p>
<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal"><span style="font-family:Verdana,sans-serif;color:black">What version of Wien2k are you using, particularly the mixer (grep MULTISECANT *.scfm)?<u></u><u></u></span></p>
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<p class="MsoNormal"><span style="font-family:Verdana,sans-serif;color:black"><u></u> <u></u></span></p>
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<p class="MsoNormal"><span style="font-family:Verdana,sans-serif;color:black">Your calculations are "starving to death". The step size is so small (both the GREED and Beta) that it is bouncing around on numerical noise. It may well have already converged
to the limits of the noise/conditioning in your calculation, which is linked to RKMAX and the k-mesh and also (Peter's response) from TETRA. The iterative diagonalizations also introduce some noise.<u></u><u></u></span></p>
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<p class="MsoNormal"><span style="font-family:Verdana,sans-serif;color:black"><u></u> <u></u></span></p>
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<p class="MsoNormal"><span style="font-family:Verdana,sans-serif;color:black">For the specific case I would remove the prior history (rm *.broyd*) and continue it.<u></u><u></u></span></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">On Tue, Nov 26, 2019 at 11:01 AM Luigi Maduro - TNW <<a href="mailto:L.A.Maduro@tudelft.nl" target="_blank">L.A.Maduro@tudelft.nl</a>> wrote:<u></u><u></u></p>
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<p class="MsoNormal"><span lang="EN-GB">Hello Laurence,</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB"> </span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">This is the result I get when using Check-mixing (this is with the thinnest slab model, and using SCALA with Emax = 10.0 Ry)</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB"> </span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB"> </span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:DIRQ : |MSR1|= 1.472E-06 |PRATT|= 3.852E-03 ANGLE= 79.0 DEGREES</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:DIRT : |MSR1|= 1.516E-06 |PRATT|= 4.100E-03 ANGLE= 79.2 DEGREES</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:MIX : MSE1 REGULARIZATION: 9.15E-04 GREED: 0.00200 Newton 1.00 0.0004</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:ENE : ********** TOTAL ENERGY IN Ry = -58196.30065156</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:DIS : CHARGE DISTANCE ( 0.0046033 for atom 7 spin 1) 0.0009683</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:PLANE: PW TOTAL 6.0026 DISTAN 3.20E-03 5.33E-02 %</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:CHARG: CLM/ATOM 74.0417 DISTAN 5.58E-04 7.54E-04 %</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:RANK : ACTIVE 14.44/16 = 90.26 % ; YY RANK 14.44/16 = 90.25 %</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:DIRM : MEMORY 16/12 SCALE 1.000 RED 2.57 PRED 0.95 NEXT 0.95 BETA 0.05</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:DIRP : |MSR1|= 1.024E-06 |PRATT|= 3.198E-03 ANGLE= 102.9 DEGREES</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:DIRQ : |MSR1|= 4.046E-06 |PRATT|= 1.005E-02 ANGLE= 82.5 DEGREES</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:DIRT : |MSR1|= 4.174E-06 |PRATT|= 1.054E-02 ANGLE= 84.0 DEGREES</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:MIX : MSE1 REGULARIZATION: 1.33E-03 GREED: 0.00500 Newton 1.00 0.0004</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:ENE : ********** TOTAL ENERGY IN Ry = -58196.30346394</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:DIS : CHARGE DISTANCE ( 0.0012891 for atom 8 spin 1) 0.0002073</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:PLANE: PW TOTAL 6.0026 DISTAN 1.51E-03 2.51E-02 %</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:CHARG: CLM/ATOM 74.0417 DISTAN 2.13E-04 2.88E-04 %</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:RANK : ACTIVE 15.31/16 = 95.68 % ; YY RANK 15.31/16 = 95.72 %</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:DIRM : MEMORY 16/12 SCALE 1.000 RED 0.39 PRED 0.95 NEXT 0.95 BETA 0.05</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:DIRP : |MSR1|= 3.562E-07 |PRATT|= 1.508E-03 ANGLE= 72.0 DEGREES</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:DIRQ : |MSR1|= 1.479E-06 |PRATT|= 3.835E-03 ANGLE= 80.1 DEGREES</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:DIRT : |MSR1|= 1.522E-06 |PRATT|= 4.121E-03 ANGLE= 79.5 DEGREES</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:MIX : MSE1 REGULARIZATION: 9.97E-04 GREED: 0.00200 Newton 1.00 0.0004</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:ENE : ********** TOTAL ENERGY IN Ry = -58196.29908151</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:DIS : CHARGE DISTANCE ( 0.0007022 for atom 7 spin 1) 0.0001661</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:PLANE: PW TOTAL 6.0026 DISTAN 8.27E-04 1.38E-02 %</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:CHARG: CLM/ATOM 74.0417 DISTAN 1.39E-04 1.87E-04 %</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:RANK : ACTIVE 14.56/15 = 97.05 % ; YY RANK 14.56/15 = 97.07 %</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:DIRM : MEMORY 15/12 SCALE 1.000 RED 0.64 PRED 0.95 NEXT 0.97 BETA 0.05</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:DIRP : |MSR1|= 1.020E-06 |PRATT|= 8.274E-04 ANGLE= 53.5 DEGREES</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:DIRQ : |MSR1|= 4.021E-06 |PRATT|= 2.497E-03 ANGLE= 54.9 DEGREES</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:DIRT : |MSR1|= 4.149E-06 |PRATT|= 2.630E-03 ANGLE= 54.9 DEGREES</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:MIX : MSE1 REGULARIZATION: 9.23E-04 GREED: 0.00289 Newton 1.00 0.0016</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:ENE : ********** TOTAL ENERGY IN Ry = -58196.29797368</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:DIS : CHARGE DISTANCE ( 0.0051635 for atom 7 spin 1) 0.0011664</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:PLANE: PW TOTAL 6.0026 DISTAN 4.15E-03 6.91E-02 %</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:CHARG: CLM/ATOM 74.0417 DISTAN 6.89E-04 9.31E-04 %</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:RANK : ACTIVE 13.83/16 = 86.45 % ; YY RANK 13.82/16 = 86.38 %</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:DIRM : MEMORY 16/12 SCALE 1.000 RED 4.97 PRED 0.97 NEXT 0.94 BETA 0.06</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:DIRP : |MSR1|= 7.019E-07 |PRATT|= 4.150E-03 ANGLE= 88.8 DEGREES</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:DIRQ : |MSR1|= 2.677E-06 |PRATT|= 1.240E-02 ANGLE= 83.7 DEGREES</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:DIRT : |MSR1|= 2.768E-06 |PRATT|= 1.308E-02 ANGLE= 84.1 DEGREES</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:MIX : MSE1 REGULARIZATION: 1.18E-03 GREED: 0.00220 Newton 1.00 0.0002</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">:ENE : ********** TOTAL ENERGY IN Ry = -58196.30074694</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB"> </span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB"> </span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">Cheers,</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">Luigi</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">PhD candidate<br>
Kavli Institute of Nanoscience</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">Department of Quantum Nanoscience</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">Faculty of Applied Sciences</span><u></u><u></u></p>
<p class="MsoNormal"><span lang="EN-GB">Delft University of Technology</span><u></u><u></u></p>
<p class="MsoNormal"> <u></u><u></u></p>
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<p class="MsoNormal"><u></u> <u></u></p>
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<p class="MsoNormal">-- <u></u><u></u></p>
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<p class="MsoNormal">Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__www.numis.northwestern.edu_&d=DwMFaQ&c=XYzUhXBD2cD-CornpT4QE19xOJBbRy-TBPLK0X9U2o8&r=5iw1V7arTSY2eHCQ6TNB1SAega4fD0MesZICD9uK0wU&m=hamjemBMYgbNdOdCG4mRH4Xmk0EfJOart2itbDm_hk4&s=Ck5yDqstMy0tovzK1Kn9CExxP9dUo1z1vHJh_qpevi8&e=" target="_blank">www.numis.northwestern.edu</a><u></u><u></u></p>
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<p class="MsoNormal">Corrosion in 4D: <a href="https://urldefense.proofpoint.com/v2/url?u=http-3A__www.numis.northwestern.edu_MURI&d=DwMFaQ&c=XYzUhXBD2cD-CornpT4QE19xOJBbRy-TBPLK0X9U2o8&r=5iw1V7arTSY2eHCQ6TNB1SAega4fD0MesZICD9uK0wU&m=hamjemBMYgbNdOdCG4mRH4Xmk0EfJOart2itbDm_hk4&s=e72Py5kM2xQ7EFAXObZ6gBQdthRgCZAKXEz5fjUBowE&e=" target="_blank">
www.numis.northwestern.edu/MURI</a><br>
Co-Editor, Acta Cryst A<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi<u></u><u></u></p>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu</a><div>Corrosion in 4D: <a href="http://www.numis.northwestern.edu/MURI" target="_blank">www.numis.northwestern.edu/MURI</a><br>Co-Editor, Acta Cryst A<br>"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>Albert Szent-Gyorgi</div></div></div>