<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">What version of Wien2k are you using, particularly the mixer (grep MULTISECANT *.scfm)?</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">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.</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">For the specific case I would remove the prior history (rm *.broyd*) and continue it.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Nov 26, 2019 at 11:01 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">
<div lang="NL">
<div class="gmail-m_-8942615566980866355WordSection1">
<p class="MsoNormal"><span lang="EN-GB">Hello Laurence,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB"><u></u> <u></u></span></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)<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:DIRQ : |MSR1|= 1.472E-06 |PRATT|= 3.852E-03 ANGLE= 79.0 DEGREES<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:DIRT : |MSR1|= 1.516E-06 |PRATT|= 4.100E-03 ANGLE= 79.2 DEGREES<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:MIX : MSE1 REGULARIZATION: 9.15E-04 GREED: 0.00200 Newton 1.00 0.0004<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:ENE : ********** TOTAL ENERGY IN Ry = -58196.30065156<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:DIS : CHARGE DISTANCE ( 0.0046033 for atom 7 spin 1) 0.0009683<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:PLANE: PW TOTAL 6.0026 DISTAN 3.20E-03 5.33E-02 %<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:CHARG: CLM/ATOM 74.0417 DISTAN 5.58E-04 7.54E-04 %<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:RANK : ACTIVE 14.44/16 = 90.26 % ; YY RANK 14.44/16 = 90.25 %<u></u><u></u></span></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<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:DIRP : |MSR1|= 1.024E-06 |PRATT|= 3.198E-03 ANGLE= 102.9 DEGREES<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:DIRQ : |MSR1|= 4.046E-06 |PRATT|= 1.005E-02 ANGLE= 82.5 DEGREES<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:DIRT : |MSR1|= 4.174E-06 |PRATT|= 1.054E-02 ANGLE= 84.0 DEGREES<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:MIX : MSE1 REGULARIZATION: 1.33E-03 GREED: 0.00500 Newton 1.00 0.0004<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:ENE : ********** TOTAL ENERGY IN Ry = -58196.30346394<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:DIS : CHARGE DISTANCE ( 0.0012891 for atom 8 spin 1) 0.0002073<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:PLANE: PW TOTAL 6.0026 DISTAN 1.51E-03 2.51E-02 %<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:CHARG: CLM/ATOM 74.0417 DISTAN 2.13E-04 2.88E-04 %<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:RANK : ACTIVE 15.31/16 = 95.68 % ; YY RANK 15.31/16 = 95.72 %<u></u><u></u></span></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<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:DIRP : |MSR1|= 3.562E-07 |PRATT|= 1.508E-03 ANGLE= 72.0 DEGREES<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:DIRQ : |MSR1|= 1.479E-06 |PRATT|= 3.835E-03 ANGLE= 80.1 DEGREES<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:DIRT : |MSR1|= 1.522E-06 |PRATT|= 4.121E-03 ANGLE= 79.5 DEGREES<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:MIX : MSE1 REGULARIZATION: 9.97E-04 GREED: 0.00200 Newton 1.00 0.0004<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:ENE : ********** TOTAL ENERGY IN Ry = -58196.29908151<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:DIS : CHARGE DISTANCE ( 0.0007022 for atom 7 spin 1) 0.0001661<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:PLANE: PW TOTAL 6.0026 DISTAN 8.27E-04 1.38E-02 %<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:CHARG: CLM/ATOM 74.0417 DISTAN 1.39E-04 1.87E-04 %<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:RANK : ACTIVE 14.56/15 = 97.05 % ; YY RANK 14.56/15 = 97.07 %<u></u><u></u></span></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<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:DIRP : |MSR1|= 1.020E-06 |PRATT|= 8.274E-04 ANGLE= 53.5 DEGREES<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:DIRQ : |MSR1|= 4.021E-06 |PRATT|= 2.497E-03 ANGLE= 54.9 DEGREES<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:DIRT : |MSR1|= 4.149E-06 |PRATT|= 2.630E-03 ANGLE= 54.9 DEGREES<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:MIX : MSE1 REGULARIZATION: 9.23E-04 GREED: 0.00289 Newton 1.00 0.0016<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:ENE : ********** TOTAL ENERGY IN Ry = -58196.29797368<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:DIS : CHARGE DISTANCE ( 0.0051635 for atom 7 spin 1) 0.0011664<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:PLANE: PW TOTAL 6.0026 DISTAN 4.15E-03 6.91E-02 %<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:CHARG: CLM/ATOM 74.0417 DISTAN 6.89E-04 9.31E-04 %<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:RANK : ACTIVE 13.83/16 = 86.45 % ; YY RANK 13.82/16 = 86.38 %<u></u><u></u></span></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<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:DIRP : |MSR1|= 7.019E-07 |PRATT|= 4.150E-03 ANGLE= 88.8 DEGREES<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:DIRQ : |MSR1|= 2.677E-06 |PRATT|= 1.240E-02 ANGLE= 83.7 DEGREES<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:DIRT : |MSR1|= 2.768E-06 |PRATT|= 1.308E-02 ANGLE= 84.1 DEGREES<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:MIX : MSE1 REGULARIZATION: 1.18E-03 GREED: 0.00220 Newton 1.00 0.0002<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">:ENE : ********** TOTAL ENERGY IN Ry = -58196.30074694<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">Cheers,<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">Luigi<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">PhD candidate<br>
Kavli Institute of Nanoscience<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">Department of Quantum Nanoscience<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">Faculty of Applied Sciences<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-GB">Delft University of Technology<u></u><u></u></span></p>
<p class="MsoNormal"><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>