<div dir="ltr">1) Do "grep :MVORB *.scf", it is very possible to get fake convergence where the density is converged but the orbital potential is not.<div>2) Take the <i>converged</i> case run with 16.1, without changing anything except removing the case.bro* files, and run it with 17.1<div>3) Repeat this the other way around, i.e. the <i>converged</i> 17.1 and run it with 16.1<br></div><div><br></div><div><br></div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Apr 26, 2018 at 9:08 AM, Kefeng wang <span dir="ltr"><<a href="mailto:wangkf80@gmail.com" target="_blank">wangkf80@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div dir="ltr"><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">Dear
Dr. Tran,</span>
<div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial">
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Thanks. </div>
<div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial">
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I checked the input files carefully and repeated both of them twice. I still obtained the same results. For all of them, the SCF convergence has been reached and there is no error observed.</div>
<div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial">
</div>
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:DIS at the last iteration for wien17.1 is 0.000038 and for wien16.1 is 0.000190.</div>
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Best,</div>
<div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial">
K. Wang</div>
<div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;text-decoration-style:initial;text-decoration-color:initial">
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</div>
<br>
</div><div><div class="h5">
<div class="gmail_extra"><br>
<div class="gmail_quote">On Thu, Apr 26, 2018 at 9:58 AM, Kefeng wang <span dir="ltr">
<<a href="mailto:wangkf80@gmail.com" target="_blank">wangkf80@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">Dear Prof. Blaha,
<div><br>
</div>
<div>Yes. I know the difference of 10 eV is unbelievable. I used the same struct file, k list, and coupling U. All the input files are the same. Only the difference is the different wien2k version.</div>
<div><br>
</div>
<div>For wien2k16.1, the total energies for FM+U and AFM+U are -29235.40982268 and -29236.11468282 Ry. So the difference between them is 0.7048603 Ry, almost 10eV.</div>
<div>I checked the scf file and day file and there are no errors. As you said, this is not reasonable.</div>
<div><br>
</div>
<div>So I performed the calculation using wien17.1 with the same input files and it turns out the<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">
total energies for FM+U and AFM+U are -29236.12116430 and -29236.11468282. </span></div>
<div><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><br>
</span></div>
<div><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><br>
</span></div>
<div><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">So
I felt very confused. What's wrong with the case using wien16.1? Thank you very much!</span></div>
<div><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><br>
</span></div>
<div><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">Best,</span></div>
<div><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">Limin</span></div>
<div><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline"><br>
</span></div>
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<div class="m_-5979383965032688071HOEnZb">
<div class="m_-5979383965032688071h5">
<div class="gmail_extra"><br>
<div class="gmail_quote">On Thu, Apr 26, 2018 at 9:45 AM, Kefeng wang <span dir="ltr">
<<a href="mailto:wangkf80@gmail.com" target="_blank">wangkf80@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">Dear Dr. Tran,
<div><br>
</div>
<div>Thanks a lot for your reply. </div>
<div><br>
</div>
<div>The magnetic moments for two calculations are also different. the one for wien16.1 is 0.32uB/Fe and the one for wien17.1 is 0.39uB/Fe.</div>
<div><br>
</div>
<div>Best,</div>
<div>K. Wang</div>
</div>
<div class="m_-5979383965032688071m_6057590161648172342HOEnZb">
<div class="m_-5979383965032688071m_6057590161648172342h5">
<div class="gmail_extra"><br>
<div class="gmail_quote">On Wed, Apr 25, 2018 at 12:05 PM, Kefeng wang <span dir="ltr">
<<a href="mailto:wangkf80@gmail.com" target="_blank">wangkf80@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">Dear all,
<div><br>
</div>
<div>I am using Wien16.1 and Wien17.1 to perform the FM+U calculations for CoAs. It turns out that the difference of the total energy is about 10 eV. In both calculations, I used the same struct file as following:</div>
<div><br>
</div>
<div>
<div>CoAs</div>
<div>P LATTICE,NONEQUIV.ATOMS: 2 62 Pnma</div>
<div>MODE OF CALC=RELA unit=ang</div>
<div> 9.988151 6.595147 11.101390 90.000000 90.000000 90.000000</div>
<div>ATOM -1: X=0.49800000 Y=0.25000000 Z=0.20030000</div>
<div> MULT= 4 ISPLIT= 8</div>
<div> -1: X=0.00200000 Y=0.75000000 Z=0.70030000</div>
<div> -1: X=0.50200000 Y=0.75000000 Z=0.79970000</div>
<div> -1: X=0.99800000 Y=0.25000000 Z=0.29970000</div>
<div>Co1 NPT= 781 R0=0.00005000 RMT= 2.24 Z: 27.0</div>
<div>LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000</div>
<div> 0.0000000 0.0000000 1.0000000</div>
<div> 1.0000000 0.0000000 0.0000000</div>
<div>ATOM -2: X=0.30040000 Y=0.25000000 Z=0.58670000</div>
<div> MULT= 4 ISPLIT= 8</div>
<div> -2: X=0.19960000 Y=0.75000000 Z=0.08670000</div>
<div> -2: X=0.69960000 Y=0.75000000 Z=0.41330000</div>
<div> -2: X=0.80040000 Y=0.25000000 Z=0.91330000</div>
<div>As1 NPT= 781 R0=0.00005000 RMT= 2.13 Z: 33.0</div>
<div>LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000</div>
<div> 0.0000000 0.0000000 1.0000000</div>
<div> 1.0000000 0.0000000 0.0000000</div>
<div> 8 NUMBER OF SYMMETRY OPERATIONS</div>
<div> 1 0 0 0.00000000</div>
<div> 0 1 0 0.00000000</div>
<div> 0 0 1 0.00000000</div>
</div>
<div>
<div> 1</div>
<div>-1 0 0 0.50000000</div>
<div> 0-1 0 0.00000000</div>
<div> 0 0 1 0.50000000</div>
<div> 2</div>
<div>-1 0 0 0.00000000</div>
<div> 0 1 0 0.50000000</div>
<div> 0 0-1 0.00000000</div>
<div> 3</div>
<div> 1 0 0 0.50000000</div>
<div> 0-1 0 0.50000000</div>
<div> 0 0-1 0.50000000</div>
<div> 4</div>
<div>-1 0 0 0.00000000</div>
<div> 0-1 0 0.00000000</div>
<div> 0 0-1 0.00000000</div>
<div> 5</div>
<div> 1 0 0 0.50000000</div>
<div> 0 1 0 0.00000000</div>
<div> 0 0-1 0.50000000</div>
</div>
<div>
<div> 6</div>
<div> 1 0 0 0.00000000</div>
<div> 0-1 0 0.50000000</div>
<div> 0 0 1 0.00000000</div>
<div> 7</div>
<div>-1 0 0 0.50000000</div>
<div> 0 1 0 0.50000000</div>
<div> 0 0 1 0.50000000</div>
<div> 8</div>
</div>
<div><br>
</div>
<div><span style="font-size:12pt;line-height:107%;font-family:"Times New Roman",serif;color:rgb(34,34,34);background:white">The k-point mesh was taken to be 11*17*10 and correspond (U-J) is 2 eV. However, the difference of the total energy of the<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">
AFM+U calculations for CoAs</span> <span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;font-style:normal;font-variant-ligatures:normal;font-variant-caps:normal;font-weight:400;letter-spacing:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);text-decoration-style:initial;text-decoration-color:initial;float:none;display:inline">
Wien16.1 and Wien17.1</span> is almost zero.</span><br>
</div>
<div><span style="font-size:12pt;line-height:107%;font-family:"Times New Roman",serif;color:rgb(34,34,34);background:white"><br>
</span></div>
<div><span style="font-size:12pt;line-height:107%;font-family:"Times New Roman",serif;color:rgb(34,34,34);background:white">I felt very confused. Did anyone meet this kind of problem? Thanks a lot!</span></div>
<div><span style="font-size:12pt;line-height:107%;font-family:"Times New Roman",serif;color:rgb(34,34,34);background:white"><br>
</span></div>
<div><span style="font-size:12pt;line-height:107%;font-family:"Times New Roman",serif;color:rgb(34,34,34);background:white"><br>
</span></div>
<div><span style="font-size:12pt;line-height:107%;font-family:"Times New Roman",serif;color:rgb(34,34,34);background:white">Best,</span></div>
<div><span style="font-size:12pt;line-height:107%;font-family:"Times New Roman",serif;color:rgb(34,34,34);background:white">K. Wang</span></div>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px">Professor Laurence Marks</span><br></div><div dir="ltr"><span style="font-size:12.8px">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px">Albert Szent-Gyorgi</span><br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px">Corrosion in 4D: </span><a href="http://MURI4D.numis.northwestern.edu" style="font-size:12.8px" target="_blank">MURI4D.numis.northwestern.edu</a><div><span style="font-size:12.8px">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" style="font-size:12.8px" target="_blank">www.cfw.org/100-percent</a></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div>
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