<div dir="auto"><div>Many things:<div dir="auto">1) in your cubic case all internal parameters are fixed by symmetry, hence you cannot optimize them.</div><div dir="auto">2) What version are you using? Nowadays MSR1a has mainly replace min (PORT).</div><div dir="auto">3) Did you check (look) at all the structures first, and the BVS? You may save yourself a lot of time and avoid simple errors.</div><div dir="auto">4) To make comparisons, you will need to use identical parameters (RMT etc).</div><div dir="auto"><br></div><div dir="auto">I suggest that you do the simple cubic case first and optimize the volume. Check it is sane with reasonable BVS etc. This will give you a good idea what RMTs to use for the other cases (you may need to iterate). Work it through, being systematic and understanding each step (not just read very old notes).<br><br><div data-smartmail="gmail_signature" dir="auto">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, Jun 14, 2020, 14:26 Israel Omar Perez Lopez <<a href="mailto:israel.perez@uacj.mx">israel.perez@uacj.mx</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<span lang="EN-US">Dear Wien2k experts</span></p>
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<span lang="EN-US"> </span></p>
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<span lang="EN-US">I am trying to do structure relaxation for WO3 with Li+ </span><span lang="EN-US" style="font-family:Calibri,sans-serif;font-size:11pt">insertion for three different phases: cubic [SG Pm-3m (221)], hexagonal [SG </span><span lang="en-US" style="font-family:Calibri,sans-serif;color:rgb(0,0,10);font-size:12pt">P6/mmm
(191)</span><span style="font-family:Calibri,sans-serif;color:rgb(0,0,10);font-size:12pt">] and monoclinic [</span><span lang="en-US" style="font-family:Calibri,sans-serif;font-size:12pt;color:rgb(0,0,10)">SG=P2</span><sub><span lang="en-US">1</span></sub><span lang="en-US" style="font-family:Calibri,sans-serif;font-size:12pt;color:rgb(0,0,10)">/n
(14)</span><span style="font-family:Calibri,sans-serif;font-size:12pt;color:rgb(0,0,10)">] (no supercell in all cases).</span></p>
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<span lang="EN-US"> </span></p>
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<span lang="EN-US"><span style="font-family:Calibri,sans-serif;background-color:rgb(255,255,255);display:inline!important">For monoclinic I am working with </span><span style="font-family:Calibri,sans-serif;background-color:rgb(255,255,255);display:inline!important"></span></span></p>
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<span lang="en-US" style="margin:0px">a=13.8066, b=14.2485 and c=14.5357, alpha=90, beta=90.881, gamma=90; with O1 x=0.284, y=0.2605, z=0.2848; O2 x=0.2827, y=0.0383, z=0.0046; O3 x=0.0025, y=0.035, z=0.2106; O4 x=0.2099, y=0.2568, z=0.7318; W1 x=0.2538, y=0.0353,
z=0.7807; W2 x=0.2465, y=0.0269, z=0.2859; O5 x=0.2856, y=0.4840, z=0.9944; O6 x=0.9974, y=0.4636, z=0.2161; Li
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<span lang="en-US">x=y=z=0.5. </span>With RMT for O=1.50, W=1.70 and Li=1.35. </p>
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For the initialization I used default parameters except RKmax=6 and a k-mesh of 4X4X4 (all atoms were set to nonmagnetic).</p>
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<span lang="en-US" style="margin:0px">To do relaxation I ran </span>optimize with option 7 .This asks for the number of structures which I set to 15 and 3% of difference for each structure. Then I set the otimize.job script to</p>
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<span lang="en-US">min -I -j "run_lapw -I -ec 0.001 -cc 0.001 -fc 5.0 -i 40 -p"</span></p>
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<span lang="en-US"><span style="font-family:Calibri,sans-serif;background-color:rgb(255,255,255);display:inline!important">as suggested by L. D. Marks in the optimization notes</span>. </span><span lang="en-US" style="color:rgb(0,0,10);font-size:12pt;font-family:Calibri,sans-serif">The
program stopped due to an error related to sphere overlapping between O and W. I guess this problem is related to a big percentage (3%) so </span><span style="color:rgb(0,0,10);font-size:12pt;font-family:Calibri,sans-serif">I started over, also set
15 structures but 1% of difference with</span></p>
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<span lang="en-US">min -I -j "run_lapw -I -ec 0.001 -cc 0.001 -fc 2.0 -i 40 -p"</span></p>
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<span lang="en-US">This time the following errors showed up after a day of doing calculations:</span></p>
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<span lang="en-US">Cholesky INFO = 4263</span></p>
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<span lang="en-US">'SECLR4' - POTRF (Scalapack/LAPACK) failed.</span></p>
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<span lang="en-US">And an error in mini.error</span></p>
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<span lang="en-US">STOP in MINI, FORCES small</span></p>
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I don't know if the first error caused the second one or viceversa. What I am doing wrong?</div>
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For the hexagonal case I am using this: </p>
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<span lang="en-US">a=b=13.7912 Bohr, c=7.3680 Bohr, alpha=beta=90, gamma=120, and positions W, x=0.5, y=z=0, O1 x=z=0.5 y=0 and O2 x=0.212, y=0.424 and z=0 </span><span style="font-size:12pt">with RMT values of W=1.7, O=1.5 and Li=1.35. Default initial parameters
with a k-mesh 4X4X8. </span></p>
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<span lang="en-US">To do relaxation I ran </span>optimize with option 2 (for C/A ratio) and set the percentages to <span style="font-family:Calibri,sans-serif;background-color:rgb(255,255,255);display:inline!important">(15,7,0,-7,-15)</span>% (before
I also tried 12, 6, 0, -6, -12 no minimium either, linear distribution), then I set the script
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<span> </span>optimize.job </span>to</p>
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<span lang="en-US">min -I -j "run_lapw -I -ec 0.001 -cc 0.001 -fc 5.0 -i 40 -p"</span></p>
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<span lang="en-US">The forces converged but no minimum point was observed in energy vs volume, the point distribution was not parabolic although the fitting was a parabola. Am I doing something wrong?</span></p>
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<span lang="EN-US" style="margin:0px">For the cubic case I am using a=7.056237 Bohr, W x=x=z=0 and O x=0.5, 0, 0. RMT for W=1.83 and O=1.57. Li is inserted at Li x=y=z=0.5<span> </span><span style="margin:0px"> </span>with<span> </span><span style="margin:0px"> </span><span style="margin:0px">RMTLi</span>=1.5.
Initialization is with default parameters except <span style="color:rgb(0,0,10);font-family:Calibri,sans-serif;font-size:16px;text-align:left;background-color:rgb(255,255,255);display:inline!important">
<span> </span>a k-mesh 4X4X8</span>. Then I run an<span> </span><span style="margin:0px">scf</span><span> </span>cycle with fc=1.0 but the program immediately stops showing up an error reading this:</span></p>
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<span lang="EN-US" style="margin:0px"><br>
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<span lang="EN-US" style="margin:0px"><span style="margin:0px"> LAPW0 END<br>
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Force-convergence not possible. Forces not present.<br>
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grep: lapw2*.error: No such file or directory<br>
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The same happens if I try to run minimization with either mode.</p>
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Could you please advice what is the right way to proceed for structure relaxation in these three cases? I would appreciate it.</p>
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<span lang="en-US">Best regards</span></p>
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<span lang="en-US">Israel </span></p>
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</blockquote></div></div></div>