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<span lang="EN-US" style="">Dear Wien2k experts</span></p>
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<span lang="EN-US" style=""> </span></p>
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<span lang="EN-US" style="">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 style="font-family: inherit; font-style: inherit; font-variant-ligatures: inherit; font-variant-caps: inherit; font-weight: inherit; background-color: ; color: rgb(0, 0, 10);"><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" style=""> </span></p>
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<span lang="EN-US" style=""><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></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"><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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