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<p>In addition to the comments by the others, you might also check
for the monoclinic if using beta as not equal 90 (where you have <span
style="margin: 0px" lang="en-US">beta=90.881 below) </span>for
optimization is okay or not by referring the following link:<br>
</p>
<p><br>
</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12124.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12124.html</a><br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 6/14/2020 1:26 PM, Israel Omar Perez
Lopez wrote:<br>
</div>
<blockquote type="cite"
cite="mid:SN6PR07MB512093FA0F73B38FA306C92A8A9F0@SN6PR07MB5120.namprd07.prod.outlook.com">
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<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; font-size:
11pt; font-family: Calibri, sans-serif;">
<span style="" lang="EN-US">Dear Wien2k experts</span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; font-size:
11pt; font-family: Calibri, sans-serif;">
<span style="" lang="EN-US"> </span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; font-size:
11pt; font-family: Calibri, sans-serif;">
<span style="" lang="EN-US">I am trying to do structure
relaxation for WO3 with Li+ </span><span style="font-family:
Calibri, sans-serif; font-size: 11pt;" lang="EN-US">insertion
for three different phases: cubic [SG Pm-3m (221)],
hexagonal [SG </span><span style="font-family: Calibri,
sans-serif; color: rgb(0, 0, 10); font-size: 12pt;"
lang="en-US">P6/mmm (191)</span><span style="font-family:
Calibri, sans-serif; color: rgb(0, 0, 10); font-size: 12pt;">]
and monoclinic [</span><span style="font-family: Calibri,
sans-serif; font-size: 12pt; color: rgb(0, 0, 10);"
lang="en-US">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 style="font-family:
Calibri, sans-serif; font-size: 12pt; color: rgb(0, 0, 10);"
lang="en-US">/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>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; font-size:
11pt; font-family: Calibri, sans-serif;">
<span style="" lang="EN-US"> </span></p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; font-size:
11pt; font-family: Calibri, sans-serif;">
<span style="" 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>
<p style="margin-top: 0px; margin-bottom: 0in; font-family:
Calibri, sans-serif; background-color: rgb(255, 255, 255);
color: rgb(0, 0, 10); text-align: left; font-size: 12pt;
line-height: 16px">
<span style="margin: 0px" lang="en-US">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
</span></p>
<p style="margin-bottom: 0.1in; line-height: 120%; font-size:
12pt; margin-bottom: 0.1in; margin-bottom: 0in; line-height:
100%">
<span lang="en-US">x=y=z=0.5. </span>With RMT for O=1.50,
W=1.70 and Li=1.35. </p>
<p style="margin-bottom: 0.1in; line-height: 120%; font-size:
12pt; margin-bottom: 0.1in; margin-bottom: 0in; line-height:
100%">
<br>
</p>
<p style="margin-bottom: 0.1in; line-height: 120%; font-size:
12pt; margin-bottom: 0.1in; margin-bottom: 0in; line-height:
100%">
For the initialization I used default parameters except
RKmax=6 and a k-mesh of 4X4X4 (all atoms were set to
nonmagnetic).</p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; font-size:
11pt; font-family: Calibri, sans-serif;">
<br>
</p>
<div class="MsoNormal" style="margin: 0px 0in 0.000133333px;
font-size: 11pt; font-family: Calibri, sans-serif;">
<p style="margin-top: 0px; margin-bottom: 0in; color: rgb(0,
0, 10); font-family: Calibri, sans-serif; font-size: 12pt;
text-align: left; background-color: rgb(255, 255, 255);
line-height: 16px">
<span style="margin: 0px" lang="en-US">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>
</div>
<div class="MsoNormal" style="margin: 0px 0in 0.000133333px;
font-size: 11pt; font-family: Calibri, sans-serif;">
<p style="margin-bottom: 0.1in; color: rgb(0, 0, 10);
line-height: 120%; text-align: left; font-size: 12pt;
margin-bottom: 0.1in; margin-bottom: 0in; line-height: 100%">
<span lang="en-US"><br>
</span></p>
<p style="margin-bottom: 0.1in; color: rgb(0, 0, 10);
line-height: 120%; text-align: left; font-size: 12pt;
margin-bottom: 0.1in; margin-bottom: 0in; line-height: 100%">
<span lang="en-US">min -I -j "run_lapw -I -ec 0.001 -cc
0.001 -fc 5.0 -i 40 -p"</span></p>
<p style="margin-bottom: 0.1in; color: rgb(0, 0, 10);
line-height: 120%; text-align: left; font-size: 12pt;
margin-bottom: 0.1in; margin-bottom: 0in; line-height: 100%">
<span lang="en-US"><br>
</span></p>
<p style="margin-bottom: 0.1in; color: rgb(0, 0, 10);
line-height: 120%; text-align: left; font-size: 12pt;
margin-bottom: 0.1in; margin-bottom: 0in; line-height: 100%">
<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
style="color: rgb(0, 0, 10); font-size: 12pt; font-family:
Calibri, sans-serif;" lang="en-US">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>
<p style="margin-bottom: 0.1in; color: rgb(0, 0, 10);
line-height: 120%; text-align: left; font-size: 12pt;
margin-bottom: 0.1in; margin-bottom: 0in; line-height: 100%">
<span lang="en-US">min -I -j "run_lapw -I -ec 0.001 -cc
0.001 -fc 2.0 -i 40 -p"</span></p>
<p style="margin-bottom: 0.1in; color: rgb(0, 0, 10);
line-height: 120%; text-align: left; font-size: 12pt;
margin-bottom: 0.1in; margin-bottom: 0in; line-height: 100%">
<span lang="en-US">This time the following errors showed up
after a day of doing calculations:</span></p>
<p style="margin-bottom: 0.1in; color: rgb(0, 0, 10);
line-height: 120%; text-align: left; font-size: 12pt;
margin-bottom: 0.1in; margin-bottom: 0in; line-height: 100%"
lang="en-US">
<br>
</p>
<p style="margin-bottom: 0.1in; color: rgb(0, 0, 10);
line-height: 120%; text-align: left; font-size: 12pt;
margin-bottom: 0.1in; margin-bottom: 0in; line-height: 100%">
<span lang="en-US">Cholesky INFO = 4263</span></p>
<p style="margin-bottom: 0.1in; color: rgb(0, 0, 10);
line-height: 120%; text-align: left; font-size: 12pt;
margin-bottom: 0.1in; margin-bottom: 0in; line-height: 100%">
<span lang="en-US">'SECLR4' - POTRF (Scalapack/LAPACK)
failed.</span></p>
<p style="margin-bottom: 0.1in; color: rgb(0, 0, 10);
line-height: 120%; text-align: left; font-size: 12pt;
margin-bottom: 0.1in; margin-bottom: 0in; line-height: 100%"
lang="en-US">
<br>
</p>
<p style="margin-bottom: 0.1in; color: rgb(0, 0, 10);
line-height: 120%; text-align: left; font-size: 12pt;
margin-bottom: 0.1in; margin-bottom: 0in; line-height: 100%">
<span lang="en-US">And an error in mini.error</span></p>
<p style="margin-bottom: 0.1in; color: rgb(0, 0, 10);
line-height: 120%; text-align: left; font-size: 12pt;
margin-bottom: 0.1in; margin-bottom: 0in; line-height: 100%">
<span lang="en-US">STOP in MINI, FORCES small</span></p>
</div>
<div class="MsoNormal" style="margin: 0px 0in 0.000133333px;
font-size: 11pt; font-family: Calibri, sans-serif;">
<br>
</div>
<div class="MsoNormal" style="margin: 0px 0in 0.000133333px;
font-size: 11pt; font-family: Calibri, sans-serif;">
I don't know if the first error caused the second one or
viceversa. What I am doing wrong?</div>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; font-size:
11pt; font-family: Calibri, sans-serif;">
<br>
</p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; font-size:
11pt; font-family: Calibri, sans-serif;">
For the hexagonal case I am using this: </p>
<p style="margin-bottom: 0.1in; color: rgb(0, 0, 10);
line-height: 120%; text-align: left; font-size: 12pt;
margin-bottom: 0.1in; margin-bottom: 0in; line-height: 100%">
<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>
<p style="margin-bottom: 0.1in; color: rgb(0, 0, 10);
line-height: 120%; text-align: left; font-size: 12pt;
margin-bottom: 0.1in; margin-bottom: 0in; line-height: 100%">
<span style="font-size: 12pt;"><br>
</span></p>
<p style="margin-bottom: 0.1in; color: rgb(0, 0, 10);
line-height: 120%; text-align: left; font-size: 12pt;
margin-bottom: 0.1in; margin-bottom: 0in; line-height: 100%">
<span style="font-size: 12pt;"></span></p>
<p style="margin-bottom: 0.1in; line-height: 120%; font-size:
12pt; margin-bottom: 0.1in; margin-bottom: 0in; line-height:
100%">
<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
<span style="font-family: Calibri, sans-serif;
background-color: rgb(255, 255, 255); display: inline
!important">
<span> </span>optimize.job </span>to</p>
<p style="margin-bottom: 0.1in; line-height: 120%; font-size:
12pt; margin-bottom: 0.1in; margin-bottom: 0in; line-height:
100%">
<span lang="en-US">min -I -j "run_lapw -I -ec 0.001 -cc 0.001
-fc 5.0 -i 40 -p"</span></p>
<p style="margin-bottom: 0.1in; line-height: 120%; font-size:
12pt; margin-bottom: 0.1in; margin-bottom: 0in; line-height:
100%">
</p>
<p style="margin-bottom: 0.1in; line-height: 120%; font-size:
12pt; margin-bottom: 0.1in; margin-bottom: 0in; line-height:
100%">
<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>
<p style="margin-bottom: 0.1in; color: rgb(0, 0, 10);
line-height: 120%; text-align: left; font-size: 12pt;
margin-bottom: 0.1in; margin-bottom: 0in; line-height: 100%">
<br>
</p>
<p class="MsoNormal" style="margin: 0in 0in 0.0001pt; font-size:
11pt; font-family: Calibri, sans-serif;">
<span style="" lang="EN-US"></span></p>
<p style="margin-bottom: 0.1in; color: rgb(0, 0, 10);
line-height: 120%; text-align: left; font-size: 12pt;
margin-bottom: 0.1in; margin-bottom: 0in; line-height: 100%">
<span lang="en-US"></span></p>
<p style="margin: 0in 0in 0.0001pt; color: rgb(50, 49, 48);
text-align: start; background-color: rgb(255, 255, 255);
font-size: 11pt; font-family: Calibri, sans-serif">
<span style="margin: 0px" lang="EN-US">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>
<p style="margin: 0in 0in 0.0001pt; color: rgb(50, 49, 48);
text-align: start; background-color: rgb(255, 255, 255);
font-size: 11pt; font-family: Calibri, sans-serif">
<span style="margin: 0px" lang="EN-US"><br>
</span></p>
<p style="margin: 0in 0in 0.0001pt; color: rgb(50, 49, 48);
text-align: start; background-color: rgb(255, 255, 255);
font-size: 11pt; font-family: Calibri, sans-serif">
<span style="margin: 0px" lang="EN-US"><span style="margin:
0px"> LAPW0 END<br>
</span></span></p>
<div style="margin: 0px; font-family: "Segoe UI",
"Segoe UI Web (West European)", "Segoe
UI", -apple-system, BlinkMacSystemFont, Roboto,
"Helvetica Neue", sans-serif; color: rgb(50, 49,
48); text-align: start; background-color: rgb(255, 255, 255)">
Force-convergence not possible. Forces not present.<br>
</div>
<div style="margin: 0px; font-family: "Segoe UI",
"Segoe UI Web (West European)", "Segoe
UI", -apple-system, BlinkMacSystemFont, Roboto,
"Helvetica Neue", sans-serif; color: rgb(50, 49,
48); text-align: start; background-color: rgb(255, 255, 255)">
grep: lapw2*.error: No such file or directory<br>
</div>
<span style="margin: 0px; font-family: "Segoe UI",
"Segoe UI Web (West European)", "Segoe
UI", -apple-system, BlinkMacSystemFont, Roboto,
"Helvetica Neue", sans-serif; color: rgb(50, 49,
48); text-align: start; background-color: rgb(255, 255, 255)"></span><span
style="color: rgb(50, 49, 48); font-family: "Segoe
UI", "Segoe UI Web (West European)",
"Segoe UI", -apple-system, BlinkMacSystemFont,
Roboto, "Helvetica Neue", sans-serif; text-align:
start; background-color: rgb(255, 255, 255); display: inline
!important"> </span>
<p style="margin-top: 0px; margin-bottom: 0px; color: rgb(50,
49, 48); font-family: "Segoe UI", "Segoe UI Web
(West European)", "Segoe UI", -apple-system,
BlinkMacSystemFont, Roboto, "Helvetica Neue",
sans-serif; text-align: start; background-color: rgb(255, 255,
255)">
</p>
<p style="margin: 0in 0in 0.0001pt; color: rgb(50, 49, 48);
text-align: start; background-color: rgb(255, 255, 255);
font-size: 11pt; font-family: Calibri, sans-serif">
The same happens if I try to run minimization with either
mode.</p>
<p style="margin: 0in 0in 0.0001pt; color: rgb(50, 49, 48);
text-align: start; background-color: rgb(255, 255, 255);
font-size: 11pt; font-family: Calibri, sans-serif">
<br>
</p>
<p style="margin: 0in 0in 0.0001pt; color: rgb(50, 49, 48);
text-align: start; background-color: rgb(255, 255, 255);
font-size: 11pt; font-family: Calibri, sans-serif">
Could you please advice what is the right way to proceed for
structure relaxation in these three cases? I would appreciate
it.</p>
<br>
<p style="margin-bottom: 0.1in; color: rgb(0, 0, 10);
line-height: 120%; text-align: left; font-size: 12pt;
margin-bottom: 0.1in; margin-bottom: 0in; line-height: 100%">
<span lang="en-US"><br>
</span></p>
<p style="margin-bottom: 0.1in; color: rgb(0, 0, 10);
line-height: 120%; text-align: left; font-size: 12pt;
margin-bottom: 0.1in; margin-bottom: 0in; line-height: 100%">
<span lang="en-US">Best regards</span></p>
<p style="margin-bottom: 0.1in; color: rgb(0, 0, 10);
line-height: 120%; text-align: left; font-size: 12pt;
margin-bottom: 0.1in; margin-bottom: 0in; line-height: 100%">
<span lang="en-US"><br>
</span></p>
<p style="margin-bottom: 0.1in; color: rgb(0, 0, 10);
line-height: 120%; text-align: left; font-size: 12pt;
margin-bottom: 0.1in; margin-bottom: 0in; line-height: 100%">
<span lang="en-US">Israel <br>
</span></p>
</div>
</blockquote>
<br>
<blockquote type="cite"
cite="mid:SN6PR07MB512093FA0F73B38FA306C92A8A9F0@SN6PR07MB5120.namprd07.prod.outlook.com"></blockquote>
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