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<p>Hi,</p>
<p>If I remember correctly, this was a known issue in 21.1 and has
been fixed in version 23.x</p>
<p>You can try and simply replace lapw2para_lapw by the new version
and check if it goes away. However, I cannot guarantee 100%
compatibility, although I think it should be ok.</p>
<p>Version 23.2 does not seem to have this problem.<br>
</p>
<p>Regards<br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">Am 27.05.2023 um 23:53 schrieb Park,
Ken:<br>
</div>
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<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">Dear
Wien2k developers,</span><span
style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">I
am trying to include the Hubbard U term with SCAN using
wien2k 21.1 in k parallel mode, but having some trouble. </span><span
style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none"> </span><span
style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">For
a quick testing with tio2 rutile, I used 2 nodes (4
processors each) with rkmax=8 (and all other default values)
for pbe and SCAN. <o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">init_lapw
-b -rkmax 8</span><span
style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">With
case.inm_tau file and using SCAN, I got the converged result
in 13 or so cycles:<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">….<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">>
lapw2 -up -p -tau (16:18:40) running LAPW2 in parallel
mode<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">
n011 15.805u 1.448s 4.38 393.10% 0+0k 0+0io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">
n017 18.147u 1.658s 5.06 390.79% 0+0k 0+0io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">
Summary of lapw2para:<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">
n011 user=15.805 wallclock=655.9<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">
n017 user=18.147 wallclock=694.39<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">0.275u
0.428s 0:07.29 9.4% 0+0k 0+184io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">>
lapw2 -dn -p -tau (16:18:48) running LAPW2 in parallel
mode<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">
n011 16.116u 1.500s 4.48 392.69% 0+0k 0+0io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">
n017 17.046u 1.437s 4.77 387.40% 0+0k 0+0io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">
Summary of lapw2para:<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">
n011 user=16.116 wallclock=661.49<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">
n017 user=17.046 wallclock=673.6<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">0.288u
0.449s 0:07.02 10.2% 0+0k 0+176io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">>
lcore -up -tau (16:18:55) 0.017u 0.019s
0:00.05 40.0% 0+0k 0+0io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">>
lcore -dn -tau (16:18:55) 0.019u 0.017s
0:00.04 50.0% 0+0k 0+0io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">>
mixer (16:18:55) 0.552u 0.057s 0:00.26
230.7% 0+0k 0+0io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">>
mixer_tau (16:18:55) 0.181u 0.029s 0:00.12
166.6% 0+0k 0+0io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">:ENERGY
convergence: 1 0.0001 .0000140150000000<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">:CHARGE
convergence: 1 0.001 -.0009970<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none"><o:p> </o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">>
stop<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none"> </span><span
style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">Then,
I prepared for the orbital potential for Ti 3d.</span><span
style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">
1 1 0 nmod, natorb, ipr</span><span
style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">PRATT
1.0 BROYD/PRATT, mixing</span><span
style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">
1 1 2 iatom nlorb, lorb</span><span
style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">
1 nsic 0..AMF, 1..SIC, 2..HFM</span><span
style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">
0.18 0.00 U J (Ry) Note: you can also use U_eff =
U-J and J=0</span><span
style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none"><o:p> </o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">For
the density matrix calculation,</span><span
style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">-12.
Emin cutoff energy</span><span
style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">1
number of atoms for which density matrix is calculated</span><span
style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">1
1 2 index of 1st atom, number of L's, L1</span><span
style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">0
0 r-index, (l,s)index </span><span
style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none"> </span><span
style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">Then,
I ran “runsp_lapw -p -orb -ec 0.0001 -cc 0.001”. However for
SCAN+U, the calculation would go on and on without
“converging” because that the convergence criteria were not
apparently checked. See below (after 11 cycle).<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">….</span><span
style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">>
lapw2 -up -p -tau -orb (16:31:22) running LAPW2
in parallel mode<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">
n011 15.741u 1.449s 4.37 393.27% 0+0k 0+0io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">
n017 17.146u 1.523s 4.78 390.48% 0+0k 0+0io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">
Summary of lapw2para:<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">
n011 user=15.741 wallclock=655.47<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">
n017 user=17.146 wallclock=677.28<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">0.311u
0.433s 0:07.13 10.3% 0+0k 0+176io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">>
lapw2 -dn -p -tau -orb (16:31:30) running LAPW2
in parallel mode<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">
n011 15.968u 1.471s 4.42 394.55% 0+0k 0+0io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">
n017 17.381u 1.518s 4.83 390.56% 0+0k 0+0io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">
Summary of lapw2para:<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">
n011 user=15.968 wallclock=659.75<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">
n017 user=17.381 wallclock=680.36<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">0.293u
0.444s 0:07.20 10.1% 0+0k 0+176io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">>
lcore -up -tau (16:31:37) 0.020u 0.017s
0:00.04 75.0% 0+0k 0+0io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">>
lcore -dn -tau (16:31:37) 0.022u 0.015s
0:00.04 75.0% 0+0k 0+0io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">>
mixer -orb (16:31:37) 0.507u 0.056s 0:00.24
229.1% 0+0k 0+0io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">>
mixer_tau (16:31:38) 0.166u 0.030s 0:00.12
158.3% 0+0k 0+0io 0pf+0w<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">:ENERGY
convergence: 0 0.0001 0<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">:CHARGE
convergence: 0 0.001 0<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none"><o:p> </o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">>
stop due to .stop file<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none"> </span><span
style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">When
I tried to grep :ENE from case.scf, it says “Binary file
tio2r_scanU.scf matches”. Indeed the file contained binary
characters in the results from density matrix calculation.
<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none"><o:p> </o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">
Occ Shift Amp then Phase<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">:DDM</span><span
style="font-size:11.0pt;color:red;mso-ligatures:none">^@^@</span><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">1001:
0.1689 0.00 ( 0.000, 0.00) ( 0.707, 0.00) ( 0.000,
0.00) ( 0.707, 0.00) ( 0.000, 0.00) <o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">:DDM</span><span
style="font-size:11.0pt;color:red;mso-ligatures:none">^@^@</span><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">2001:
0.1530 0.00 ( 0.602, 0.00) ( 0.000, 0.00) ( 0.525,
0.00) ( 0.000, 0.00) ( 0.602, 0.00) <o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">:DDM</span><span
style="font-size:11.0pt;color:red;mso-ligatures:none">^@^@</span><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">3001:
0.0818 0.00 ( 0.707, 0.00) ( 0.000, 0.00) ( 0.000,
0.00) ( 0.000, 0.00) ( 0.707, 0.00) <o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">:DDM</span><span
style="font-size:11.0pt;color:red;mso-ligatures:none">^@^@</span><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">4001:
0.0779 0.00 ( 0.000, 0.00) ( 0.707, 0.00) ( 0.000,
0.00) ( 0.707, 0.00) ( 0.000, 0.00) <o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">:DDM</span><span
style="font-size:11.0pt;color:red;mso-ligatures:none">^@^@</span><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">5001:
0.0634 0.00 ( 0.371, 0.00) ( 0.000, 0.00) ( 0.851,
0.00) ( 0.000, 0.00) ( 0.371, 0.00) <o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none"><o:p> </o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">I
suppose that this error might have prevented wien2k to check
the energy convergence even though the energy was
converging. Here are the last three entries from the scf
file.</span><span style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">:ENE
: ********** TOTAL ENERGY IN Ry = -4019.61399468<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">:ENE
: ********** TOTAL ENERGY IN Ry = -4019.61396665</span><span
style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">:ENE
: ********** TOTAL ENERGY IN Ry = -4019.61398204<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none"><o:p> </o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">I
didn’t have such problem when I ran it in a single mode
using SCAN (runsp_lapw -orb). For pbe, it worked well
whether -orb was run in either a single or k parallel mode
(runsp_lapw -p -orb). Thank you for your attention and help
on this in advance.<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">Sincerely,</span><span
style="color:#212121;mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none">Ken<o:p></o:p></span></p>
<p class="MsoNormal"><span
style="font-size:11.0pt;color:#212121;mso-ligatures:none"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
</div>
<br>
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</pre>
</blockquote>
<pre class="moz-signature" cols="72">--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a class="moz-txt-link-abbreviated" href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>
WWW: <a class="moz-txt-link-freetext" href="http://www.imc.tuwien.ac.at">http://www.imc.tuwien.ac.at</a> WIEN2k: <a class="moz-txt-link-freetext" href="http://www.wien2k.at">http://www.wien2k.at</a>
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