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<p>Maybe you can find what is different, because I see it complete
after 16 cycles with the below terminal entries:<br>
</p>
<p><br>
</p>
<p>username@computername:~/wiendata/Gd2O3$ cat
$WIENROOT/WIEN2k_VERSION<br>
WIEN2k_24.1 (Release 1/8/2024)<br>
username@computername:~/wiendata/Gd2O3$ ls -l<br>
total 8<br>
-rw-rw-r-- 1 username username 7081 Feb 28 19:54 Gd2O3.struct<br>
username@computername:~/wiendata/Gd2O3$ init_lapw -b -sp<br>
...<br>
init_lapw finished ok <br>
username@computername:~/wiendata/Gd2O3$ init_orb -orb<br>
<br>
<br>
You have the following atoms:<br>
1 : Gd <br>
2 : Gd <br>
3 : O <br>
Enter the name, l, U(Ry) and J of the Atoms (eg. Fe 2 0.3 0.0;
exit with RETURN):Gd 3 0.338 0<br>
Enter the name, l, U(Ry) and J of the Atoms (eg. Fe 2 0.3 0.0;
exit with RETURN):<br>
Edit the Gd2O3.indm file... <= Closed without editing<br>
Gd2O3.indm created.<br>
<br>
Set the LDAU/OP correction.<br>
Edit the Gd2O3.inorb file... <= Closed without editing<br>
Gd2O3.inorb created.<br>
...<br>
username@computername:~/wiendata/Gd2O3$ cat .machines<br>
1:localhost<br>
1:localhost<br>
granularity:1<br>
extrafine:1<br>
username@computername:~/wiendata/Gd2O3$ runsp -orb -p<br>
LAPW0 END<br>
LAPW1 END<br>
[2] - Done ( cd $PWD; $t $exe
${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >>
.time1_$loop<br>
LAPW1 END<br>
[1] Done ( cd $PWD; $t $exe
${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >>
.time1_$loop<br>
LAPW1 END<br>
[2] - Done ( cd $PWD; $t $exe
${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >>
.time1_$loop<br>
LAPW1 END<br>
[1] Done ( cd $PWD; $t $exe
${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >>
.time1_$loop<br>
LAPW2 - FERMI; weights written<br>
LAPW2 END<br>
LAPW2 END<br>
[2] + Done ( cd $PWD; $t $exe
${def}_${loop}.def $loop; rm -f .lock_$lockfile[$p] ) >>
.time2_$loop<br>
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def $loop; rm -f .lock_$lockfile[$p] ) >>
.time2_$loop<br>
SUMPARA END<br>
LAPW2 - FERMI; weights written<br>
LAPW2 END<br>
LAPW2 END<br>
[2] + Done ( cd $PWD; $t $exe
${def}_${loop}.def $loop; rm -f .lock_$lockfile[$p] ) >>
.time2_$loop<br>
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def $loop; rm -f .lock_$lockfile[$p] ) >>
.time2_$loop<br>
SUMPARA END<br>
CORE END<br>
CORE END<br>
MIXER END<br>
ec cc fc and str_conv 0 1 1 1<br>
...<br>
in cycle 16 ETEST: .0001198700000000 CTEST: .0018012
STRTEST 0<br>
LAPW0 END<br>
ORB END<br>
ORB END<br>
LAPW1 END<br>
[2] - Done ( cd $PWD; $t $exe
${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >>
.time1_$loop<br>
LAPW1 END<br>
[1] Done ( cd $PWD; $t $exe
${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >>
.time1_$loop<br>
LAPW1 END<br>
[2] - Done ( cd $PWD; $t $exe
${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >>
.time1_$loop<br>
LAPW1 END<br>
[1] Done ( cd $PWD; $t $exe
${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >>
.time1_$loop<br>
LAPW2 - FERMI; weights written<br>
LAPW2 END<br>
LAPW2 END<br>
[2] + Done ( cd $PWD; $t $exe
${def}_${loop}.def $loop; rm -f .lock_$lockfile[$p] ) >>
.time2_$loop<br>
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def $loop; rm -f .lock_$lockfile[$p] ) >>
.time2_$loop<br>
SUMPARA END<br>
LAPW2 - FERMI; weights written<br>
LAPW2 END<br>
LAPW2 END<br>
[2] + Done ( cd $PWD; $t $exe
${def}_${loop}.def $loop; rm -f .lock_$lockfile[$p] ) >>
.time2_$loop<br>
[1] + Done ( cd $PWD; $t $exe
${def}_${loop}.def $loop; rm -f .lock_$lockfile[$p] ) >>
.time2_$loop<br>
SUMPARA END<br>
CORE END<br>
CORE END<br>
MIXER END<br>
ec cc fc and str_conv 1 1 1 1<br>
<br>
> stop<br>
</p>
<p><br>
</p>
<p>Note: I have angle.patch, atom_read.patch, charge.patch,
SearchZ.patch, and x_lapw.patch applied [1].</p>
<p><br>
</p>
<p>[1] <a class="moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Patches/tree/master/24.1">https://github.com/gsabo/WIEN2k-Patches/tree/master/24.1</a><br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">On 2/28/2025 11:19 AM, delamora wrote:<br>
</div>
<blockquote type="cite"
cite="mid:BY5PR06MB6676617D3FC956F44DCDC480CBCC2@BY5PR06MB6676.namprd06.prod.outlook.com">
<meta http-equiv="Content-Type" content="text/html; charset=UTF-8">
<style type="text/css" style="display:none;">P {margin-top:0;margin-bottom:0;}</style>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Thank you Prof Blaha,</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
I tried to do it right, but it always stops after lapw0 in the
second iteration</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
This is a compilation of what I did;</div>
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--------------------------</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
**Gd2O3 struct;</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
A=B=C=10.809A</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
space group IA-3 206</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Atom positions</div>
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Gd; 0 0 0</div>
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0.28243 0 0.25</div>
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style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
O; 0.0982 0.329 0.1255</div>
<div class="elementToProof"
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<br>
</div>
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style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
**after initiating I did init_orb -orb</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
with</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Gd 3 0.338 0</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
**Error after running</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
more uporb.error </div>
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style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Error in Vorb</div>
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style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
**log</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
> (init_lapw) options: -b -sp</div>
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style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
vie feb 28 10:15:45 CST 2025> (x) nn</div>
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style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
vie feb 28 10:15:45 CST 2025> (x) sgroup</div>
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vie feb 28 10:15:46 CST 2025> (x) symmetry</div>
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vie feb 28 10:15:46 CST 2025> (x) lstart -d</div>
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style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
vie feb 28 10:15:46 CST 2025> (x) kgen -d</div>
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vie feb 28 10:15:46 CST 2025> (x) dstart -p</div>
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style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
vie feb 28 10:15:47 CST 2025> (x) dstart -up -p</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
vie feb 28 10:15:49 CST 2025> (x) dstart -dn -p</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
> (runsp) options: -orb -p -NI</div>
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style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
vie feb 28 10:17:29 CST 2025> (x) lapw0 -p</div>
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style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
vie feb 28 10:17:37 CST 2025> (x) lapw1 -up -p -orb</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
vie feb 28 10:23:37 CST 2025> (x) lapw1 -dn -p -orb</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
vie feb 28 10:29:34 CST 2025> (x) lapw2 -up -p -orb</div>
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style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
vie feb 28 10:30:24 CST 2025> (x) sumpara -up -d</div>
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style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
vie feb 28 10:30:25 CST 2025> (x) lapw2 -dn -p -orb</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
vie feb 28 10:30:57 CST 2025> (x) sumpara -dn -d</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
vie feb 28 10:30:57 CST 2025> (x) lcore -up</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
vie feb 28 10:30:57 CST 2025> (x) lcore -dn</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
vie feb 28 10:30:57 CST 2025> (x) mixer -orb</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
vie feb 28 10:30:57 CST 2025> (x) lapw0 -p</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
vie feb 28 10:31:05 CST 2025> (x) orb -up -p</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
**tail nohup.out</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
SUMPARA END</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
CORE END</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
CORE END</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
MIXER END</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
in cycle 2 ETEST: 0 CTEST: 0</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
LAPW0 END</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
grep: No existe correspondencia.</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div class="elementToProof"
style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
> stop error</div>
<hr style="display: inline-block; width: 98%;">
<div dir="ltr" id="divRplyFwdMsg">
<div class="elementToProof"
style="font-family: Calibri, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
Some input error, but we do not know which one ....</div>
<div class="elementToProof"
style="font-family: Calibri, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);">
<br>
Check case.inorb and case.indm(c).<br>
<br>
Did you run it first with a different indm/inorb ? Then you
might have<br>
an invalid case.dmatup/dn .....<br>
<span style="white-space: pre-wrap">
</span></div>
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</blockquote>
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