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<p><font face="Times New Roman">I suppose the modified l2main.F to
SRC_lapw2 for WIEN2k 23.2 won't affect this particular case, but
if one wants to try it out to know for sure, I have posted the
patch file for it today at [1] or put the link in the README at
[1] that directs to the mailing list post with the l2main.F.gz
file if preferred instead.<br>
</font></p>
<p><font face="Times New Roman">I think I got a WIEN2k 23.2 patch
file at [1] for those reported so far except for fixes to the
ELF [2] and NMR [3] that looked planned for a future WIEN2k
release. <br>
</font></p>
<font face="Times New Roman">[1]
<a class="moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Patches/tree/master/23.2">https://github.com/gsabo/WIEN2k-Patches/tree/master/23.2</a></font><br>
<font face="Times New Roman">[2]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22070.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22070.html</a></font><br>
<font face="Times New Roman">[3]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22468.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22468.html</a></font>
<p><font face="Times New Roman">Kind Regards,</font></p>
<font face="Times New Roman">Gavin</font><br>
<font face="Times New Roman">WIEN2k user<br>
</font>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">On 11/14/2023 1:00 AM, Peter Blaha
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:1f36c00e-e8fc-4f93-89cf-ff1450a2e867@tuwien.ac.at">As I
wrote before: I cannot reproduce this. For me it converges fine
even with RKmax=7. No errors. Thus, I don't know how to help you.
<br>
<br>
Are you using WIEN2k_23.2 ??
<br>
<br>
<br>
Am 13.11.2023 um 15:39 schrieb hajar.nejatipoor--- via Wien:
<br>
<blockquote type="cite">Dear Dr. Blaha
<br>
I act as you said, but the problem "LAPW2' - semicore
band-ranges too large, ghostbands" exists again!!
<br>
LO for N-2s orbitals in case.in1c were removed, but it worked
just for rkm=6 (with or without LO for N).
<br>
I tried your way with changing rmt of atoms but the problem
remained.
<br>
<br>
I tried a normal scf with RKm=7, from the beginning, at a
different directory, but nothing was changed. Just, crashing
LAPW2 is postponed in some more cycles.
<br>
On Sunday, November 12, 2023 at 08:42:25 PM GMT+3:30, Peter
Blaha <a class="moz-txt-link-rfc2396E" href="mailto:peter.blaha@tuwien.ac.at"><peter.blaha@tuwien.ac.at></a> wrote:
<br>
<br>
<br>
I tried your struct file, converged with RKM=6, saved, increased
RKMax
<br>
to 7 and continued with run_lapw.
<br>
No problem. As expected with your RMTs rather small change from
6 to 7
<br>
and quick convergence.
<br>
<br>
You must have changed something else, like mixing a density with
<br>
different RMTs, .... ????
<br>
<br>
<br>
Am 12.11.2023 um 07:30 schrieb hajar.nejatipoor--- via Wien:
<br>
> Dear Dr. Blaha
<br>
> The way you proposed, just worked for RKm=6, and the error
below
<br>
> appeared for the case of RKm=7:
<br>
> 'SELECT' - no energy limits found for atom 1 L= 0
<br>
> 'SELECT' - E-bottom -520.00000 E-top -520.00000
<br>
>
<br>
> It is worth to mention that since for Si-muffin tin radius
1.68, there
<br>
> is a huge charge leak out, I set the muffin tin raddii as:
<br>
>
<br>
> 1 42.0 2.12 2.2
<br>
> 2 14.0 1.68 2.1
<br>
> 3 7.0 1.61 1.2
<br>
> 4 7.0 1.60 1.2
<br>
>
<br>
> On Saturday, November 11, 2023 at 10:43:42 PM GMT+3:30,
Peter Blaha
<br>
> <<a class="moz-txt-link-abbreviated" href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>
<a class="moz-txt-link-rfc2396E" href="mailto:peter.blaha@tuwien.ac.at"><mailto:peter.blaha@tuwien.ac.at></a>> wrote:
<br>
>
<br>
>
<br>
> First of all, setrmt gives:
<br>
> 1 42.0 2.12 2.12
<br>
> 2 14.0 1.68 1.68
<br>
> 3 7.0 1.61 1.60
<br>
> 4 7.0 1.60 1.60
<br>
>
<br>
> So the N radii are much larger and Si and Mo smaller.
<br>
>
<br>
> It might be that the ghostband comes from N-2s, as the
small RMT may not
<br>
> allow for 2 radial functions. You could try to remove the
LO for N-s
<br>
> (only keep:
<br>
> 0.30 2 0 (GLOBAL E-PARAMETER WITH n OTHER
CHOICES, global
<br>
> APW/LAPW)
<br>
> 0 -1.07 0.0010 CONT 1
<br>
> 1 0.30 0.0000 CONT 1
<br>
> for the N atoms (maybe use instead a HDLO).
<br>
>
<br>
>
<br>
> Am 11.11.2023 um 19:26 schrieb hajar.nejatipoor--- via
Wien:
<br>
> > MoSi2N4
<br>
> > H LATTICE,NONEQUIV.ATOMS: 4 187_P-6m2
<br>
> > MODE OF CALC=RELA unit=bohr
<br>
> > 5.502431 5.502431 38.534460 90.000000
90.000000120.000000
<br>
> > ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
<br>
> > MULT= 1 ISPLIT= 4
<br>
> > Mo1 NPT= 781 R0=0.00001000 RMT= 2.2000
Z: 42.000
<br>
> > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
<br>
> > 0.0000000 1.0000000 0.0000000
<br>
> > 0.0000000 0.0000000 1.0000000
<br>
> > ATOM -2: X=0.66666666 Y=0.33333334 Z=0.14710600
<br>
> > MULT= 2 ISPLIT= 4
<br>
> > -2: X=0.66666668 Y=0.33333334 Z=0.85289400
<br>
> > Si1 NPT= 781 R0=0.00010000 RMT= 2.1000
Z: 14.000
<br>
> > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
<br>
> > 0.0000000 1.0000000 0.0000000
<br>
> > 0.0000000 0.0000000 1.0000000
<br>
> > ATOM -3: X=0.33333333 Y=0.66666667 Z=0.82807700
<br>
> > MULT= 2 ISPLIT= 4
<br>
> > -3: X=0.33333334 Y=0.66666667 Z=0.17192300
<br>
> > N 1 NPT= 781 R0=0.00010000 RMT= 1.2000
Z: 7.000
<br>
> > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
<br>
> > 0.0000000 1.0000000 0.0000000
<br>
> > 0.0000000 0.0000000 1.0000000
<br>
> > ATOM -4: X=0.66666666 Y=0.33333334 Z=0.93855400
<br>
> > MULT= 2 ISPLIT= 4
<br>
> > -4: X=0.66666668 Y=0.33333334 Z=0.06144600
<br>
> > N 2 NPT= 781 R0=0.00010000 RMT= 1.2000
Z: 7.000
<br>
> > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
<br>
> > 0.0000000 1.0000000 0.0000000
<br>
> > 0.0000000 0.0000000 1.0000000
<br>
>
<br>
> --
<br>
>
--------------------------------------------------------------------------<br>
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna,
A-1060 Vienna
<br>
> Phone: +43-1-58801-165300
<br>
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-- <br>
--------------------------------------------------------------------------
<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060
Vienna
<br>
Phone: +43-1-58801-165300
<br>
Email: <a class="moz-txt-link-abbreviated" href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>
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<br>
</blockquote>
<br>
</blockquote>
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