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<p>Hi,</p>
<p>I can confirm the problems, although I get a bit different
problems.</p>
<p>The LOMAX=3 stop in lapw1 is ok, and recompilation of both, lapw1
and lapw2 should be ok.(in lapw2 the LOMAX setting is in
modules.F).</p>
<p>However, the real problem is that also in SRC_nmr/modules.F the
LOMAX must be increased to 4. Without this, the case.in1_nmr file
is wrong and probably causes the second problem.</p>
<p>Look at your case.in1_nmr file. I guess the l=4 terms for Hf come
twice (and also my next O-atom has a wrong LO-list.</p>
<p>So in essence the "bug" is that x_nmr -mode in1 does not
stop when LOMAX is only 3 and you have f states.</p>
<p>I'll see how I can fix it for the next release.<br>
</p>
<p>Recompile all 3 programs (either in siteconfig or using make
all and copying the real/complex versions down.<br>
</p>
<div class="moz-cite-prefix">Regards</div>
<div class="moz-cite-prefix">Peter Blaha</div>
<div class="moz-cite-prefix"><br>
</div>
<div class="moz-cite-prefix">Am 30.05.2023 um 08:52 schrieb Arkadii
Pominov:<br>
</div>
<blockquote type="cite"
cite="mid:CADmG=7s5r8Z-i5DeKExM_Tcx5YAe73kAUoVpmHqc+u5fp6ungg@mail.gmail.com">
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<div class="gmail_default" style=""><font face="arial,
sans-serif">Dear Wien2k users and developers,</font><br>
<br>
<font face="arial, sans-serif">I am using Wien 23.2 on a
two-socket 56-core/128GB Intel system running Ubuntu 22.04.1
LTS, gfortran-11 compiler with Openblas OMP libraries.</font><br>
<br>
<font face="arial, sans-serif">I'm trying to calculate
chemical shielding in a metallic compound containing Hf, La,
Ni, and P atoms using the PBE functional. Initially, I used
the Wien2k 21 version but then updated to the latest 23.2,
and it still returns an error. I suspect it has something to
do with Hf and its f-electrons. I replaced the atom with Zr,
and everything worked (or at least it didn't crash
instantly). Is there an inherent limitation of the NMR
module that concerns<i> f</i>-elements or am I doing
something incorrectly?</font><br>
<br>
<font face="arial, sans-serif">I'm running these commands:</font><br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex"><font face="monospace">cif2struct
case.cif<br>
setrmt_lapw case<br>
init_lapw -b -numk 3000 -fermit 0.004 -rkmax 5.5 # I set
5.5 RKmax + 3000 kpoints as a starting point to not waste
cpu time)<br>
run_lapw -p -fc 1 -cc 0.0001<br>
save_lapw rkm55_3k_4mry<br>
x_nmr_lapw -mode in1<br>
x_nmr_lapw -metal <- this is when it instantly crashes
with Hf, whether with "-p" flag or not</font></blockquote>
<br>
<font face="arial, sans-serif">There are very few informative
errors, here is what I found in nmr_q0/lapw1.error, which is
caused by a STOP error in the SRC_lapw1/atpar.f, I assume:</font><br>
<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex"><font face="monospace"> 'ATPAR'
- LOMAX too small (LOMAX = 3, L = 4)</font></blockquote>
<br>
<font face="arial, sans-serif">And if I increase LOMAX to 4 in
all modules and recompile, I get another error in
nmr_q0/lapw1.error:</font><br>
<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex"><font face="monospace"> 'ATPAR'
- NLOAT too small (NLOAT = 11, L = 4 JATOM = 4) </font></blockquote>
<font face="arial, sans-serif"> </font><br>
<font face="arial, sans-serif">Considering NLOAT value is 3 by
default, 11 is really high, so I assume something went wrong
here, no? There is not much in the UG about that.</font><br>
<br>
<font face="arial, sans-serif">Any advice and suggestions on
how to make it work with Hf would be greatly appreciated!
The bits of the input files are attached below for clarity.</font><br>
<br>
<font face="arial, sans-serif">Kind regards,</font><br>
<font face="arial, sans-serif">Arkadii</font><br>
<font face="arial, sans-serif"> </font><br>
<font face="arial, sans-serif">Here is the start of my
structure file after conversion from cif and initialization
(it's quite lengthy):</font><br>
<font face="arial, sans-serif">case.struct</font><br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex"><font face="monospace">La_Hf_Ni_P
<br>
</font><font face="monospace">H LATTICE,NONEQUIV.ATOMS: 10
189 P-62m <br>
</font><font face="monospace">MODE OF CALC=RELA unit=bohr
<br>
</font><font face="monospace"> 23.665040 23.665040 7.350468
90.000000 90.000000120.000000<br>
</font><font face="monospace">ATOM -1: X=0.81060000
Y=0.00000000 Z=0.50000000<br>
</font><font face="monospace"> MULT= 3
ISPLIT= 8<br>
</font><font face="monospace"> -1: X=0.00000000
Y=0.81060000 Z=0.50000000<br>
</font><font face="monospace"> -1: X=0.18940000
Y=0.18940000 Z=0.50000000<br>
</font><font face="monospace">La1 NPT= 781
R0=.000010000 RMT= 2.50000 Z: 57. <br>
</font><font face="monospace">LOCAL ROT MATRIX: 0.0000000
0.5000000 0.8660254<br>
</font><font face="monospace"> 0.0000000
0.8660254-0.5000000<br>
</font><font face="monospace"> -1.0000000
0.0000000 0.0000000<br>
</font><font face="monospace">ATOM -2: X=0.33333333
Y=0.66666667 Z=0.00000000<br>
</font><font face="monospace"> MULT= 2
ISPLIT= 4<br>
</font><font face="monospace"> -2: X=0.66666667
Y=0.33333333 Z=0.00000000<br>
</font><font face="monospace">La2 NPT= 781
R0=.000010000 RMT= 2.50000 Z: 57. <br>
</font><font face="monospace">LOCAL ROT MATRIX: 1.0000000
0.0000000 0.0000000<br>
</font><font face="monospace"> 0.0000000
1.0000000 0.0000000<br>
</font><font face="monospace"> 0.0000000
0.0000000 1.0000000<br>
</font><font face="monospace">ATOM -3: X=0.42956000
Y=0.00000000 Z=0.00000000<br>
</font><font face="monospace"> MULT= 3
ISPLIT= 8<br>
</font><font face="monospace"> -3: X=0.00000000
Y=0.42956000 Z=0.00000000<br>
</font><font face="monospace"> -3: X=0.57044000
Y=0.57044000 Z=0.00000000<br>
</font><font face="monospace">Hf1 NPT= 781
R0=.000005000 RMT= 2.50000 Z: 72. <br>
</font><font face="monospace">LOCAL ROT MATRIX: 0.0000000
0.5000000 0.8660254<br>
</font><font face="monospace"> 0.0000000
0.8660254-0.5000000<br>
</font><font face="monospace"> -1.0000000
0.0000000 0.0000000<br>
</font><font face="monospace">...</font></blockquote>
<br>
<font face="arial, sans-serif">Here is the start of my
case.in1c file:</font><br>
<br>
<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid
rgb(204,204,204);padding-left:1ex"><font face="monospace">WFFIL
EF=.72537106443116053336 Old .7253702202934816
0.7253714865 (WFFIL, WFPRI, ENFIL, SUPWF)<br>
</font><font face="monospace"> 5.50 10 6 ELPA pxq BL
64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)<br>
</font><font face="monospace"> 0.30 5 0 (GLOBAL
E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br>
</font><font face="monospace"> 0 0.30 0.0000 CONT 1<br>
</font><font face="monospace"> 0 -2.56 0.0010 CONT 1<br>
</font><font face="monospace"> 1 0.30 0.0000 CONT 1<br>
</font><font face="monospace"> 1 -1.30 0.0010 CONT 1<br>
</font><font face="monospace"> 2 0.30 0.0010 CONT 1<br>
</font><font face="monospace"> 0.30 5 0 (GLOBAL
E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br>
</font><font face="monospace"> 0 0.30 0.0000 CONT 1<br>
</font><font face="monospace"> 0 -2.56 0.0010 CONT 1<br>
</font><font face="monospace"> 1 0.30 0.0000 CONT 1<br>
</font><font face="monospace"> 1 -1.30 0.0010 CONT 1<br>
</font><font face="monospace"> 2 0.30 0.0010 CONT 1<br>
</font><font face="monospace"> 0.30 7 0 (GLOBAL
E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)<br>
</font><font face="monospace"> 0 0.30 0.0000 CONT 1<br>
</font><font face="monospace"> 0 -4.60 0.0001 STOP 1<br>
</font><font face="monospace"> 1 0.30 0.0000 CONT 1<br>
</font><font face="monospace"> 1 -2.16 0.0010 CONT 1<br>
</font><font face="monospace"> 3 -0.85 0.0010 CONT 1<br>
</font><font face="monospace"> 3 0.30 0.0000 CONT 1<br>
</font><font face="monospace"> 2 0.30 0.0010 CONT 1<br>
</font><font face="monospace">...<br>
</font><font face="monospace">K-VECTORS FROM UNIT:4 -9.0
1.5 451 emin / de (emax=Ef+de) / nband</font></blockquote>
</div>
<br clear="all">
<div><br>
</div>
<span class="gmail_signature_prefix">-- </span><br>
<div dir="ltr" class="gmail_signature"
data-smartmail="gmail_signature">
<div dir="ltr">
<p style="font-family:roboto,arial;font-size:13.6px"><b>ARKADII
POMINOV, M. Sc. <br>
</b>Ph. D. candidate in Mar & Michaelis Groups<br>
</p>
<p style="font-family:roboto,arial;font-size:13.6px"><b>UNIVERSITY
OF ALBERTA <br>
</b>College of Natural and Applied Sciences <br>
Faculty of Science<br>
<br>
Department of Chemistry<br>
11227 Saskatchewan Drive<br>
Edmonton, AB Canada T6G 2G2<br>
</p>
<p><a href="https://www.ualberta.ca/index.html"
target="_blank" moz-do-not-send="true"> <img
alt="University of Alberta Logo"
src="https://www.ualberta.ca/media-library/logos-icons/ua_logo_green_rgb.jpg"
moz-do-not-send="true" width="175" height="48"> </a></p>
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<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>
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