<div dir="ltr"><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"> <img alt="University of Alberta Logo" src="https://www.ualberta.ca/media-library/logos-icons/ua_logo_green_rgb.jpg" width="175" height="48"> </a></p></div></div></div>