[Wien] WIEN2k LAPW1 crashes sometimes during eigenvector calculation for NMR Chemical Shift

[Michael Fechtelkord]

Hello everybody,

I am currently calculating 27Al and 1H NMR chemical shifts for


Diaspore AlO(OH)

Spacegroup 62 P b n m, a0 = 4.4007 A, b0 = 9.4253 A, c0 = 2.8452 A

Al   0.04472  -0.14450  -0.25000 RMT = 1.6
O1   0.71234   0.19892  -0.25000 RMT = 1.1
O2   0.19714   0.05338  -0.25000 RMT = 1.1
H   0.40950   0.08760  -0.25000 RMT = 0.6

WIEN2k version 24.1, ifx version 2025.2, gcc version 15.1.1, linux 
kernel 6.15-8.1

SCF cycles worked fine with init_lapw -b -prec 1 -ecut 0.999 and a 8% 
RMT reduction (see RMTs in atom table) and RKMAX= 3.0 to use -min in scf 
with -ec = 0.0001 -cc = 0.0001 and -fc = 0.5

I used a reciprocal k-mesh with a delta-k of 0.025 A-1 (3072 k-points 
generated, ndiv=          31          15          47)

NMR Initialiazation for all atoms (no reduced Ls)

During calculation of the eigenvectors in the k-mesh lapw1 partially 
crashes for some shifted meshes (sometimes one time, sometimes in 
different meshes, crashes do not always appear in same mesh) e.g.,

cd ./nmr_mqy  ...  x lapw1 -nmr   -p     -scratch /scratch/WIEN2k/
  starting parallel lapw1 at Di 29. Jul 15:49:39 CEST 2025
->  starting parallel LAPW1 jobs at Di 29. Jul 15:49:39 CEST 2025
running LAPW1 in parallel mode (using .machines)
granularity set to 1 because of nonlocal SCRATCH variable
4 number_of_parallel_jobs
[1] 199672
[2] 199690
[3] 199710
[4] 199728
forrtl: severe (168): Program Exception - illegal instruction
Image              PC                Routine            Line   Source
libc.so.6          000014C20C042260  Unknown  Unknown  Unknown
lapw1              00000000004209A0  coors  120  coors.f
lapw1              0000000000418FB7  calkpt 140  calkpt_tmp_.F
lapw1              0000000000455764  lapw1 65  lapw1_tmp_.F
lapw1              000000000040796D  Unknown  Unknown  Unknown
libc.so.6          000014C20C02B37B  Unknown  Unknown  Unknown
libc.so.6          000014C20C02B44B  __libc_start_main  Unknown  Unknown
lapw1              0000000000407875  Unknown  Unknown  Unknown
[4]    Fertig                        ( cd $PWD; $t $exe 
${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
  LAPW1 END
  LAPW1 END
  LAPW1 END
[3]    Fertig                        ( cd $PWD; $t $exe 
${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
[2]  + Fertig                        ( cd $PWD; $t $exe 
${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
[1]  + Fertig                        ( cd $PWD; $t $exe 
${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
      localhost(768) 8973.515u 80.966s 1:19:04.33 190.8% 0+0k 
65592+96185144io 12pf+0w
      localhost(768) 8970.035u 78.348s 1:19:01.57 190.8% 0+0k 
448+96014968io 0pf+0w
      localhost(768) 8975.787u 80.321s 1:19:03.86 190.9% 0+0k 
344+95760256io 0pf+0w
      localhost(768) 4349.782u 36.343s 38:03.20 192.1%   0+0k 
344+40091368io 1pf+0w
    Summary of lapw1para:
    localhost     k=3072  user=31269.1    wallclock=2520.2
**  LAPW1 crashed!
31279.657u 289.667s 1:19:06.22 665.1%   0+0k 67904+328053032io 30pf+0w
error: command   /usr/local/WIEN2k/lapw1para -scratch /scratch/WIEN2k/ 
lapw1.def   failed

Has anyone and idea what possibly went wrong?


Best regards,

Michael



-- 
Dr. Michael Fechtelkord

Institut für Geowissenschaften
Ruhr-Universität Bochum
Universitätsstr. 150
D-44780 Bochum

Phone: +49 (234) 32-24380
Fax:  +49 (234) 32-04380
Email: Michael.Fechtelkord at ruhr-uni-bochum.de
Web Page: https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/