[Wien] NMR calculations with f-block elements: lapw1 crash

[Arkadii Pominov]

Dear Wien2k users and developers,

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.

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* f*-elements or am I doing something incorrectly?

I'm running these commands:

> cif2struct case.cif
> setrmt_lapw case
> 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)
> run_lapw -p -fc 1 -cc 0.0001
> save_lapw rkm55_3k_4mry
> x_nmr_lapw -mode in1
> x_nmr_lapw -metal <- this is when it instantly crashes with Hf, whether
> with "-p" flag or not


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:

 'ATPAR' - LOMAX too small (LOMAX =    3, L  =    4)


And if I increase LOMAX to 4 in all modules and recompile, I get another
error in nmr_q0/lapw1.error:

 'ATPAR' - NLOAT too small (NLOAT = 11, L =  4 JATOM =  4)


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.

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.

Kind regards,
Arkadii

Here is the start of my structure file after conversion from cif and
initialization (it's quite lengthy):
case.struct

> La_Hf_Ni_P
>
> H   LATTICE,NONEQUIV.ATOMS: 10 189 P-62m
>
> MODE OF CALC=RELA unit=bohr
>
>  23.665040 23.665040  7.350468 90.000000 90.000000120.000000
> ATOM  -1: X=0.81060000 Y=0.00000000 Z=0.50000000
>           MULT= 3          ISPLIT= 8
>       -1: X=0.00000000 Y=0.81060000 Z=0.50000000
>       -1: X=0.18940000 Y=0.18940000 Z=0.50000000
> La1        NPT=  781  R0=.000010000 RMT= 2.50000     Z:  57.
>
> LOCAL ROT MATRIX:    0.0000000 0.5000000 0.8660254
>                      0.0000000 0.8660254-0.5000000
>                     -1.0000000 0.0000000 0.0000000
> ATOM  -2: X=0.33333333 Y=0.66666667 Z=0.00000000
>           MULT= 2          ISPLIT= 4
>       -2: X=0.66666667 Y=0.33333333 Z=0.00000000
> La2        NPT=  781  R0=.000010000 RMT= 2.50000     Z:  57.
>
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -3: X=0.42956000 Y=0.00000000 Z=0.00000000
>           MULT= 3          ISPLIT= 8
>       -3: X=0.00000000 Y=0.42956000 Z=0.00000000
>       -3: X=0.57044000 Y=0.57044000 Z=0.00000000
> Hf1        NPT=  781  R0=.000005000 RMT= 2.50000     Z:  72.
>
> LOCAL ROT MATRIX:    0.0000000 0.5000000 0.8660254
>                      0.0000000 0.8660254-0.5000000
>                     -1.0000000 0.0000000 0.0000000
> ...


Here is the start of my case.in1c file:

WFFIL  EF=.72537106443116053336 Old .7253702202934816 0.7253714865  (WFFIL,
> WFPRI, ENFIL, SUPWF)
>  5.50     10   6   ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)
>   0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  0    0.30     0.0000 CONT 1
>  0   -2.56     0.0010 CONT 1
>  1    0.30     0.0000 CONT 1
>  1   -1.30     0.0010 CONT 1
>  2    0.30     0.0010 CONT 1
>   0.30    5  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  0    0.30     0.0000 CONT 1
>  0   -2.56     0.0010 CONT 1
>  1    0.30     0.0000 CONT 1
>  1   -1.30     0.0010 CONT 1
>  2    0.30     0.0010 CONT 1
>   0.30    7  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>  0    0.30     0.0000 CONT 1
>  0   -4.60     0.0001 STOP 1
>  1    0.30     0.0000 CONT 1
>  1   -2.16     0.0010 CONT 1
>  3   -0.85     0.0010 CONT 1
>  3    0.30     0.0000 CONT 1
>  2    0.30     0.0010 CONT 1
> ...
> K-VECTORS FROM UNIT:4   -9.0       1.5   451   emin / de (emax=Ef+de) /
> nband



-- 


*ARKADII POMINOV, M. Sc. *Ph. D. candidate in Mar & Michaelis Groups


*UNIVERSITY OF ALBERTA *College of Natural and Applied Sciences
Faculty of Science

Department of Chemistry
11227 Saskatchewan Drive
Edmonton, AB Canada T6G 2G2

[image: University of Alberta Logo] <https://www.ualberta.ca/index.html>
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