[Wien] ATPAR Error in lapw1 for NMR calculation of 1H

[Peter Blaha]

Hi,
I can confirm the problem.

It comes from the fact that the higher H-LOs have energies above 1000Ry 
and case.in1 has lines like:
...
  0.30   27  0     (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global 
APW/LAPW)
  0   0.30000   0.0000 CONT 1
  0 100.02000    0.000 CONT 1
  0 235.14000    0.000 CONT 1
  0 424.38000    0.000 CONT 1
  0 666.78000    0.000 CONT 1
  0 961.24000    0.000 CONT 1
  01306.58000    0.000 CONT 1

In subroutine  find_nloat.F  the l-value is read by read(5,*) and 
without a blank between the l and the energy it reads a wrong l-value.
Thus it determines   nloat_max as 7, which is too low later on.

It does not happen, when you co-select another element (Oxygen), because 
then it determines nloat_max correctly from an O atom, where the 
energies are smaller.

Solution:
Modify in    find_nloat.F  the line

         read(5,*) l
by
         read(5,'(i2)') l

Regards
Peter Blaha

Am 26.11.2025 um 18:57 schrieb Michael Fechtelkord via Wien:
> Hello all,
> 
> 
> I am trying to calculate the 1H chemical shift tensor of Bassanite CaSO4 
> * 0.5 H2O.
> 
> I have added a second line in case.in1c for all Hs
> 
> 0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/ 
> LAPW)
>   0    0.30     0.0000 CONT 1
>   1    0.30     0.0000 CONT 1
> 
> and for initializing the case.inc1_nmr file I focused on H only 
> (x_nmr_lapw -mode in1 -focus H)
> 
> 
> Running then x_nmr_lapw -p gives lapw1 ATR errors for eigenvector 
> calculations:
> 
>   'ATPAR' - NLOAT too small (NLOAT =  7, L =  0 JATOM = 22)
>   'ATPAR' - NLOAT too small (NLOAT =  7, L =  0 JATOM = 22)
>   'ATPAR' - NLOAT too small (NLOAT =  7, L =  0 JATOM = 22)
>   'ATPAR' - NLOAT too small (NLOAT =  7, L =  0 JATOM = 22)
> 
> It does not happen when I focus on 2 atoms e.g. O and H (complete NMR 
> local orbitals for O and H).
> 
> 
> Any ideas here would help.
> 
> 
> Best regards and thanks in advance
> 
> Michael
> 
> 

-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Email: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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