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

[Michael Fechtelkord]

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


-- 
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/