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: [email protected]
Web Page:
https://www.ruhr-uni-bochum.de/kristallographie/kc/mitarbeiter/fechtelkord/
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