Hello Peter,
I checked the 1H NMR on a simple Brucite sample with just 3 atoms (Al O
H). Lapw1 now runs fine and the addition of the additional local orbital
for H in case.in1c works: No NaNs now. So Shifts can be calculated for
1H now.
Thanks and wishing a nice weekend!
Michael
Am 04.12.2025 um 20:06 schrieb 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
--
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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