[Wien] NMR chemical shift calculations

[Nader Ghassemi]

Dear WIEN2K experts,

I am trying to calculate the NMR chemical shift for Cu12Sb4S13.
I am running wien2K on 4 cores PC with operating system Ubuntu 16-04,
Fortran compiler intel and math libraries mkl.
I am using the spacegroup-217 structure.
The  DOS and band structure calculation goes smoothly without any errors.
However, after setting up the chemical shift calculations, in the final
case.outputnmr_integ file for the chemical shift, I get * In place of many
of the calculated values in the results. Below is an extract of the
calculated chemical shifts.

:NMRTOT001  ATOM:     Cu1+   1  NMR(total/ppm) Sigma-ISO =**********
    Sigma_xx =**********   Sigma_yy =**********   Sigma_zz =**********
:NMRASY001  ATOM:     Cu1+   1  NMR(total/ppm) ANISO (delta-sigma) =
-53300.41     ASYM (eta) = 0.000     SPAN =  53300.41     SKEW =-1.000

:NMRTOT001  ATOM:     Cu1+   1  NMR(total/ppm) Sigma-ISO =**********
    Sigma_xx =**********   Sigma_yy =**********   Sigma_zz =**********
:NMRASY001  ATOM:     Cu1+   1  NMR(total/ppm) ANISO (delta-sigma) =
-53300.41     ASYM (eta) = 0.000     SPAN =  53300.41     SKEW =-1.000

:NMRTOT001  ATOM:     Cu1+   1  NMR(total/ppm) Sigma-ISO =**********
    Sigma_xx =**********   Sigma_yy =**********   Sigma_zz =**********
:NMRASY001  ATOM:     Cu1+   1  NMR(total/ppm) ANISO (delta-sigma) =
-53300.41     ASYM (eta) = 0.000     SPAN =  53300.41     SKEW =-1.000



Note that I do not get any error message during the calculations, and the
resulting density of states looks quite similar to what is expected from
other publications. However, clearly there is a problem with the NMR
calculation. If there are any suggestions about this please let me know.
Since there is no explicit error I was not sure what to try. Note that
Cu12Sb4S13 has its Fermi surface inside one of the bands, making it
metallic, and in this calculation, I have only considered 1728 K points. I
realize that a denser grid is likely required for accuracy but it appears
that perhaps there is some more fundamental problem. Also, my real interest
is in comparing to substituted Cu12Sb4S13 materials which are
semiconducting, and I tried artificially placing Ef into the semiconducting
gap for this material, but with the same error. Also, I did get a warning :
$ x_nmr_lapw -mode in1 -p

EXECUTING:     /home/lab/Downloads/Wien2k/nmrc -case Cu12Sb4S13_test1 -mode
in1 -nodes 8 -green -ovlpmax 0.4

:WARNINIG  ATOM=   3  L= 0  HIGH OVERLAP between radial functions 0.99
setting new lo energy:  0.30
:WARNINIG  ATOM=   3  L= 0  HIGH OVERLAP between radial functions 0.96
setting new lo energy:  0.80
:WARNINIG  ATOM=   3  L= 0  HIGH OVERLAP between radial functions 0.92
setting new lo energy:  1.30
:WARNINIG  ATOM=   3  L= 0  HIGH OVERLAP between radial functions 0.87
setting new lo energy:  1.80
:WARNINIG  ATOM=   3  L= 0  HIGH OVERLAP between radial functions 0.79
setting new lo energy:  2.30
:WARNINIG  ATOM=   3  L= 0  HIGH OVERLAP between radial functions 0.70
setting new lo energy:  2.80
:WARNINIG  ATOM=   4  L= 0  HIGH OVERLAP between radial functions 0.99
setting new lo energy:  0.30
:WARNINIG  ATOM=   4  L= 0  HIGH OVERLAP between radial functions 0.98
setting new lo energy:  0.80
:WARNINIG  ATOM=   4  L= 0  HIGH OVERLAP between radial functions 0.96
setting new lo energy:  1.30
:WARNINIG  ATOM=   4  L= 0  HIGH OVERLAP between radial functions 0.93
setting new lo energy:  1.80
:WARNINIG  ATOM=   4  L= 0  HIGH OVERLAP between radial functions 0.90
setting new lo energy:  2.30
:WARNINIG  ATOM=   4  L= 0  HIGH OVERLAP between radial functions 0.86
setting new lo energy:  2.80
:WARNINIG  ATOM=   4  L= 0  HIGH OVERLAP between radial functions 0.81
setting new lo energy:  3.30
:WARNINIG  ATOM=   4  L= 0  HIGH OVERLAP between radial functions 0.75
setting new lo energy:  3.80
:WARNINIG  ATOM=   4  L= 0  HIGH OVERLAP between radial functions 0.69
setting new lo energy:  4.30
:WARNINIG  ATOM=   5  L= 0  HIGH OVERLAP between radial functions 0.99
setting new lo energy:  0.30
:WARNINIG  ATOM=   5  L= 0  HIGH OVERLAP between radial functions 0.98
setting new lo energy:  0.80
:WARNINIG  ATOM=   5  L= 0  HIGH OVERLAP between radial functions 0.96
setting new lo energy:  1.30
:WARNINIG  ATOM=   5  L= 0  HIGH OVERLAP between radial functions 0.93
setting new lo energy:  1.80
:WARNINIG  ATOM=   5  L= 0  HIGH OVERLAP between radial functions 0.90
setting new lo energy:  2.30
:WARNINIG  ATOM=   5  L= 0  HIGH OVERLAP between radial functions 0.86
setting new lo energy:  2.80
:WARNINIG  ATOM=   5  L= 0  HIGH OVERLAP between radial functions 0.81
setting new lo energy:  3.30
:WARNINIG  ATOM=   5  L= 0  HIGH OVERLAP between radial functions 0.75
setting new lo energy:  3.80
:WARNINIG  ATOM=   5  L= 0  HIGH OVERLAP between radial functions 0.69
setting new lo energy:  4.30


NUMBER OF RADIAL FUNCTIONS IN case.in1_nmr
ATOM     L=0     L=1     L=2     L=3
1       9       9       9       9
2       9       9       9       9
3      10       9      10       9
4      10       9       9
5      10       9       9




but I have seen this in other calculations which ran to completion with no
apparent problems.


I appreciate any help,

Thank you,
Nader
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20200214/a78d2192/attachment.html>