Your system is metallic !!!
For metals you have to use the -metal switch
x_nmr -metal
In addition you should use a fermi smearing (TEMP with 4-6 mRy) and you
will need to check k-point convergence.
On 2/14/20 9:56 PM, Nader Ghassemi wrote:
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
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P.Blaha
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