[Wien] NMR chemical shift calculations
Peter Blaha
pblaha at theochem.tuwien.ac.at
Mon Feb 17 11:38:17 CET 2020
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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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