<div dir="ltr"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">Dear WIEN2K experts,</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">I am trying to calculate the NMR chemical shift for Cu12Sb4S13. </span><div><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">I am running wien2K on 4 cores PC with operating system Ubuntu 16-04, Fortran compiler intel and math libraries mkl.<br></span></div><div><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">I am using the spacegroup-217 structure. </span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">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. </span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">:NMRTOT001  ATOM:     Cu1+   1  NMR(total/ppm) Sigma-ISO =**********     Sigma_xx =**********   Sigma_yy =**********   Sigma_zz =**********</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">:NMRASY001  ATOM:     Cu1+   1  NMR(total/ppm) ANISO (delta-sigma) = -53300.41     ASYM (eta) = 0.000     SPAN =  53300.41     SKEW =-1.000</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">:NMRTOT001  ATOM:     Cu1+   1  NMR(total/ppm) Sigma-ISO =**********     Sigma_xx =**********   Sigma_yy =**********   Sigma_zz =**********</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">:NMRASY001  ATOM:     Cu1+   1  NMR(total/ppm) ANISO (delta-sigma) = -53300.41     ASYM (eta) = 0.000     SPAN =  53300.41     SKEW =-1.000</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">:NMRTOT001  ATOM:     Cu1+   1  NMR(total/ppm) Sigma-ISO =**********     Sigma_xx =**********   Sigma_yy =**********   Sigma_zz =**********</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">:NMRASY001  ATOM:     Cu1+   1  NMR(total/ppm) ANISO (delta-sigma) = -53300.41     ASYM (eta) = 0.000     SPAN =  53300.41     SKEW =-1.000</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">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 :</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">$ x_nmr_lapw -mode in1 -p</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">EXECUTING:     /home/lab/Downloads/Wien2k/nmrc -case Cu12Sb4S13_test1 -mode in1 -nodes 8 -green -ovlpmax 0.4    </span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">:WARNINIG  ATOM=   3  L= 0  HIGH OVERLAP between radial functions 0.99 setting new lo energy:  0.30</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">:WARNINIG  ATOM=   3  L= 0  HIGH OVERLAP between radial functions 0.96 setting new lo energy:  0.80</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">:WARNINIG  ATOM=   3  L= 0  HIGH OVERLAP between radial functions 0.92 setting new lo energy:  1.30</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">:WARNINIG  ATOM=   3  L= 0  HIGH OVERLAP between radial functions 0.87 setting new lo energy:  1.80</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">:WARNINIG  ATOM=   3  L= 0  HIGH OVERLAP between radial functions 0.79 setting new lo energy:  2.30</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">:WARNINIG  ATOM=   3  L= 0  HIGH OVERLAP between radial functions 0.70 setting new lo energy:  2.80</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">:WARNINIG  ATOM=   4  L= 0  HIGH OVERLAP between radial functions 0.99 setting new lo energy:  0.30</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">:WARNINIG  ATOM=   4  L= 0  HIGH OVERLAP between radial functions 0.98 setting new lo energy:  0.80</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">:WARNINIG  ATOM=   4  L= 0  HIGH OVERLAP between radial functions 0.96 setting new lo energy:  1.30</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">:WARNINIG  ATOM=   4  L= 0  HIGH OVERLAP between radial functions 0.93 setting new lo energy:  1.80</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">:WARNINIG  ATOM=   4  L= 0  HIGH OVERLAP between radial functions 0.90 setting new lo energy:  2.30</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">:WARNINIG  ATOM=   4  L= 0  HIGH OVERLAP between radial functions 0.86 setting new lo energy:  2.80</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">:WARNINIG  ATOM=   4  L= 0  HIGH OVERLAP between radial functions 0.81 setting new lo energy:  3.30</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">:WARNINIG  ATOM=   4  L= 0  HIGH OVERLAP between radial functions 0.75 setting new lo energy:  3.80</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">:WARNINIG  ATOM=   4  L= 0  HIGH OVERLAP between radial functions 0.69 setting new lo energy:  4.30</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">:WARNINIG  ATOM=   5  L= 0  HIGH OVERLAP between radial functions 0.99 setting new lo energy:  0.30</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">:WARNINIG  ATOM=   5  L= 0  HIGH OVERLAP between radial functions 0.98 setting new lo energy:  0.80</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">:WARNINIG  ATOM=   5  L= 0  HIGH OVERLAP between radial functions 0.96 setting new lo energy:  1.30</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">:WARNINIG  ATOM=   5  L= 0  HIGH OVERLAP between radial functions 0.93 setting new lo energy:  1.80</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">:WARNINIG  ATOM=   5  L= 0  HIGH OVERLAP between radial functions 0.90 setting new lo energy:  2.30</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">:WARNINIG  ATOM=   5  L= 0  HIGH OVERLAP between radial functions 0.86 setting new lo energy:  2.80</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">:WARNINIG  ATOM=   5  L= 0  HIGH OVERLAP between radial functions 0.81 setting new lo energy:  3.30</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">:WARNINIG  ATOM=   5  L= 0  HIGH OVERLAP between radial functions 0.75 setting new lo energy:  3.80</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">:WARNINIG  ATOM=   5  L= 0  HIGH OVERLAP between radial functions 0.69 setting new lo energy:  4.30</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">NUMBER OF RADIAL FUNCTIONS IN case.in1_nmr</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">ATOM     L=0     L=1     L=2     L=3</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">1       9       9       9       9</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">2       9       9       9       9</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">3      10       9      10       9</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">4      10       9       9</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">5      10       9       9</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">but I have seen this in other calculations which ran to completion with no apparent problems.</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">I appreciate any help,</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">Thank you,</span><br style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px"><span style="color:rgb(0,0,0);font-family:Helvetica;font-size:12px">Nader</span></div></div>