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<div><font size="2" face="Tahoma">Dear all,</font><br>
<div style="direction:ltr; font-family:Tahoma; color:#000000; font-size:10pt">We are trying to calculate Al NMR shifts for an intermetallic phase containing many different Al-positions (wien2k-version 14.1). We want to compare the calculated NMR-shifts with
our experimental data. At first we did calculations without the "-metal"-option of the NMR-modul (x_nmr_lapw) and tried to converge the results in the case.outputnmr_integ file with respect to the k-mesh and rkmax-value. The results look quite reasonable.<br>
<br>
At the moment we are using the same struct-file as input to recalculate the NMR shifts by using the "-metal"-option referring to this mailing-list thread:
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http://zeus.theochem.tuwien.ac.at/pipermail/wien/2014-March/020807.html<br>
<br>
We changed TETRA to TEMP in the in2-input files but did not start to play with the "-kbT"-option yet.<br>
<br>
The questions are: If convergence can be achieved with both methods, should the results be exactly the same with and without "-metal"-option? Are there any differents in the expected accuracy of the mentioned methods?
<br>
Which method should be preferred for metallic cases? And finally, are there any publications in addition to PRB 2012(1), 2012(2) and 2014 from Mr. Laskowski, that deal with calculation of NMR parameters (especially for metals)?<br>
<br>
Thank you in advance!<br>
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<div style="font-family:Tahoma; font-size:13px"><font size="2">B. Mausolf</font><br>
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