Hi,
the two searings are not related. The metal option should only be used when you
have a real metal. GaP is semiconductor.
regards
Robert
On 28 April 2014 PM 10:19:50 Jing-Han Chen wrote:
Hi, Robert
Thank you for your suggestion. I did use TETRA for GaP chemical
shift calculation.
Hi,
the metal option works only with TEMP Fermi method in in2. Maybe you have
TETRA, in this case Fermi level is shifted by 0.5 Ry, leading to wrong
shielding.
regards
Robert
On 18 April 2014 AM 11:07:27 Jing-Han Chen wrote:
Dear WIEN2k users
We tried to use NMR package to verify GaP
Dear WIEN2k users
We tried to use NMR package to verify GaP chemical shift. It has
been known to be a semiconductor and is fcc with one Ga at (0,0,0)and
one P at (1/4,1/4,1/4). We tried to use default and metal option to
obtain Sigma-ISO and it gave us a surprising difference as the
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