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<p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Most EFG experiments measure the absolute value only, hence you usually do not know the experimental sign.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">The meaning of the sign is the same as for any derivative: a negative Vzz means that d Ez/dz is negative: the value of the z-component of the electric field becomes *<b>smaller</b>*
if you go along the positive z-axis.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Stefaan<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
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<p class="MsoNormal"><b><span lang="NL">From:</span></b><span lang="NL"> Wien <wien-bounces@zeus.theochem.tuwien.ac.at>
<b>On Behalf Of </b>Ashwani Kumar<br>
<b>Sent:</b> Friday, December 14, 2018 6:33 PM<br>
<b>To:</b> wien <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject:</b> [Wien] EFG: theory Vs experiment for a case<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Hi, <o:p></o:p></p>
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<p class="MsoNormal"> i have calculated EFG the defect structure of crystalline system from experimental data from PAC spectroscopy. Then using WIEN2K (crystal structure--> supercell--> defect introduced), EFG is calculated.
<o:p></o:p></p>
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<p class="MsoNormal">Exper. Calculated : 1.69 x 10^21 V/m2 whereas wien2k calculation: -1.66 x 10^21 V/m2 (crude value still have to do lapw2 -efg) on probe atom. Wien2k calculation shows negative value. is there any significance of the negative sign.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">thanks,<o:p></o:p></p>
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<p class="MsoNormal">A. Kumar<o:p></o:p></p>
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