<div dir="ltr">Dear Tran<div>Many thanks for your prompt reply. I have completely understood how to compute MM. <br><br>About EFG:<br>I guess we can not write total EFG for the whole system, I mean only one value of EFG ? Am I right, as it is a related to every nucleus behavior against external EF? <br></div><div>I used the functional WCGGA. How can we select the EFG value for each nucleus if it is repeating as in my case like <br><pre>:EFG001:Co1 EFG = 11.74814 *10**21 V / m**2
:EFG001:Co1 EFG = 11.74810 *10**21 V / m**2
:EFG002:Co2 EFG = 11.74791 *10**21 V / m**2
:EFG002:Co2 EFG = 11.74777 *10**21 V / m**2
:EFG003:Ba1 EFG = -15.19830 *10**21 V / m**2
:EFG003:Ba1 EFG = -15.19828 *10**21 V / m**2</pre>Why are the values of EFG for Ba negative? I have run calculation for EFG of In using LDA and the out put is again repeating as<br><pre>:EFG001: EFG = -0.00432 *10**21 V / m**2
:EFG001: EFG = 0.13141 *10**21 V / m**2
:EFG001: EFG = 0.47071 *10**21 V / m**2
:EFG001: EFG = 2.66825 *10**21 V / m**2
:EFG001: EFG = 3.74518 *10**21 V / m**2
:EFG001: EFG = 3.75462 *10**21 V / m**2
:EFG001: EFG = 3.73242 *10**21 V / m**2<br><br></pre><pre>True Regards<br></pre> </div></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Jul 1, 2015 at 3:52 PM, <span dir="ltr"><<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Hi,<br>
<br>
:EFGn (n=001, 002, etc.) is the value of the EFG at the nucleus<br>
with index 1, 2, etc. as listed in case.struct (the integer next to "ATOM").<br>
I can see that the EFG is printed twice for each atom, which is<br>
the case when lapw0 is run twice per iterations like for hybrid<br>
functionals. Maybe you are running hybrid functionals?<br>
<br>
:MMIn is the spin magnetic moment inside the sphere surrounding nucleus<br>
with index n. :MMTOT is equal to<br>
<br>
:MMTOT = :MMI001*mult(001) + :MMI002*mult(002) + ... + :MMINT<br>
<br>
where mult(n) is the multiplicity of atom n ("MULT=" in case.struct)<br>
<br>
F. Tran<div class="HOEnZb"><div class="h5"><br>
<br>
On Wed, 1 Jul 2015, Muhammad Sajjad wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Users<br>
I am supposed to compute Electric field gradient and Magnetic moment for Ba2CoSi2O7. The spin quantum numbers for Ba and Co are 3/2 and 7/2 both definitely ><br>
1. SO their nuclear quadrupole will interact with EFG. I run the calculations as suggest in UG for In. After using the command grep :EFG *.scf I got many values<br>
(given below). It is confusing which value should be selected and for which atom Ba or Co.<br>
<br>
:EFG001: EFG = 11.74814 *10**21 V / m**2<br>
:EFG001: EFG = 11.74810 *10**21 V / m**2<br>
:EFG002: EFG = 11.74791 *10**21 V / m**2<br>
:EFG002: EFG = 11.74777 *10**21 V / m**2<br>
:EFG003: EFG = -15.19830 *10**21 V / m**2<br>
:EFG003: EFG = -15.19828 *10**21 V / m**2<br>
:EFG004: EFG = 7.27133 *10**21 V / m**2<br>
:EFG004: EFG = 7.27130 *10**21 V / m**2<br>
:EFG005: EFG = 9.02430 *10**21 V / m**2<br>
:EFG005: EFG = 9.02430 *10**21 V / m**2<br>
:EFG006: EFG = 9.76192 *10**21 V / m**2<br>
:EFG006: EFG = 9.76192 *10**21 V / m**2<br>
:EFG007: EFG = 9.37876 *10**21 V / m**2<br>
:EFG007: EFG = 9.37872 *10**21 V / m**2<br>
:EFG008: EFG = 9.37871 *10**21 V / m**2<br>
:EFG008: EFG = 9.37872 *10**21 V / m**2<br>
<br>
Also, am I right that the total local magnetic moment for Co and O will be simply obtained by adding for each site like for Co it comes to be 2.43 + 2.43 = 4.68<br>
and similarly for O?<br>
<br>
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.46707<br>
<br>
:MMI001: MAGNETIC MOMENT IN SPHERE 1 (Co) = 2.42639<br>
<br>
:MMI002: MAGNETIC MOMENT IN SPHERE 2 (Co) = 2.42640<br>
<br>
:MMI005: MAGNETIC MOMENT IN SPHERE 5 (O) = 0.01014<br>
<br>
:MMI006: MAGNETIC MOMENT IN SPHERE 6 (O) = -0.00276<br>
<br>
:MMI007: MAGNETIC MOMENT IN SPHERE 7 (O) = 0.07897<br>
<br>
:MMI008: MAGNETIC MOMENT IN SPHERE 8 (O) = 0.07898<br>
<br>
:MMTOT: SPIN MAGNETIC MOMENT IN CELL = 6.00006<br>
<br>
<br>
--<br>
Kind Regards<br>
Muhammad Sajjad <br>
Post Doctoral Fellow<br>
KAUST, KSA.<br>
<br>
</blockquote>
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<br></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><div>Kind Regards</div><div>Muhammad Sajjad </div><div>Post Doctoral Fellow</div><div>KAUST, KSA.</div></div></div>
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