[Wien] EFG and MM

[Muhammad Sajjad]

Dear Tran
Many thanks for your prompt reply. I have completely understood how to
compute MM.

About EFG:
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?
I used the functional WCGGA. How can we select the EFG value for each
nucleus if it is repeating as in my case like

: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

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

: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

True Regards



On Wed, Jul 1, 2015 at 3:52 PM, <tran at theochem.tuwien.ac.at> wrote:

> Hi,
>
> :EFGn (n=001, 002, etc.) is the value of the EFG at the nucleus
> with index 1, 2, etc. as listed in case.struct (the integer next to
> "ATOM").
> I can see that the EFG is printed twice for each atom, which is
> the case when lapw0 is run twice per iterations like for hybrid
> functionals. Maybe you are running hybrid functionals?
>
> :MMIn is the spin magnetic moment inside the sphere surrounding nucleus
> with index n. :MMTOT is equal to
>
> :MMTOT = :MMI001*mult(001) + :MMI002*mult(002) + ... + :MMINT
>
> where mult(n) is the multiplicity of atom n ("MULT=" in case.struct)
>
> F. Tran
>
>
> On Wed, 1 Jul 2015, Muhammad Sajjad wrote:
>
>  Dear Users
>> 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 >
>> 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
>> (given below). It is  confusing which value should be selected and for
>> which atom Ba or Co.
>>
>> :EFG001:                        EFG         =    11.74814   *10**21  V /
>> m**2
>> :EFG001:                        EFG         =    11.74810   *10**21  V /
>> m**2
>> :EFG002:                        EFG         =    11.74791   *10**21  V /
>> m**2
>> :EFG002:                        EFG         =    11.74777   *10**21  V /
>> m**2
>> :EFG003:                        EFG         =   -15.19830   *10**21  V /
>> m**2
>> :EFG003:                        EFG         =   -15.19828   *10**21  V /
>> m**2
>> :EFG004:                        EFG         =     7.27133   *10**21  V /
>> m**2
>> :EFG004:                        EFG         =     7.27130   *10**21  V /
>> m**2
>> :EFG005:                        EFG         =     9.02430   *10**21  V /
>> m**2
>> :EFG005:                        EFG         =     9.02430   *10**21  V /
>> m**2
>> :EFG006:                        EFG         =     9.76192   *10**21  V /
>> m**2
>> :EFG006:                        EFG         =     9.76192   *10**21  V /
>> m**2
>> :EFG007:                        EFG         =     9.37876   *10**21  V /
>> m**2
>> :EFG007:                        EFG         =     9.37872   *10**21  V /
>> m**2
>> :EFG008:                        EFG         =     9.37871   *10**21  V /
>> m**2
>> :EFG008:                        EFG         =     9.37872   *10**21  V /
>> m**2
>>
>> 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
>> and similarly for O?
>>
>> :MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.46707
>>
>> :MMI001: MAGNETIC MOMENT IN SPHERE 1 (Co) = 2.42639
>>
>> :MMI002: MAGNETIC MOMENT IN SPHERE 2 (Co) = 2.42640
>>
>> :MMI005: MAGNETIC MOMENT IN SPHERE 5 (O) = 0.01014
>>
>> :MMI006: MAGNETIC MOMENT IN SPHERE 6 (O) = -0.00276
>>
>> :MMI007: MAGNETIC MOMENT IN SPHERE 7 (O) = 0.07897
>>
>> :MMI008: MAGNETIC MOMENT IN SPHERE 8 (O) = 0.07898
>>
>> :MMTOT: SPIN MAGNETIC MOMENT IN CELL = 6.00006
>>
>>
>> --
>> Kind Regards
>> Muhammad Sajjad
>> Post Doctoral Fellow
>> KAUST, KSA.
>>
>>
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-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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