[Wien] EFG and MM
Muhammad Sajjad
sajjadpu at gmail.com
Thu Jul 2 16:34:19 CEST 2015
Yes Tran
Thank you for valuable suggestions .
On Thu, Jul 2, 2015 at 4:40 PM, <tran at theochem.tuwien.ac.at> wrote:
> The last value of :EFG001, :EFG002, etc. in case.scf is the one from the
> last iteration, thus this is this value that you have to consider.
> The EFG is a quantity assigned to a particular nucleus and there is
> no total EFG defined for the unit cell. The EFG can be negative or
> positive. Maybe you should read more literature on EFG, e.g.,
> http://www.wien2k.at/reg_user/faq/efg2.pdf
>
> On Thu, 2 Jul 2015, Muhammad Sajjad wrote:
>
> Dear Tran
>> I guess the second value (like in :EFG001:Co1 EFG = 11.74814 *10**21 V /
>> m**2 :EFG001:Co1 EFG = 11.74810 *10**21 V / m**2) is the correct value of
>> EFG that is
>> 11.74810 *10**21 V / m**2 in this case. Actually, SCF converged after 25
>> cycles and for each atom 25 values of EFG printed. Am I right?
>>
>> M. Sajjad
>>
>> On Thu, Jul 2, 2015 at 12:19 PM, Muhammad Sajjad <sajjadpu at gmail.com>
>> wrote:
>> Dear TranMany 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.
>>
>>
>>
>>
>> --
>> 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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