[Wien] EFG and MM

Muhammad Sajjad sajjadpu at gmail.com
Sat Jul 4 12:30:16 CEST 2015


Dear Users
Are the values of asymmetry parameter (eta) or Vxx, Vyy, Vzz printed in
some file? I found VZZ001 is printed in case.scf file like

:VZZ001: EFG INSIDE SPHERE   1 =     3.735466      UP TO R =   2.50000

I am trying to understand http://www.wien2k.at/reg_user/faq/efg2.pdf
 but facing some problems to understand it very well.

M. Sajjad


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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