[Wien] wrap

Sat May 29 10:00:01 CEST 2021

Dear Prof. Oleg Rubel,

Thank you very much for your valuable and complete reply. I found that the
ionic and electronic polarizations are summed but, in my opinion, if the
phases are near to pi, it is possible that the total polarization is bigger
than half of the quantum of the polarization. Thus, maybe the total
polarization also needs to be wrapped.
Sincerely,
Sh. Rahimi

On Sat, May 29, 2021 at 12:15 AM <sjalali at sci.ui.ac.ir> wrote:

>
>
>
> ---------- Forwarded message ----------
> From: "Rubel, Oleg" <rubelo at mcmaster.ca>
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> Cc:
> Bcc:
> Date: Fri, 28 May 2021 18:46:41 +0000
> Subject: Re: [Wien] wrap
> You refer to an older version of BerryPI, which I do not have in place. I
> am inclined to think that the total phase is _not_ wrapped, but it would
> help to see your output tables (as below) before giving the exact answer.
> (please post to the list)
>
> As of WIEN2k v21, ionic and electronic phases are not added up, instead
> the corresponding polarizations are after converting into Cartesian
> coordinate. It is needed for generic (non-orthogonal) lattice vectors. This
> is how the new output (BaTiO3 tutorial) looks like:
> ....
> CALCULATION OF ELECTRONIC POLARIZATION (primitive lattice coordinates)
>
> =======================================================================================
> Value                           |  spin   |    dir(1)    |    dir(2)    |
>   dir(3)
>
> ---------------------------------------------------------------------------------------
> Berry phase wrapped (rad)          sp(1)  [-2.660094e-13,  3.450573e-13,
> 1.258913e+00]
> Berry phase (rad)                  up+dn  [-5.320189e-13,  6.901146e-13,
> 2.517826e+00]
> Berry phase wrapped (rad)          up+dn  [-5.320189e-13,  6.901146e-13,
> 2.517826e+00]
> Electronic polarization (C/m2)     sp(1)  [-8.415856e-14,  1.091673e-13,
> 4.024760e-01]
>
> =======================================================================================
>
> The electronic polarization vector is presented in this coord. system:
>      dir(1) = [ 7.547566e+00,  4.621551e-16,  4.621551e-16] bohr
>      dir(2) = [ 0.000000e+00,  7.547566e+00,  4.621551e-16] bohr
>      dir(3) = [ 0.000000e+00,  0.000000e+00,  7.626934e+00] bohr
> and will be transformed into Cartesian coordinates.
>
>
> CALCULATION OF IONIC POLARIZATION (conventional lattice coordinates)
>
> =======================================================================================
> Elem.|  Fractional coord.  |  spin | Zion |    dir(1)    |    dir(2)    |
>   dir(3)
>
> ---------------------------------------------------------------------------------------
>                                           +------------ Ionic phase (rad)
> ------------+
> Ba  (0.0000, 0.0000, 0.0000)  sp(1) 10.00 [ 0.000000e+00,  0.000000e+00,
> 0.000000e+00]
> Ti  (0.5000, 0.5000, 0.5152)  sp(1) 12.00 [ 3.769911e+01,  3.769911e+01,
> 3.884323e+01]
>  O  (0.5000, 0.5000, 0.9736)  sp(1)  6.00 [ 1.884956e+01,  1.884956e+01,
> 3.670240e+01]
>  O  (0.5000, 0.0000, 0.4834)  sp(1)  6.00 [ 1.884956e+01,  0.000000e+00,
> 1.822516e+01]
>  O  (0.0000, 0.5000, 0.4834)  sp(1)  6.00 [ 0.000000e+00,  1.884956e+01,
> 1.822516e+01]
>
> ---------------------------------------------------------------------------------------
> Total ionic phase (rad)       sp(1)       [ 7.539822e+01,  7.539822e+01,
> 1.119960e+02]
> Total ionic phase wrap. (rad) sp(1)       [ 3.552714e-15,  3.552714e-15,
> -1.101384e+00]
> Ionic polarization (C/m2)     sp(1)       [ 5.619937e-16,  5.619937e-16,
> -1.760570e-01]
>
> =======================================================================================
> The ionic positions and associated polarization vector is presented in
> this coord. system:
>      dir(1) = [ 7.547566e+00,  4.621551e-16,  4.621551e-16] bohr
>      dir(2) = [ 0.000000e+00,  7.547566e+00,  4.621551e-16] bohr
>      dir(3) = [ 0.000000e+00,  0.000000e+00,  7.626934e+00] bohr
>
>
> SUMMARY OF POLARIZATION CALCULATION IN CARTESIAN COORDINATES
>
> =======================================================================================
> Value                           |  spin   |       X      |       Y      |
>      Z
>
> ---------------------------------------------------------------------------------------
> Electronic polarization (C/m2)     sp(1)  [-8.415856e-14,  1.091673e-13,
> 4.024760e-01]
> Ionic polarization (C/m2)          sp(1)  [ 5.619937e-16,  5.619937e-16,
> -1.760570e-01]
> Tot. spin polariz.=Pion+Pel (C/m2) sp(1)  [-8.359656e-14,  1.097293e-13,
> 2.264190e-01]
>
> ---------------------------------------------------------------------------------------
> TOTAL POLARIZATION (C/m2)          both   [-8.359656e-14,  1.097293e-13,
> 2.264190e-01]
>
> =======================================================================================
>
> As one can see, there is no "Total phase" only "Tot. spin
> polariz.=Pion+Pel".
>
> I hope it will help
> Oleg
>
> ________________________________________
> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
> shahrbano rahimi <shahrbanorahimi60 at gmail.com>
> Sent: Friday, May 28, 2021 12:31
> To: wien at zeus.theochem.tuwien.ac.at
> Subject: [Wien] wrap
>
> Dear Prof. Rubel Oleg and WIEN2k users,
> I have a general question concerning Berry phase calculations.
> Would you, please, let me know that in the BerryPI package whether only
> the ionic and electronic parts of the phase are wrapped into the [-pi, pi]
> or the total phase is also wrapped into this interval. By this I mean that
> if the total phase after summing the wrapped ionic and electronic parts
> became larger than pi or smaller than -pi, whether the BerryPI package also
> wraps the total phase into the interval [-pi, pi] or leaves it to be
> located outside of the interval?
> The BerryPI version: 1.4.0 (May 25, 2018)
> The Wien2k version:18.2
> Sincerely,
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