
     Notes written by DRHamann, related to the
     computation of the piezoelectric tensor.

     Later, these notes will be placed inside a help file.

     Copyright (C) 2004-2009 ABINIT group (DRH)
     This file is distributed under the terms of the
     GNU General Public License, see ~abinit/COPYING
     or http://www.gnu.org/copyleft/gpl.txt .
     For the initials of contributors, see ~abinit/doc/developers/contributors.txt .

     ========================================

11/4/03

Modifications by D. R. Hamann to add calculations of the rigid-ion
piezoelectric tensor to the existing response function calculations
for the strain perturbation.

This tensor is computed by setting rfeld = 3 and rfstrs = 1, 2, or 3.
The d/dk wave functions should be available from a preceding calculation.
Note that even if only a limited number of piezoelectric tensor terms are
wanted (as determined by rfstrs and idir in this calculation) it is
necessary to set idir = 1 1 1 in the d/dk calculation for most structures.
The only obvious exception to this requirement is cases in which the
primitive lattice vectors are all aligned with the cartesian axes.
The code will omit terms in the output piezoelectric tensor for which
the available d/dk set is incomplete.

The full (relaxed-ion) piezoelectric tensor is obtained by adding the
contribution from internal strains weighted by Born effective charges.
This requires combining force-constant matrix, internal strain coupling
parameter, and Born effective charge information from the DDB files,
and should be automated in anaddb.  The effective charges are calculated
when rfeld = 2, and thus are obtained simultaneously with the rigid-ion
piezoelectric tensor.

Note that the piezoelectric terms in the 2nd-order matrix output (as
well as DDB) correspond to derivatives of the Berry phase for the
reciprocal lattice direction conjugate to the leading idir index
with respect to the strain components, and thus do not have the
expected dimensions (bohr).  Also note that the response function
piezoelectric tensor is the "proper" piezoelectric tensor, while
numerical differentiation of the ground-state polarization yields
the "improper" tensor (see D. Vanderbilt, J. Phys. Chem. Solids 61,
147 (2000)).

Note further that comparisons of the response-function piezoelectric
tensor results with finite-difference ground-state polarization
calculations are not straightforward.  The README notes for
Test_v4#65 and 66 discuss the relevant issues in more detail.


Rigid-ion piezoelectric tensor test             11/04/03

AlP with randomly distorted zincblende structure:

 rprim -0.007  0.548  0.473
        0.468  0.038  0.512
        0.481  0.514 -0.032

  xred  0.0000 0.0000 0.0000
        0.2715 0.2465 0.2540

Finite-difference d/dk used for response-function calculation.
"Improper" to "Proper" corrections applied to numerical derivatives.
"idir" below refers to cartesian coordinates. "istr" = (1,...,6) is
a strain index.

   i    i   i    i    response         i   i    numerical         delta
   d    p   d    p    function         d   s    derivative
   i    e   i    e    piezoelectric    i   t    of
   r    r   r    r    tensor           r   r    polarization
        t        t

   1    4   1    5    0.0003662414     1   1    3.66241383E-04   -1.7000e-11
   1    4   2    5   -0.0015088664     1   2   -1.50886638E-03    2.0000e-11
   1    4   3    5    0.0019905373     1   3    1.99053730E-03    0.0000e+00
   1    4   1    6   -0.0121920868     1   4   -1.21920868E-02    0.0000e+00
   1    4   2    6   -0.0005417539     1   5   -5.41753867E-04    3.3000e-11
   1    4   3    6   -0.0001328516     1   6   -1.32851555E-04    4.5000e-11

   2    4   1    5    0.0012894250     2   1    1.28942506E-03    6.0000e-11
   2    4   2    5   -0.0015381276     2   2   -1.53812756E-03    4.0000e-11
   2    4   3    5    0.0003834910     2   3    3.83491031E-04    3.1000e-11
   2    4   1    6   -0.0005521035     2   4   -5.52103529E-04   -2.9000e-11
   2    4   2    6   -0.0115938482     2   5   -1.15938481E-02    1.0000e-10
   2    4   3    6   -0.0016492703     2   6   -1.64927028E-03    2.0000e-11

   3    4   1    5    0.0003691675     3   1    3.69167513E-04    1.3000e-11
   3    4   2    5    0.0002598317     3   2    2.59831666E-04   -3.4000e-11
   3    4   3    5   -0.0007158592     3   3   -7.15859169E-04    3.1000e-11
   3    4   1    6   -0.0009563458     3   4   -9.56345781E-04    1.9000e-11
   3    4   2    6    0.0016306286     3   5    1.63062861E-03    1.0000e-11
   3    4   3    6   -0.0116492025     3   6   -1.16492026E-02   -1.0000e-10


Finite-difference d/dk versus analytic d/dk piezoelectric tensor
comparison:

        ngkpt = 4 4 4 (above)   7.82E-4 rms difference
        ngkpt = 8 8 8           1.01E-4 rms difference




