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For GWA only: Program not complete in Src_3gw/lattice.f


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  • From: <g930102@ccit.edu.tw>
  • To: <forum@abinit.org>
  • Subject: For GWA only: Program not complete in Src_3gw/lattice.f
  • Date: Thu, 5 Sep 2002 17:38:25 +0800

For GWA only: Program not complete in Src_3gw/lattice.f

It is use to find Bravais lattice type only for fcc, not for others.
So if you try to run GWA in other lattice type, like as wurtzite,
you will get the results from CHI program as follows:
------------------------------------------------------------
Bravais lattice: fcc
a = 10.72 [au] 5.67 Angstrom
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ Wrong above

real-space lattice vectors in cartesians [au]:
3.01 -5.22 0.00
3.01 5.22 0.00
0.00 0.00 9.80

calculated reciprocal lattice vectors in cartesians [au]:
1.0426 -0.6020 0.0000
1.0426 0.6020 0.0000
0.0000 0.0000 0.6413

brillouin zone volume = 0.8049 [au]
unit cell volume = 308.17 [au]
-------------------------------------------------------------

But It doesn't matter, I think the program "lattice.f" just help for
check. You could neglect the Bravais lattice's result, but the
rest(real-space lattice vectors and reciprocal lattice vectors)
are correct.

You could check the logfile which generated by abinis(abinit).
You would confirmed the wurtzite lattice(just above case)from here.
-------------------------------------------------------------------
ingeo : takes atomic coordinates from input array xred
symspgr : the symmetry operation no. 1 is the identity
symplanes : the symmetry operation no. 2 is a tertiary c plane
symaxes : the symmetry operation no. 3 is a 6_3-axis
symplanes : the symmetry operation no. 4 is a secondary m plane
symaxes : the symmetry operation no. 5 is a 3-axis
symplanes : the symmetry operation no. 6 is a tertiary c plane
symaxes : the symmetry operation no. 7 is a 2_1-axis
symplanes : the symmetry operation no. 8 is a secondary m plane
symaxes : the symmetry operation no. 9 is a 3-axis
symplanes : the symmetry operation no. 10 is a tertiary c plane
symaxes : the symmetry operation no. 11 is a 6_3-axis
symplanes : the symmetry operation no. 12 is a secondary m plane
symspgr : spgroup= 186 P6_3 m c (=C6v^4)
getkgrid : length of smallest supercell vector (bohr)= 3.615804E+01
Simple Lattice Grid
symkpt : found identity, with number 1

Symmetries : space group P6_3 m c (#186); Bravais hP (primitive hexag.)
------------------------------------------------------------------------

Have fun with GWA in ABINIT before V3.4 !
(I am really hope that GWA module could keep separation with ABINIT.)


Lu Fu-Fa Sep/05/2002
=======================================================
Lu Fu-Fa, Doctoral Student, E-mail: g930102@ccit.edu.tw
Semiconductors Lab., Dept. of Applied Physics
Chung Cheng Institute of Technology (CCIT), TW
=======================================================




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