Hello to all,
I would like to propose to your attention an apparent inconsistency in the
matrix of the CELL_PARAMETERS section that I noticed during a relaxation of a
crystal with trigonal symmetry (ibrav=5, in attach).
These inconsistency arise writing few lines in output_tau.f90 to enable the
code to print the crystal parameters celldm() for each optimization step.
This is the output of these few lines of code with a simple explanation
...
New celldm() values
1) celldm(1) = 10.118244326 5.354344288 # new cell edge in bohr and
angstrom
2) celldm(4) = 0.647279099 # cos(alpha) solved respect to
c in tx
3) |tx| = 0.419952914 0.419952914 # value of tx as reported in
INPUT.PW and in the code
compared with the element of
the matrix at(1,1)
4) |ty| = 0.242459928 0.242459928 # value of tx as reported in
INPUT.PW and in the code
compared with the element of
the matrix at(2,1)
5) |tz| = 0.874558593 >0.911266395< # value of tx as reported in
INPUT.PW and in the code
compared with the element of
the matrix at(3,1)
6) c_tx = 0.647279099 # cos(alpha) solved respect to
c in tx - redundant with 2)
7) c_ty = 0.647279099 # cos(alpha) solved respect to
c in ty
8) c_tz = >0.745609664< # cos(alpha) solved respect to
c in tz
...
Points 5) and 8) seem to be not consistent as expected at least by me :)
Please, can someone explain where probably I'm going wrong?
Many thanks to all
m.
-------------- next part --------------
A non-text attachment was scrubbed...
Name: calcite.in
Type: application/octet-stream
Size: 1584 bytes
Desc: not available
Url :
http://www.democritos.it/pipermail/pw_forum/attachments/20101223/a6955407/attachment.obj
-------------- next part --------------
*******************************************************
Marino Vetuschi Zuccolini
zucco at dipteris.unige.it
Researcher / Geochemist
Laboratory of Geochemistry
DIPartimento per lo studio della TErra e delle sue RISorse - Universit? di
Genova
Tel. ++39 010 3538136 Fax. ++39 010 352169
Corso Europa 26, 16132 - Genova - Italy
