Dear All,
I tried to modify the source code of cif2qe.sh, also cleaning the code a
little bit...
At my first attempt apparently the code now is working better and print the
correct number of atoms.
I would greatly appreciate if anyone will test it with some cif files.
Merry Chrstmas and Happy New
Dear Andrea,
Thanks alot for your great explanation.
With my best wishes,
Mutlu.
--Dr. Mutlu ÇOLAKOĞULLARITrakya
Universitesi Fen FakultesiFizik Bolumu22030 Merkez-EDİRNE
> Dear Carlo, Andrea and Paolo;
> The taking responds and advices from people
On Thu, 2014-12-18 at 19:29 +, Mutlu COLAKOGULLARI wrote:
> Dear Carlo, Andrea and Paolo;
> The taking responds and advices from people who has experienced makes
> me happy.
> As Paolo and Carlo also said, cif2qe.sh is not working properly, (at
> least for this case). Therefore,
Dear Carlo, Andrea and Paolo;
The taking responds and advices from people who has experienced makes
me happy.
As Paolo and Carlo also said, cif2qe.sh is not working properly, (at
least for this case). Therefore, I used the other codes for double cross check:
pymatgen and
Very probably cif2qe.sh is not working properly.
It generates all the atoms by applying the symmetry found and later try to
remove the equivalent atoms.
Probably some atoms are not properly removed.
The software is give "as it is".
Carlo
2014-12-17 16:11 GMT+01:00 Paolo Giannozzi
On Wed, 2014-12-17 at 15:07 +0100, Carlo Nervi wrote:
> Hi,
> the cif2qe.sh -i command gave to me:
there is something I don't understand here. The cif file contains
a line "_cell_formula_units_Z 16" which means I think that there
are 16*(GaSe2Tl) = 64 atoms in the unit cell. This is consistent
You cannot obtain 8 symmetry operations for a monoclinic system.
C_2h is the correct point group for a system with space group C2/c.
Actually the last four symmetry equivalent positions are due to the
translations of the base centered monoclinic Bravais lattice. Using
ibrav=-13 it is not necessary
Hi,
the cif2qe.sh -i command gave to me:
! Generated by using cif2qe Version 1.0 - Date: Wed Dec 17 16:05:24 CET 2014
! _symmetry_space_group_name_H-M =
! _symmetry_Int_Tables_number = 15
! _symmetry_cell_setting =
! a=10.779 b=10.776 c=15.663 alpha=90 beta=99.993 gamma=90
! Found by
