Comments (4)
Hi there,
I can't reproduce the error. You cannot just specify voronoi_data as site properties because there are only some properties allowed. But otherwise, I can't reproduce the error. Can you give me the exact forms of the variables voronoi_lattice, s and c? For example, the following works just fine:
Structure(Lattice.cubic(3), ["Fe"], [[0,0,0]], coords_are_cartesian=True)
from pymatgen.
May be what I am doing is wrong. In that case, let me know where I am wrong.
I am attaching the python script and the input data files.
Thanks,
Bharat
On 5/16/13 4:29 PM, Shyue Ping Ong wrote:
Hi there,
I can't reproduce the error. You cannot just specify voronoi_data as
site properties because there are only some properties allowed. But
otherwise, I can't reproduce the error. Can you give me the exact
forms of the variables voronoi_lattice, s and c? For example, the
following works just fine:Structure(Lattice.cubic(3), ["Fe"], [[0,0,0]], coords_are_cartesian=True)
—
Reply to this email directly or view it on GitHub
#24 (comment).4.2120 4.2120 4.2120
90.00 90.00 90.00 SPGR = 1 P 1 OPT = 1
8 0
0 Mg4 O4
1 Mg 0.0000 0.0000 0.0000 0 0 0 0 0 0 0 0 0.00
2 Mg 0.5000 0.5000 0.0000 0 0 0 0 0 0 0 0 0.00
3 Mg 0.5000 0.0000 0.5000 0 0 0 0 0 0 0 0 0.00
4 Mg 0.0000 0.5000 0.5000 0 0 0 0 0 0 0 0 0.00
5 O 0.5000 0.0000 0.0000 0 0 0 0 0 0 0 0 0.00
6 O 0.0000 0.5000 0.0000 0 0 0 0 0 0 0 0 0.00
7 O 0.0000 0.0000 0.5000 0 0 0 0 0 0 0 0 0.00
8 O 0.5000 0.5000 0.5000 0 0 0 0 0 0 0 0 0.00
from pymatgen.
Hi Bharat,
I don't see an input file. Maybe you can email them directly to me at [email protected]?
Regards,
Shyue Ping
On Thursday, May 16, 2013 at 7:45 PM, mbkumar wrote:
May be what I am doing is wrong. In that case, let me know where I am wrong.
I am attaching the python script and the input data files.Thanks,
BharatOn 5/16/13 4:29 PM, Shyue Ping Ong wrote:
Hi there,
I can't reproduce the error. You cannot just specify voronoi_data as
site properties because there are only some properties allowed. But
otherwise, I can't reproduce the error. Can you give me the exact
forms of the variables voronoi_lattice, s and c? For example, the
following works just fine:Structure(Lattice.cubic(3), ["Fe"], [[0,0,0]], coords_are_cartesian=True)
—
Reply to this email directly or view it on GitHub
#24 (comment).4.2120 4.2120 4.2120
90.00 90.00 90.00 SPGR = 1 P 1 OPT = 1
8 0
0 Mg4 O4
1 Mg 0.0000 0.0000 0.0000 0 0 0 0 0 0 0 0 0.00
2 Mg 0.5000 0.5000 0.0000 0 0 0 0 0 0 0 0 0.00
3 Mg 0.5000 0.0000 0.5000 0 0 0 0 0 0 0 0 0.00
4 Mg 0.0000 0.5000 0.5000 0 0 0 0 0 0 0 0 0.00
5 O 0.5000 0.0000 0.0000 0 0 0 0 0 0 0 0 0.00
6 O 0.0000 0.5000 0.0000 0 0 0 0 0 0 0 0 0.00
7 O 0.0000 0.0000 0.5000 0 0 0 0 0 0 0 0 0.00
8 O 0.5000 0.5000 0.5000 0 0 0 0 0 0 0 0 0.00—
Reply to this email directly or view it on GitHub (#24 (comment)).
from pymatgen.
I'll send them tomorrow morning.
Bharat
On Thu, 16 May 2013 18:56:18 -0500, Shyue Ping Ong
[email protected] wrote:
Hi Bharat,
I don't see an input file. Maybe you can email them directly to me at
[email protected]?Regards,
Shyue PingOn Thursday, May 16, 2013 at 7:45 PM, mbkumar wrote:
May be what I am doing is wrong. In that case, let me know where I am
wrong.
I am attaching the python script and the input data files.Thanks,
BharatOn 5/16/13 4:29 PM, Shyue Ping Ong wrote:
Hi there,
I can't reproduce the error. You cannot just specify voronoi_data as
site properties because there are only some properties allowed. But
otherwise, I can't reproduce the error. Can you give me the exact
forms of the variables voronoi_lattice, s and c? For example, the
following works just fine:Structure(Lattice.cubic(3), ["Fe"], [[0,0,0]],
coords_are_cartesian=True)—
Reply to this email directly or view it on GitHub4.2120 4.2120 4.2120
90.00 90.00 90.00 SPGR = 1 P 1 OPT = 1
8 0
0 Mg4 O4
1 Mg 0.0000 0.0000 0.0000 0 0 0 0 0 0 0 0 0.00
2 Mg 0.5000 0.5000 0.0000 0 0 0 0 0 0 0 0 0.00
3 Mg 0.5000 0.0000 0.5000 0 0 0 0 0 0 0 0 0.00
4 Mg 0.0000 0.5000 0.5000 0 0 0 0 0 0 0 0 0.00
5 O 0.5000 0.0000 0.0000 0 0 0 0 0 0 0 0 0.00
6 O 0.0000 0.5000 0.0000 0 0 0 0 0 0 0 0 0.00
7 O 0.0000 0.0000 0.5000 0 0 0 0 0 0 0 0 0.00
8 O 0.5000 0.5000 0.5000 0 0 0 0 0 0 0 0 0.00—
Reply to this email directly or view it on GitHub
(#24 (comment)).
Reply to this email directly or view it on GitHub:
#24 (comment)
from pymatgen.
Related Issues (20)
- [Dev] Some methods do not have proper types or names HOT 2
- ChemEnv unable to identify the neighboring environments HOT 5
- Default settings of `Structure.relax()` fails to synchronize tensor locations (CPU/GPU) on GPU-enabled environments HOT 1
- Unexpected Tokenizing error when using `parse_lammps_dumps`
- The inconsistent results when finding the transformatoin matrix between two space groups using StructureMatcher and Bilbao Crystallographic Server IDENTIFY GROUP. HOT 5
- Duplicate atom generated with Structure.from_spacegroup
- KPOINTS_OPT based one-shot calculation input files generation and the corresponding post-processing. HOT 3
- ValueError:dictionary update sequence element #0 has length 1; 2 is required HOT 2
- create a hcp mg grain boundary mgΣ7[0001](0001) too many values to unpack (expected 3) HOT 2
- Spacegroup P212121 does not give a valid pointgroup
- New pymatgen version HOT 10
- Numerical instability in lattice matrix operations : get_slabs / StructureMatcher / _cart_dists
- `typing_extension` imported at run time causing ImportError HOT 4
- OptimadeRester HOT 14
- Overlayed subplots from `BSPlotterProjected.get_projected_plots_dots()` and `get_projected_plots_dots_patom_pmorb()` HOT 1
- `atom_site_label` in CIF file are not unique HOT 10
- CrystalNN gives incorrect result for simple aromatic ring HOT 13
- ChemEnv unable to identify the environments of supercell HOT 7
- Atom labels in CIF file are silently rewritten by CifWriter HOT 6
- Collect possible issues might come with Python 3.12
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