issues
search
orex
/
supercell
The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.
GNU General Public License v2.0
96
stars
56
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
The use of different oxidation states leads to different Coulomb energy rankings.
#68
BigBMonster
closed
2 weeks ago
3
Coulomb Energy Calculation Problem: New Structures Obtained from Substitution Doping
#67
BigBMonster
closed
2 weeks ago
4
deps update and energy file bugfix.
#66
orex
closed
3 months ago
0
how to use supercell in layered structure
#65
BigBMonster
closed
3 months ago
2
Wrong atomic site multiplicity
#64
Romaker
closed
8 months ago
2
Large enumeration and MonteCarlo scheme
#63
Asif-Iqbal-Bhatti
closed
1 year ago
3
Wrong Charge Balance input in LiMnNb Rocksalt
#62
HuuTDo
closed
1 year ago
1
ERROR: Number of total combinations is too high to work with.
#61
shivamkansara
closed
1 year ago
2
The output file is empty
#60
Duanmu37
closed
3 months ago
12
Equivalent postion tolerance
#59
ColinHF
closed
1 year ago
5
Partial occupancy groups get fixed by themselves
#58
gagarofalo
closed
2 years ago
4
New version with improved accuracy (for electrostatic calculations) and performance.
#57
orex
closed
2 years ago
0
Unhandled Exception reached the top of main: single data block expected, got 2, application will now exit
#56
Hcx99
closed
1 year ago
16
The supercell is not generating the coulomb_energy.txt file.
#55
Zul643
closed
2 years ago
1
Combining selection (-n) options possible?
#54
Charlaiz
closed
2 years ago
7
symmetry operations _space_group_symop_operation_xyz
#53
kedark19
closed
2 years ago
4
The program get stuck when dealing with surface model
#52
Satinelamp
closed
2 years ago
3
unexpected output when there are only two atoms in the unit cell
#51
Satinelamp
closed
2 years ago
3
Special quasirandom structure: example PbSnTe gives errors
#50
stanroozen
closed
2 years ago
9
How to start with supercell
#49
Fmw-sr
closed
2 years ago
6
Antisite defect calculation.
#48
Anny-tech
closed
2 years ago
1
The Coulomb energy is zero
#47
Hcx99
closed
2 years ago
3
Choice of atoms when maintaining charge
#46
maa190
closed
2 years ago
1
Problem to initiate the supercell calculation for a Garnet structure
#45
Jackkan2021
closed
2 years ago
4
Minor: Fix symmetry search, update gemmi and xxHash
#44
orex
closed
2 years ago
0
Please tag releases
#43
merkys
closed
2 years ago
4
Fixing occupancies
#42
maa190
closed
2 years ago
2
mixing the element by setting -s 1x1x1
#41
bbuenim
closed
2 years ago
6
Tutorial changed. v2.0 updated. Problem solving section.
#40
orex
closed
3 years ago
0
Fail to generate supercell model by SUPERCELL
#39
cugmsn
closed
3 years ago
2
Fix issue #37
#38
orex
closed
3 years ago
0
Bug with Te-metal structure
#37
sylviancadars
closed
3 years ago
3
Version 2 init
#36
orex
closed
3 years ago
0
issue with large number combination
#35
SUN123RAY
closed
4 years ago
3
Can't open the program
#34
quark-wang
closed
4 years ago
2
Nan Oxidation State + High Displacement Disordering
#33
lauren-walters
closed
3 years ago
7
Example-PbSnTe-SQS stops without any error
#32
redmack
closed
4 years ago
6
Add support for different versions and installations of OpenBabel.
#31
orex
closed
3 years ago
0
the coulomb_energy for all stucture is zero.
#30
Caixinzhang-hnu
closed
4 years ago
3
Comparison to icet code
#29
blokhin
closed
4 years ago
1
Occupancy of 0.000 treated as 1.000
#28
Gitdowski
closed
4 years ago
1
Question about Coulomb Energy Calculation
#27
Gitdowski
closed
4 years ago
2
Fe Supercell issues
#26
debbieLT
closed
5 years ago
4
Error with non-integer oxidation state
#25
JacobDing
closed
5 years ago
3
ERROR output in example Ca2Al2SiO7
#24
hlyang1992
closed
5 years ago
2
Perf improve
#23
orex
closed
5 years ago
0
Ob compile fix
#22
orex
closed
5 years ago
0
A problem in calculating the coulomb energy
#21
Jackeyha
closed
5 years ago
4
CI imporved. Windows crosscompile.
#20
orex
closed
5 years ago
0
travis.yml for windows
#19
orex
closed
5 years ago
0
Next