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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
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deps update and energy file bugfix.
#66
orex
closed
1 month ago
0
how to use supercell in layered structure
#65
BigBMonster
closed
1 month ago
2
Wrong atomic site multiplicity
#64
Romaker
closed
6 months ago
2
Large enumeration and MonteCarlo scheme
#63
Asif-Iqbal-Bhatti
closed
11 months ago
3
Wrong Charge Balance input in LiMnNb Rocksalt
#62
HuuTDo
closed
11 months ago
1
ERROR: Number of total combinations is too high to work with.
#61
shivamkansara
closed
11 months ago
2
The output file is empty
#60
Duanmu37
closed
1 month ago
12
Equivalent postion tolerance
#59
ColinHF
closed
1 year ago
5
Partial occupancy groups get fixed by themselves
#58
gagarofalo
closed
1 year ago
4
New version with improved accuracy (for electrostatic calculations) and performance.
#57
orex
closed
1 year 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
1 year ago
1
Combining selection (-n) options possible?
#54
Charlaiz
closed
1 year 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
1 year ago
3
unexpected output when there are only two atoms in the unit cell
#51
Satinelamp
closed
1 year 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
1 year 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
3 years ago
3
Can't open the program
#34
quark-wang
closed
3 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
4 years ago
4
Error with non-integer oxidation state
#25
JacobDing
closed
4 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
"Total oxidation state (cif): nan" & "Error:Group has no unique connection"
#18
PheLiBoP
closed
5 years ago
3
An error about the occupancy
#17
Jiang-Lu-CAS
closed
5 years ago
5
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