orex/supercell

Issues

• The use of different oxidation states leads to different Coulomb energy rankings.

  #68 opened 2 months ago by BigBMonster
  3

• Coulomb Energy Calculation Problem: New Structures Obtained from Substitution Doping

  #67 opened 2 months ago by BigBMonster
  4

• how to use supercell in layered structure

  #65 opened 5 months ago by BigBMonster
  2

• The output file is empty

  #60 opened 5 months ago by Duanmu37
  12

• Wrong atomic site multiplicity

  #64 opened 10 months ago by Romaker
  2

• ERROR: Number of total combinations is too high to work with.

  #61 opened a year ago by shivamkansara
  2

• Wrong Charge Balance input in LiMnNb Rocksalt

  #62 opened a year ago by HuuTDo
  1

• Large enumeration and MonteCarlo scheme

  #63 opened a year ago by Asif-Iqbal-Bhatti
  3

• Unhandled Exception reached the top of main: single data block expected, got 2, application will now exit

  #56 opened 2 years ago by Hcx99
  16

• Equivalent postion tolerance

  #59 opened 2 years ago by ColinHF
  5

• Partial occupancy groups get fixed by themselves

  #58 opened 2 years ago by gagarofalo
  4

• Problem to initiate the supercell calculation for a Garnet structure

  #45 opened 2 years ago by Jackkan2021
  4

• Combining selection (-n) options possible?

  #54 opened 2 years ago by Charlaiz
  7

• unexpected output when there are only two atoms in the unit cell

  #51 opened 2 years ago by Satinelamp
  3

• The program get stuck when dealing with surface model

  #52 opened 2 years ago by Satinelamp
  3

• The supercell is not generating the coulomb_energy.txt file.

  #55 opened 2 years ago by Zul643
  1

• symmetry operations _space_group_symop_operation_xyz

  #53 opened 2 years ago by kedark19
  4

• How to start with supercell

  #49 opened 2 years ago by Fmw-sr
  6

• Special quasirandom structure: example PbSnTe gives errors

  #50 opened 3 years ago by stanroozen
  9

• Antisite defect calculation.

  #48 opened 3 years ago by Anny-tech
  1

• The Coulomb energy is zero

  #47 opened 3 years ago by Hcx99
  3

• Choice of atoms when maintaining charge

  #46 opened 3 years ago by maa190
  1

• Please tag releases

  #43 opened 3 years ago by merkys
  4

• mixing the element by setting -s 1x1x1

  #41 opened 3 years ago by bbuenim
  6

• Fixing occupancies

  #42 opened 3 years ago by maa190
  2

• Fail to generate supercell model by SUPERCELL

  #39 opened 3 years ago by cugmsn
  2

• Bug with Te-metal structure

  #37 opened 4 years ago by sylviancadars
  3

• Nan Oxidation State + High Displacement Disordering

  #33 opened 4 years ago by lauren-walters
  7

• issue with large number combination

  #35 opened 4 years ago by SUN123RAY
  3

• Can't open the program

  #34 opened 4 years ago by quark-wang
  2

• Example-PbSnTe-SQS stops without any error

  #32 opened 4 years ago by redmack
  6

• the coulomb_energy for all stucture is zero.

  #30 opened 5 years ago by Caixinzhang-hnu
  3

• Comparison to icet code

  #29 opened 5 years ago by blokhin
  1

• Occupancy of 0.000 treated as 1.000

  #28 opened 5 years ago by Gitdowski
  1

• Question about Coulomb Energy Calculation

  #27 opened 5 years ago by Gitdowski
  2

• Fe Supercell issues

  #26 opened 5 years ago by debbieLT
  4

• Error with non-integer oxidation state

  #25 opened 5 years ago by JacobDing
  3

• ERROR output in example Ca2Al2SiO7

  #24 opened 5 years ago by hlyang1992
  2

• A problem in calculating the coulomb energy

  #21 opened 6 years ago by Jackeyha
  4

• "Total oxidation state (cif): nan" & "Error:Group has no unique connection"

  #18 opened 6 years ago by PheLiBoP
  3

• An error about the occupancy

  #17 opened 6 years ago by Jiang-Lu-CAS
  5

• An error in repeating the example of "ice-Ih-adv"

  #16 opened 6 years ago by Jiang-Lu-CAS
  4

• A problem in calculating the coulomb energy

  #15 opened 6 years ago by Jiang-Lu-CAS
  0

• supercell does not read cif file correctly

  #7 opened 6 years ago by sprock
  28

• installation problem

  #13 opened 6 years ago by zichangyibeizi
  12

• Taking too long time for 1961256 no of total combinations

  #12 opened 6 years ago by dwaipayanroni
  8

• Consider relicensing to MIT/BSD

  #11 opened 7 years ago by afonari
  2

• Internal representation of structures and programmatic usage (Python)

  #10 opened 7 years ago by blokhin
  1

• Build fails with the recent Open Babel 2.4.1

  #9 opened 7 years ago by blokhin
  3

• bug: changing the angles in cif file results in wrong number of atomic sites

  #8 opened 7 years ago by Gitdowski
  3