User contributions for Cbh31
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29 March 2019
- 17:2717:27, 29 March 2019 diff hist −700 QCMagic →Step 4: Constructing the symmetry operation instruction file
- 17:0917:09, 29 March 2019 diff hist +152 QCMagic →Step 4: Constructing the symmetry operation instruction file
- 17:0517:05, 29 March 2019 diff hist +233 QCMagic →Step 4: Constructing the symmetry operation instruction file
- 17:0317:03, 29 March 2019 diff hist +510 QCMagic →Step 4: Constructing the symmetry operation instruction file
- 16:5516:55, 29 March 2019 diff hist +572 QCMagic →Step 4: Constructing the symmetry operation instruction file
- 16:4916:49, 29 March 2019 diff hist +425 QCMagic →Step 4: Constructing the symmetry operation instruction file
- 16:4016:40, 29 March 2019 diff hist +799 QCMagic →Step 7: transformed.instruction file
- 13:5813:58, 29 March 2019 diff hist −1,324 QCMagic →Step 3: Determining the point group and identifying all symmetry elements of the system
- 13:5713:57, 29 March 2019 diff hist −1 QCMagic →Step 3: Determining the point group and identifying all symmetry elements of the system
- 13:5613:56, 29 March 2019 diff hist +46 QCMagic →Step 3: Determining the point group and identifying all symmetry elements of the system
- 13:5413:54, 29 March 2019 diff hist +117 QCMagic →Step 3: Determining the point group and identifying all symmetry elements of the system
- 13:5113:51, 29 March 2019 diff hist +3 QCMagic →Step 3: Determining the point group and identifying all symmetry elements of the system
- 13:5113:51, 29 March 2019 diff hist +113 QCMagic →Step 3: Determining the point group and identifying all symmetry elements of the system
- 13:4613:46, 29 March 2019 diff hist +362 QCMagic →Step 3: Determining the point group and identifying all symmetry elements of the system
- 12:3812:38, 29 March 2019 diff hist +149 QCMagic →Step 3: Determining the point group and identifying all symmetry elements of the system
- 12:3612:36, 29 March 2019 diff hist +189 QCMagic →Step 3: Determining the point group and identifying all symmetry elements of the system
- 12:3412:34, 29 March 2019 diff hist +315 QCMagic →Step 3: Determining the point group and identifying all symmetry elements of the system
- 12:2712:27, 29 March 2019 diff hist +4 QCMagic →Step 3: Determining the point group and identifying all symmetry elements of the system
- 12:2512:25, 29 March 2019 diff hist +1,344 QCMagic →Step 3: Determining the point group and identifying all symmetry elements of the system
- 12:1112:11, 29 March 2019 diff hist +917 QCMagic →Step 3: Determining the point group and identifying all symmetry elements of the system
- 10:2310:23, 29 March 2019 diff hist +65 QCMagic →Step 1: Generating multiple SCF solutions using metadynamics
28 March 2019
- 12:1612:16, 28 March 2019 diff hist +652 QCMagic →Step 6: rungeneralisedTransformQCMinima.py
- 11:0611:06, 28 March 2019 diff hist +2 QCMagic →Step 2c (optional): Separating output files into different directories
- 11:0511:05, 28 March 2019 diff hist +73 QCMagic No edit summary
27 March 2019
- 19:1419:14, 27 March 2019 diff hist +2 QCMagic →Step 2c (optional): Separating output files into different directories
- 19:1319:13, 27 March 2019 diff hist +11 QCMagic →Step 2c: Separating output files into different directories
- 19:0119:01, 27 March 2019 diff hist +16 QCMagic →Step 2c: Separating output files into different directories
- 18:5918:59, 27 March 2019 diff hist +2 QCMagic →Step 2c: Separating output files into different directories
- 18:5918:59, 27 March 2019 diff hist −633 QCMagic →Step 2c: Separating output files into different directories
- 18:5418:54, 27 March 2019 diff hist +455 QCMagic →Step 5: rearrangesol.py
- 18:4318:43, 27 March 2019 diff hist +9 QCMagic →Step 2a (optional): Extracting SCF minima from the output file
- 18:2618:26, 27 March 2019 diff hist +286 QCMagic →Step 2b (optional): Reconverging into each solution separately
- 18:1318:13, 27 March 2019 diff hist −48 QCMagic →Step 2b (optional): Reconverging into each solution separately
- 13:5913:59, 27 March 2019 diff hist +1 QCMagic →Step 1: Generating multiple SCF solutions using metadynamics
- 13:5813:58, 27 March 2019 diff hist +537 QCMagic →Step 1: Generating multiple SCF solutions using metadynamics
- 13:5413:54, 27 March 2019 diff hist 0 QCMagic →Step 1: Generating multiple SCF solutions using metadynamics
- 13:3713:37, 27 March 2019 diff hist +145 QCMagic →Step 2b: Reconverging into each solution separately
- 12:4912:49, 27 March 2019 diff hist +26 QCMagic →Step 4: runqcSDExtract.py
- 12:4812:48, 27 March 2019 diff hist +1 QCMagic →Step 2 (optional): Extracting SCF minima from the output file
- 12:4712:47, 27 March 2019 diff hist −541 QCMagic →Step 2 (optional): Extracting SCF minima from the output file
- 12:4212:42, 27 March 2019 diff hist +27 QCMagic →Step 2 (optional): Extracting SCF minima from the output file
- 12:2712:27, 27 March 2019 diff hist −55 QCMagic →Step 3: Mapping the "Old min" to the "New sol"
- 12:2212:22, 27 March 2019 diff hist +4 QCMagic →SymmetryTools
- 12:1512:15, 27 March 2019 diff hist −1,301 QCMagic →Step 2 (optional): Extracting SCF minima from the output file
- 12:0512:05, 27 March 2019 diff hist +438 QCMagic →Step 2 (optional): Extracting SCF minima from the output file
- 10:2810:28, 27 March 2019 diff hist +119 QCMagic →Step 2 (optional): Extracting SCF minima from the output file
- 10:2010:20, 27 March 2019 diff hist +89 QCMagic →Step 2: Extracting SCF minima
- 10:1810:18, 27 March 2019 diff hist +132 QCMagic →Step 1: Generating multiple SCF solutions using metadynamics
- 10:1610:16, 27 March 2019 diff hist +4 QCMagic →Step 2: runscanSurface.py
- 10:1410:14, 27 March 2019 diff hist −6 QCMagic →SymmetryTools