User contributions for Csheldon

09:4209:42, 13 March 2025 diff hist 0‎ Construction:NUCIND ‎No edit summary current
09:4209:42, 13 March 2025 diff hist +83‎ Construction:NUCIND ‎No edit summary
09:2109:21, 13 March 2025 diff hist +8‎ Construction:NUCIND ‎No edit summary
09:0809:08, 13 March 2025 diff hist +7‎ LCHIMAG ‎No edit summary current
09:0509:05, 13 March 2025 diff hist +31‎ Construction:NUCIND ‎No edit summary
09:0509:05, 13 March 2025 diff hist +341‎ Template:Cite ‎No edit summary current
09:0109:01, 13 March 2025 diff hist +64‎ Construction:NUCIND ‎No edit summary
09:0009:00, 13 March 2025 diff hist +666‎ Template:Cite ‎No edit summary
08:5108:51, 13 March 2025 diff hist +32‎ Construction:NUCIND ‎ →‎POSNICS
08:5008:50, 13 March 2025 diff hist 0‎ Construction:POSNICS ‎No edit summary current
08:5008:50, 13 March 2025 diff hist 0‎ Construction:NUCIND ‎No edit summary
08:4908:49, 13 March 2025 diff hist 0‎ Construction:NICS ‎No edit summary current
08:4908:49, 13 March 2025 diff hist 0‎ LCHIMAG ‎No edit summary
08:4508:45, 13 March 2025 diff hist +9‎ Construction:NUCIND ‎ →‎POSNICS
08:4308:43, 13 March 2025 diff hist +35‎ Construction:NUCIND ‎ →‎POSNICS
08:4208:42, 13 March 2025 diff hist +4‎ Construction:POSNICS ‎No edit summary
08:4208:42, 13 March 2025 diff hist +4‎ Construction:NICS ‎No edit summary
08:4108:41, 13 March 2025 diff hist 0‎ Construction:NUCIND ‎No edit summary
08:4008:40, 13 March 2025 diff hist +16‎ Construction:NUCIND ‎No edit summary
08:3908:39, 13 March 2025 diff hist +22‎ Construction:NUCIND ‎No edit summary
08:3808:38, 13 March 2025 diff hist +9‎ Construction:Potcar.h5 ‎No edit summary current
08:3708:37, 13 March 2025 diff hist +320‎ Construction:NUCIND ‎No edit summary

17:1817:18, 12 March 2025 diff hist +1‎ Construction:LNICSALL ‎No edit summary current
17:1817:18, 12 March 2025 diff hist +140‎ Construction:LNICSALL ‎No edit summary
17:1317:13, 12 March 2025 diff hist +331‎ Construction:NUCIND ‎No edit summary
17:1117:11, 12 March 2025 diff hist +18‎ Construction:LNICSALL ‎No edit summary
17:1117:11, 12 March 2025 diff hist +18‎ Construction:LPOSNICS ‎No edit summary current
17:1017:10, 12 March 2025 diff hist +373‎ N Construction:LNICSALL ‎ Created page with "{{TAGDEF|LNICSALL|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: {{TAG|LNICSALL}}=.TRUE. ensures that the FFT grid {{TAG|NGX}} x {{TAG|NGY}} x {{TAG|NGZ}} is used to calculated the NICS. These chemical shieldings will be printed to {{FILE|NICS}}. == Related tags and articles == {{FILE|LCHIMAG}}, {{TAG|NUCIND}}, {{TAG|NICS}} "
17:0717:07, 12 March 2025 diff hist +78‎ Construction:LPOSNICS ‎No edit summary
17:0217:02, 12 March 2025 diff hist −18‎ Construction:POSNICS ‎No edit summary
17:0217:02, 12 March 2025 diff hist −18‎ Construction:NICS ‎No edit summary
17:0217:02, 12 March 2025 diff hist −1‎ Construction:NICS ‎No edit summary
17:0117:01, 12 March 2025 diff hist +325‎ N Construction:LPOSNICS ‎ Created page with "{{TAGDEF|LPOSNICS|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: {{TAG|LPOSNICS}}=.TRUE. enforces that the positions defined in {{FILE|POSNICS}} will be read and the NICS calculated at them. ---- == Related tags and articles == {{FILE|LCHIMAG}}, {{TAG|NUCIND}}, {{TAG|POSNICS}} "
16:5416:54, 12 March 2025 diff hist +768‎ N Construction:POSNICS ‎ Created page with "{{not released}} The {{FILE|POSNICS}} file is an input file that defines the positions to calculate the NMR nuclear-independent chemical shift (NICS). If it is present in the directory running the job, it will be used by default, though it can be made explicit using {{TAGO|LPOSNICS|True}}. The first line defines the number of NICS positions, followed by the positions of the NICS in direct coordinates, i.e., as fractions of the lattice parameters <math>{\vec a}_1, {\vec..."
16:4716:47, 12 March 2025 diff hist +293‎ Template:Cite ‎No edit summary
16:4616:46, 12 March 2025 diff hist +2‎ Construction:NUCIND ‎No edit summary
16:4616:46, 12 March 2025 diff hist +204‎ Construction:NUCIND ‎No edit summary
16:4416:44, 12 March 2025 diff hist +50‎ Construction:NUCIND ‎No edit summary
16:4016:40, 12 March 2025 diff hist +18‎ Construction:NUCIND ‎No edit summary
16:3916:39, 12 March 2025 diff hist −11,287‎ Construction:NICS ‎ Replaced content with "{{not released}} The {{FILE|NICS}} file contains the NMR nuclear-independent chemical shift (NICS) in ppm. It is written if {{TAG|NUCIND}} = .TRUE. is set. The format is the same as {{FILE|CHGCAR}} with a header to define the grid and then 9 blocks that correspond to the indices of the chemical shielding tensor <math>\sigma_{ij}</math>: <math>\sigma_{xx}</math>, <math>\sigma_{xy}</math>, <math>\sigma_{xz}</math>, <math>\sigma_{yx}</math>, <math>\sigma_{yy}</math>, <..." Tag: Replaced
16:3816:38, 12 March 2025 diff hist −1‎ Construction:NUCIND ‎No edit summary
16:3716:37, 12 March 2025 diff hist +3,580‎ N Construction:NUCIND ‎ Created page with "{{DISPLAYTITLE:NUCIND}} {{TAGDEF|NUCIND|.TRUE. {{!}} .FALSE. | .FALSE. }} Description: Allows the nuclear-independent chemical shielding (NICS) to be calculated. ---- {{not released}} In conjunction with {{TAGO|LCHIMAG|True}}, {{TAG|NUCIND}} calculates the chemical shielding tensor <math>\sigma_{ij}</math> at positions off-nucleus, hence nuclear-independent chemical shielding (NICS). When {{TAGO|NUCIND|True}}, by default these are calculated on the FFT grid {{TAG|NGX..."
16:0016:00, 12 March 2025 diff hist +71‎ Construction:NICS ‎No edit summary
15:5915:59, 12 March 2025 diff hist +18‎ Construction:NICS ‎No edit summary
15:5815:58, 12 March 2025 diff hist +687‎ Construction:NICS ‎No edit summary

11:0211:02, 11 March 2025 diff hist −3‎ LCHIMAG ‎ →‎Chemical shielding
11:0211:02, 11 March 2025 diff hist +1,859‎ LCHIMAG ‎ →‎Chemical shielding

10:3410:34, 10 March 2025 diff hist −84‎ LCHIMAG ‎ →‎Chemical shielding
09:3409:34, 10 March 2025 diff hist +1‎ Category:NMR ‎ →‎Quadrupolar nuclei - electric field gradient Tag: Visual edit
09:3309:33, 10 March 2025 diff hist +104‎ Category:NMR ‎No edit summary

13 March 2025

12 March 2025

11 March 2025

10 March 2025