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12:52, 28 May 2025 Csheldon talk contribs uploaded a new version of File:Poscar.png
10:34, 28 May 2025 Csheldon talk contribs uploaded a new version of File:Poscar.png
10:32, 28 May 2025 Csheldon talk contribs uploaded a new version of File:Poscar.png
10:27, 28 May 2025 Csheldon talk contribs created page File:Poscar.png (Labelled POSCAR file with full description)
10:27, 28 May 2025 Csheldon talk contribs uploaded File:Poscar.png (Labelled POSCAR file with full description)
14:20, 27 May 2025 Csheldon talk contribs moved page Construction:ISEARCH to ISEARCH
14:17, 27 May 2025 Csheldon talk contribs created page Construction:ISEARCH (Created page with "{{TAGDEF|ISEARCH|0 {{!}} 1|0}} Description: {{TAG|ISEARCH}} controls the line search algorithm used during the direct minimization of the electronic structure (when {{TAG|ALGO}} = A). ---- *{{TAG|ISEARCH}} = 0: Legacy line search algorithm. *{{TAG|ISEARCH}} = 1: Improved line search algorithm. The line search determines the optimal step size along the conjugate gradient search direction. <code>{{TAGO|ISEARCH}} = 0</code> performs incremental steps along the search dire...")
15:31, 26 May 2025 Csheldon talk contribs moved page Calculating the hyperfine coupling constant to Calculating the hyperfine-coupling constant
13:27, 13 May 2025 Csheldon talk contribs uploaded a new version of File:Paw.png
09:52, 13 May 2025 Csheldon talk contribs created page File:PAW pp.png (VASP colours of this image: https://www.vasp.at/wiki/index.php/File:Sketch_Pseudopotentials.png Colours inverted to match the colour scheme of: https://www.vasp.at/wiki/index.php/File:Paw.png)
09:52, 13 May 2025 Csheldon talk contribs uploaded File:PAW pp.png (VASP colours of this image: https://www.vasp.at/wiki/index.php/File:Sketch_Pseudopotentials.png Colours inverted to match the colour scheme of: https://www.vasp.at/wiki/index.php/File:Paw.png)
15:19, 12 May 2025 Csheldon talk contribs uploaded a new version of File:Paw.png
15:08, 12 May 2025 Csheldon talk contribs created page File:Paw.png (Image of PAW method adapted from Gilles' PAW lecture in the "Getting close to the nucleus lecture")
15:08, 12 May 2025 Csheldon talk contribs uploaded File:Paw.png (Image of PAW method adapted from Gilles' PAW lecture in the "Getting close to the nucleus lecture")
09:07, 5 May 2025 Csheldon talk contribs uploaded a new version of File:Second kpoint on grid cropped.png
09:07, 5 May 2025 Csheldon talk contribs uploaded a new version of File:Plane wave on grid.png
09:07, 5 May 2025 Csheldon talk contribs uploaded a new version of File:Real to reciprocal space.png (Change IBZ to BZ)
08:04, 16 April 2025 Csheldon talk contribs uploaded a new version of File:Second kpoint on grid cropped.png (Changed radii slightly so that symmetry is correct)
13:11, 15 April 2025 Csheldon talk contribs uploaded a new version of File:Second kpoint on grid cropped.png
07:38, 15 April 2025 Csheldon talk contribs uploaded a new version of File:Real to reciprocal space.png
07:19, 15 April 2025 Csheldon talk contribs uploaded a new version of File:Real to reciprocal space.png
16:18, 14 April 2025 Csheldon talk contribs uploaded a new version of File:Real to reciprocal space.png
16:17, 14 April 2025 Csheldon talk contribs uploaded a new version of File:Real to reciprocal space.png
16:12, 14 April 2025 Csheldon talk contribs uploaded a new version of File:Second kpoint on grid cropped.png
16:11, 14 April 2025 Csheldon talk contribs uploaded a new version of File:Plane wave on grid.png
16:11, 14 April 2025 Csheldon talk contribs uploaded a new version of File:Second kpoint on grid cropped.png
16:11, 14 April 2025 Csheldon talk contribs uploaded a new version of File:Real to reciprocal space.png
16:08, 14 April 2025 Csheldon talk contribs created page File:Real to reciprocal space.png
16:08, 14 April 2025 Csheldon talk contribs uploaded File:Real to reciprocal space.png
12:26, 14 April 2025 Csheldon talk contribs uploaded a new version of File:Second kpoint on grid cropped.png
10:10, 14 April 2025 Csheldon talk contribs uploaded a new version of File:Second kpoint on grid cropped.png
09:57, 14 April 2025 Csheldon talk contribs uploaded a new version of File:Second kpoint on grid cropped.png
09:55, 14 April 2025 Csheldon talk contribs uploaded a new version of File:Plane wave on grid.png
09:09, 14 April 2025 Csheldon talk contribs uploaded a new version of File:Plane wave on grid.png
16:31, 11 April 2025 Csheldon talk contribs created page File:Second kpoint on grid cropped.png
16:31, 11 April 2025 Csheldon talk contribs uploaded File:Second kpoint on grid cropped.png
16:31, 11 April 2025 Csheldon talk contribs created page File:Plane wave on grid.png
16:31, 11 April 2025 Csheldon talk contribs uploaded File:Plane wave on grid.png
14:20, 21 March 2025 Csheldon talk contribs moved page Construction:NUCIND to NUCIND
14:20, 21 March 2025 Csheldon talk contribs moved page Construction:POSNICS to POSNICS
14:19, 21 March 2025 Csheldon talk contribs moved page Construction:NICS to NICS
14:19, 21 March 2025 Csheldon talk contribs moved page Construction:LNICSALL to LNICSALL
14:18, 21 March 2025 Csheldon talk contribs moved page Construction:LPOSNICS to LPOSNICS
14:15, 21 March 2025 Csheldon talk contribs created page Construction:LNMRSHIELD (Created page with "{{DISPLAYTITLE:LNMRSHIELD}} {{TAGDEF|LNMRSHIELD|.TRUE.{{!}} .FALSE.}} {{DEF|LNMRSHIELD|.TRUE.|}} Description: {{TAG|LNMRSHIELD}} controls whether the shielding or shift is printed. ---- {{not released}} The chemical shielding <math>\sigma_{ij}</math> is printed by default (i.e. {{TAG|LNMRSHIELD}} = .TRUE.) in the {{FILE|OUTCAR}} file. When {{TAG|LNMRSHIELD}} = .FALSE. is set, the chemical shift <math>\delta_{ij}</math> (<math>\delta_{i,j} = -\sigma_{ij}</math>) is print...")
13:41, 21 March 2025 Csheldon talk contribs created page Construction:LNMRLEG (Created page with "{{DISPLAYTITLE:LNMRLEG}} {{TAGDEF|LNMRLEG|.TRUE.{{!}} .FALSE.}} Description: {{TAG|LNMRLEG}} controls whether VASP prints NMR properties to {{FILE|OUTCAR}} according to the old format (pre 6.5.2). ---- {{not released}} == Related tags and articles == {{FILE|LCHIMAG}} ")
17:10, 12 March 2025 Csheldon talk contribs created page 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}} ")
17:01, 12 March 2025 Csheldon talk contribs created page 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}} ")
16:54, 12 March 2025 Csheldon talk contribs created page 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...")
16:37, 12 March 2025 Csheldon talk contribs created page 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...")
09:31, 10 March 2025 Csheldon talk contribs moved page Hyperfine coupling calculations to Calculating the hyperfine coupling constant