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User contributions for Svijay

For Svijay talk block log uploads logs

14:0714:07, 9 February 2024 diff hist −2‎ Practical considerations for transition state finding calculations ‎ →‎References current Tag: Manual revert
14:0714:07, 9 February 2024 diff hist +2‎ Practical considerations for transition state finding calculations ‎No edit summary
14:0714:07, 9 February 2024 diff hist −5‎ Practical considerations for transition state finding calculations ‎No edit summary
14:0714:07, 9 February 2024 diff hist +35‎ Practical considerations for transition state finding calculations ‎No edit summary
14:0314:03, 9 February 2024 diff hist +80‎ N Construction:Practical considerations for transition state finding calculations ‎ Svijay moved page Construction:Practical considerations for transition state finding calculations to Practical considerations for transition state finding calculations current Tag: New redirect
14:0314:03, 9 February 2024 diff hist 0‎ m Practical considerations for transition state finding calculations ‎ Svijay moved page Construction:Practical considerations for transition state finding calculations to Practical considerations for transition state finding calculations
14:0214:02, 9 February 2024 diff hist −27‎ Practical considerations for transition state finding calculations ‎No edit summary
14:0214:02, 9 February 2024 diff hist +47‎ Practical considerations for transition state finding calculations ‎No edit summary
09:2409:24, 9 February 2024 diff hist +1‎ LVACPOTAV ‎No edit summary current
09:2409:24, 9 February 2024 diff hist +71‎ LVACPOTAV ‎No edit summary

14:4714:47, 8 February 2024 diff hist +32‎ Practical considerations for transition state finding calculations ‎No edit summary
14:4614:46, 8 February 2024 diff hist +27‎ Practical considerations for transition state finding calculations ‎No edit summary
14:4614:46, 8 February 2024 diff hist +54‎ Practical considerations for transition state finding calculations ‎No edit summary
14:3914:39, 8 February 2024 diff hist +1‎ Practical considerations for transition state finding calculations ‎ →‎Related articles
14:3914:39, 8 February 2024 diff hist 0‎ Practical considerations for transition state finding calculations ‎ →‎Related articles
14:3814:38, 8 February 2024 diff hist +91‎ Practical considerations for transition state finding calculations ‎No edit summary
14:3514:35, 8 February 2024 diff hist +94‎ Practical considerations for transition state finding calculations ‎ →‎Band becomes "floppy"
14:3414:34, 8 February 2024 diff hist +151‎ Practical considerations for transition state finding calculations ‎ →‎Restart with a better guess for the initial and final state configurations
14:3214:32, 8 February 2024 diff hist +175‎ Practical considerations for transition state finding calculations ‎ →‎Restart with a better guess for the initial and final state configurations
14:3014:30, 8 February 2024 diff hist +60‎ N File:Example neb negative energies.png ‎ An example of an NEB calculation gone "wrong". current
14:2714:27, 8 February 2024 diff hist +129‎ Practical considerations for transition state finding calculations ‎ →‎Band becomes "floppy"
14:2514:25, 8 February 2024 diff hist +295‎ Practical considerations for transition state finding calculations ‎ →‎Restart with a better guess for the initial and final state configurations

16:5116:51, 7 February 2024 diff hist 0‎ Practical considerations for transition state finding calculations ‎ →‎IRC Calculations
16:5116:51, 7 February 2024 diff hist 0‎ Practical considerations for transition state finding calculations ‎ →‎NEB Calculations
16:5016:50, 7 February 2024 diff hist +93‎ N Construction:Practical Considerations for Transition State Calculations ‎ Svijay moved page Construction:Practical Considerations for Transition State Calculations to Construction:Practical considerations for transition state finding calculations current Tag: New redirect
16:5016:50, 7 February 2024 diff hist 0‎ m Practical considerations for transition state finding calculations ‎ Svijay moved page Construction:Practical Considerations for Transition State Calculations to Construction:Practical considerations for transition state finding calculations
16:5016:50, 7 February 2024 diff hist −1‎ Practical considerations for transition state finding calculations ‎No edit summary
16:4916:49, 7 February 2024 diff hist +26‎ Practical considerations for transition state finding calculations ‎No edit summary
16:4716:47, 7 February 2024 diff hist −9‎ m Practical considerations for transition state finding calculations ‎No edit summary
13:4113:41, 7 February 2024 diff hist 0‎ m Computing the work function ‎No edit summary current Tag: Visual edit
13:3513:35, 7 February 2024 diff hist −25‎ Practical considerations for transition state finding calculations ‎ →‎NEB Calculations
13:3513:35, 7 February 2024 diff hist 0‎ Practical considerations for transition state finding calculations ‎ →‎IRC Calculations
13:3413:34, 7 February 2024 diff hist −1‎ Practical considerations for transition state finding calculations ‎ →‎NEB Calculations
13:3313:33, 7 February 2024 diff hist +15‎ Practical considerations for transition state finding calculations ‎ →‎Restart with a better guess for the initial and final state configurations
13:3213:32, 7 February 2024 diff hist +9‎ Practical considerations for transition state finding calculations ‎No edit summary
13:3113:31, 7 February 2024 diff hist −1‎ Practical considerations for transition state finding calculations ‎ →‎Restart with a better guess for the initial and final state configurations
13:3113:31, 7 February 2024 diff hist +45‎ Practical considerations for transition state finding calculations ‎No edit summary
13:3013:30, 7 February 2024 diff hist +368‎ Practical considerations for transition state finding calculations ‎ →‎IRC Calculations
13:2413:24, 7 February 2024 diff hist +43‎ Practical considerations for transition state finding calculations ‎No edit summary
13:2313:23, 7 February 2024 diff hist 0‎ Practical considerations for transition state finding calculations ‎ →‎NEB calculations
13:2313:23, 7 February 2024 diff hist +24‎ Practical considerations for transition state finding calculations ‎No edit summary
13:2213:22, 7 February 2024 diff hist −31‎ Practical considerations for transition state finding calculations ‎ →‎Checking convergence
13:1713:17, 7 February 2024 diff hist −25‎ Practical considerations for transition state finding calculations ‎ →‎Band becomes "floppy"
13:1713:17, 7 February 2024 diff hist +362‎ Practical considerations for transition state finding calculations ‎ →‎NEB calculations
13:1213:12, 7 February 2024 diff hist +259‎ Practical considerations for transition state finding calculations ‎ →‎Band does not converge
13:0713:07, 7 February 2024 diff hist −1‎ Practical considerations for transition state finding calculations ‎ →‎Band does not converge
13:0713:07, 7 February 2024 diff hist +429‎ Practical considerations for transition state finding calculations ‎ →‎NEB calculations
13:0213:02, 7 February 2024 diff hist +1‎ Practical considerations for transition state finding calculations ‎ →‎Band becomes "floppy"
13:0213:02, 7 February 2024 diff hist +95‎ Practical considerations for transition state finding calculations ‎ →‎Band becomes "floppy"
12:5912:59, 7 February 2024 diff hist +353‎ Practical considerations for transition state finding calculations ‎ →‎Restart with a better guess for the initial and final state configurations
12:5112:51, 7 February 2024 diff hist +774‎ Practical considerations for transition state finding calculations ‎ →‎Restart with a better guess for the initial and final state configurations
11:1011:10, 7 February 2024 diff hist +109‎ Practical considerations for transition state finding calculations ‎No edit summary
11:0811:08, 7 February 2024 diff hist +122‎ N Practical considerations for transition state finding calculations ‎ Created page with "This page details a few practical considerations for obtaining accurate and reliable transition state energies using VASP."
10:0110:01, 7 February 2024 diff hist +13‎ m WRT POTENTIAL ‎No edit summary
08:1408:14, 7 February 2024 diff hist +198‎ Computing the work function ‎ →‎Step-by-step instructions Tag: Visual edit: Switched
08:0508:05, 7 February 2024 diff hist +340‎ WRT POTENTIAL ‎ Add a disclaimer about the the choice of g=0 components Tag: Visual edit: Switched

16:4016:40, 6 February 2024 diff hist −7‎ LVACPOTAV ‎No edit summary Tag: Visual edit: Switched
16:3516:35, 6 February 2024 diff hist +1‎ m VACPOTFLAT ‎No edit summary Tag: Visual edit

10:4010:40, 5 February 2024 diff hist +5‎ LVACPOTAV ‎No edit summary
10:4010:40, 5 February 2024 diff hist +5‎ VACPOTFLAT ‎No edit summary
10:0510:05, 5 February 2024 diff hist +103‎ VACPOTFLAT ‎No edit summary Tag: Visual edit
09:5909:59, 5 February 2024 diff hist +1‎ Computing the work function ‎No edit summary Tag: Visual edit
09:5809:58, 5 February 2024 diff hist +5‎ LVACPOTAV ‎ Change to LVACPOTAV Tag: Visual edit
09:5709:57, 5 February 2024 diff hist 0‎ m LVACPOTAV ‎ Svijay moved page VACPOTAV to LVACPOTAV: Change in tag name
09:4909:49, 5 February 2024 diff hist +202‎ LVACPOTAV ‎No edit summary Tag: Visual edit: Switched
09:3909:39, 5 February 2024 diff hist −1‎ LVACPOTAV ‎No edit summary Tag: Visual edit: Switched
09:3809:38, 5 February 2024 diff hist −1,776‎ LVACPOTAV ‎ →‎Vacuum region is likely too small: Remove large WARNING! Tag: Visual edit
09:3709:37, 5 February 2024 diff hist +18‎ LVACPOTAV ‎No edit summary Tag: Visual edit: Switched
09:3609:36, 5 February 2024 diff hist +104‎ LVACPOTAV ‎ Add description Tag: Visual edit
08:5608:56, 5 February 2024 diff hist +32‎ Category:Electrostatics ‎No edit summary current Tag: Visual edit
08:5508:55, 5 February 2024 diff hist +410‎ Category:Electrostatics ‎No edit summary Tag: Visual edit
08:5008:50, 5 February 2024 diff hist +11‎ m Computing the work function ‎ →‎Step-by-step instructions Tag: Visual edit
08:4708:47, 5 February 2024 diff hist −1‎ VACPOTFLAT ‎No edit summary Tag: Visual edit
08:4508:45, 5 February 2024 diff hist +148‎ VACPOTFLAT ‎No edit summary
08:4408:44, 5 February 2024 diff hist +534‎ N VACPOTFLAT ‎ Created page with "'''VACPOTFLAT''' = [real] Default: '''VACPOTFLAT''' = 0.1 V/Å If the 2D-averaged electric field in a region of space determined by VACPOTAV is smaller than '''VACPOTFLAT''' the region is considered to be field free. {{NB|tip| Increase '''VACPOTFLAT''' in case you need a quick estimation of the vacuum potential and decrease it in case you need a precise value. Note that if you have a large enough cell and a small enough {{TAG|EDIFF}} how small '''VACPOTAV''' shoul..." Tag: Visual edit: Switched
08:3608:36, 5 February 2024 diff hist +6‎ LVACPOTAV ‎ →‎Related tags and articles
08:3608:36, 5 February 2024 diff hist −41‎ LVACPOTAV ‎ →‎Related tags and articles Tag: Visual edit
08:3508:35, 5 February 2024 diff hist +134‎ LVACPOTAV ‎No edit summary
08:3308:33, 5 February 2024 diff hist +51‎ LVACPOTAV ‎No edit summary
08:3208:32, 5 February 2024 diff hist +1‎ LVACPOTAV ‎No edit summary Tag: Visual edit
08:3108:31, 5 February 2024 diff hist +91‎ LVACPOTAV ‎No edit summary
08:2508:25, 5 February 2024 diff hist +327‎ LVACPOTAV ‎No edit summary Tag: Visual edit
08:2208:22, 5 February 2024 diff hist +157‎ LVACPOTAV ‎No edit summary Tag: Visual edit
08:2008:20, 5 February 2024 diff hist 0‎ LVACPOTAV ‎No edit summary Tag: Visual edit: Switched
08:1908:19, 5 February 2024 diff hist +398‎ LVACPOTAV ‎No edit summary
08:1608:16, 5 February 2024 diff hist +238‎ LVACPOTAV ‎No edit summary Tag: Visual edit: Switched
08:1208:12, 5 February 2024 diff hist +2,951‎ LVACPOTAV ‎ Warnings Tag: Visual edit
07:5807:58, 5 February 2024 diff hist +352‎ LVACPOTAV ‎ Introduce version.
07:5407:54, 5 February 2024 diff hist +73‎ LVACPOTAV ‎ Defaults for VACPOTAV Tag: Visual edit
07:4707:47, 5 February 2024 diff hist +722‎ N LVACPOTAV ‎ Introduce VACPOTAV Tag: Visual edit
07:3607:36, 5 February 2024 diff hist −8‎ Computing the work function ‎ →‎Step-by-step instructions: Introduce VACPOTAV

09:3009:30, 20 October 2023 diff hist +29‎ Computing the work function ‎No edit summary
09:2909:29, 20 October 2023 diff hist +27‎ Dipole corrections for defects in solids ‎No edit summary current
09:2809:28, 20 October 2023 diff hist +1‎ m Category:Electrostatics ‎No edit summary
09:2809:28, 20 October 2023 diff hist +1‎ m Category:Electrostatics ‎No edit summary
09:2709:27, 20 October 2023 diff hist +375‎ Category:Electrostatics ‎No edit summary
09:1909:19, 20 October 2023 diff hist 0‎ Category:Electrostatics ‎ →‎How to
09:1809:18, 20 October 2023 diff hist +40‎ N Computing the workfunction ‎ Svijay moved page Computing the workfunction to Computing the Workfunction current Tag: New redirect
09:1809:18, 20 October 2023 diff hist 0‎ m Computing the work function ‎ Svijay moved page Computing the workfunction to Computing the Workfunction
09:1809:18, 20 October 2023 diff hist −1‎ Category:Electrostatics ‎ →‎How to
09:1809:18, 20 October 2023 diff hist +62‎ Category:Electrostatics ‎ →‎How to
09:1709:17, 20 October 2023 diff hist +40‎ N Construction:Computing the workfunction ‎ Svijay moved page Construction:Computing the workfunction to Computing the workfunction current Tag: New redirect
09:1709:17, 20 October 2023 diff hist 0‎ m Computing the work function ‎ Svijay moved page Construction:Computing the workfunction to Computing the workfunction
09:1609:16, 20 October 2023 diff hist −1‎ m Computing the work function ‎No edit summary
09:1509:15, 20 October 2023 diff hist +9‎ m Computing the work function ‎No edit summary
09:1309:13, 20 October 2023 diff hist 0‎ Category:Electrostatics ‎ →‎How to
09:1209:12, 20 October 2023 diff hist −28‎ EPSILON ‎No edit summary current
09:1209:12, 20 October 2023 diff hist −28‎ LDIPOL ‎No edit summary
09:1109:11, 20 October 2023 diff hist −28‎ LMONO ‎No edit summary current
09:1109:11, 20 October 2023 diff hist −28‎ IDIPOL ‎No edit summary current
09:1009:10, 20 October 2023 diff hist +27‎ m Monopole Dipole and Quadrupole Corrections ‎No edit summary
09:0609:06, 20 October 2023 diff hist −35‎ m NELECT ‎No edit summary current
03:3203:32, 20 October 2023 diff hist 0‎ m Category:Electrostatics ‎ →‎How to
03:3203:32, 20 October 2023 diff hist +61‎ N Talk:Monopole Dipole and Quadrupole corrections ‎ Svijay moved page Talk:Monopole Dipole and Quadrupole corrections to Talk:Monopole Dipole and Quadrupole Corrections current Tag: New redirect
03:3203:32, 20 October 2023 diff hist 0‎ m Talk:Monopole Dipole and Quadrupole Corrections ‎ Svijay moved page Talk:Monopole Dipole and Quadrupole corrections to Talk:Monopole Dipole and Quadrupole Corrections current
03:3203:32, 20 October 2023 diff hist +56‎ N Monopole Dipole and Quadrupole corrections ‎ Svijay moved page Monopole Dipole and Quadrupole corrections to Monopole Dipole and Quadrupole Corrections current Tag: New redirect
03:3203:32, 20 October 2023 diff hist 0‎ m Monopole Dipole and Quadrupole Corrections ‎ Svijay moved page Monopole Dipole and Quadrupole corrections to Monopole Dipole and Quadrupole Corrections

15:3015:30, 19 October 2023 diff hist −4‎ m IMAGES ‎No edit summary
13:4913:49, 19 October 2023 diff hist −36‎ m Monopole Dipole and Quadrupole Corrections ‎No edit summary
13:4713:47, 19 October 2023 diff hist +1,728‎ Monopole Dipole and Quadrupole Corrections ‎ Added example for the dipole moment
13:1813:18, 19 October 2023 diff hist +45‎ m The VASP Manual ‎ →‎Featured topics: Added electrostatics to ground state properties page
13:1713:17, 19 October 2023 diff hist +38‎ N Construction:Electrostatics ‎ Svijay moved page Construction:Electrostatics to Category:Electrostatics current Tag: New redirect
13:1713:17, 19 October 2023 diff hist 0‎ m Category:Electrostatics ‎ Svijay moved page Construction:Electrostatics to Category:Electrostatics
13:1613:16, 19 October 2023 diff hist +183‎ m Category:Electrostatics ‎No edit summary
12:5512:55, 19 October 2023 diff hist −2‎ m Monopole Dipole and Quadrupole Corrections ‎No edit summary
12:5312:53, 19 October 2023 diff hist −1,282‎ m Monopole Dipole and Quadrupole Corrections ‎ Move table to category page
12:5312:53, 19 October 2023 diff hist +1,285‎ m Category:Electrostatics ‎ Move table from contents page to this page
11:4711:47, 19 October 2023 diff hist −9‎ NELECT ‎No edit summary
11:4611:46, 19 October 2023 diff hist 0‎ IDIPOL ‎No edit summary
11:4611:46, 19 October 2023 diff hist +1‎ m IDIPOL ‎No edit summary
10:0010:00, 19 October 2023 diff hist −43‎ m Monopole Dipole and Quadrupole Corrections ‎ →‎Molecules
09:4209:42, 19 October 2023 diff hist −17‎ Monopole Dipole and Quadrupole Corrections ‎ →‎Suggested combination of tags for electrostatic corrections
09:4109:41, 19 October 2023 diff hist −819‎ NELECT ‎ Remove image
09:3609:36, 19 October 2023 diff hist +1,532‎ Monopole Dipole and Quadrupole Corrections ‎ Refactor once again - changes to table
09:3409:34, 19 October 2023 diff hist +11‎ LDIPOL ‎ Move tips to the corrections page
09:1509:15, 19 October 2023 diff hist −1,155‎ Monopole Dipole and Quadrupole Corrections ‎ →‎Summary of relevant INCAR tags
07:0507:05, 19 October 2023 diff hist −9‎ NELECT ‎No edit summary

14:1714:17, 18 October 2023 diff hist −2‎ m Monopole Dipole and Quadrupole Corrections ‎No edit summary
14:1514:15, 18 October 2023 diff hist −3‎ m Computing the work function ‎No edit summary
14:1014:10, 18 October 2023 diff hist +41‎ N Electrostatics ‎ Svijay moved page Electrostatics to Construction:Electrostatics current Tag: New redirect
14:1014:10, 18 October 2023 diff hist 0‎ m Category:Electrostatics ‎ Svijay moved page Electrostatics to Construction:Electrostatics
13:2913:29, 18 October 2023 diff hist −102‎ Computing the work function ‎ →‎Step-by-step instructions
13:2513:25, 18 October 2023 diff hist −6‎ m Computing the work function ‎ Change epsilon formatting
13:1413:14, 18 October 2023 diff hist +26‎ NELECT ‎ →‎Use in the context of charged calculations
13:1113:11, 18 October 2023 diff hist +258‎ N Category:Electrostatics ‎ Created page with "== How to == Practical guide to electrostatic corrections implemented in VASP * Monopole, Dipole and Quadrupole corrections * [..."
13:0013:00, 18 October 2023 diff hist −4,661‎ Monopole Dipole and Quadrupole Corrections ‎ Refactor all text to the table. Move text to the relevant tag descriptions - remove copied text.
12:5712:57, 18 October 2023 diff hist +12‎ m LMONO ‎No edit summary
12:5012:50, 18 October 2023 diff hist +11‎ m IDIPOL ‎No edit summary
12:2112:21, 18 October 2023 diff hist +42‎ LDIPOL ‎ refactor text - tips for convergence
12:0812:08, 18 October 2023 diff hist +1‎ m DIPOL ‎No edit summary current
12:0712:07, 18 October 2023 diff hist +283‎ DIPOL ‎No edit summary
11:4411:44, 18 October 2023 diff hist +157‎ m IDIPOL ‎ Refactor text and use NB
10:1510:15, 18 October 2023 diff hist +1‎ m EPSILON ‎No edit summary
10:1110:11, 18 October 2023 diff hist +2,431‎ NELECT ‎No edit summary
09:4609:46, 18 October 2023 diff hist +143‎ N File:Nelect charged systems.png ‎ Results from example calculations illustrating the change in energy as the cell dimension is changed with setting the NELECT tag. current
07:5707:57, 18 October 2023 diff hist +53‎ N Construction:Computing-the-workfunction ‎ Svijay moved page Construction:Computing-the-workfunction to Construction:Computing the workfunction current Tag: New redirect
07:5707:57, 18 October 2023 diff hist 0‎ m Computing the work function ‎ Svijay moved page Construction:Computing-the-workfunction to Construction:Computing the workfunction
07:5507:55, 18 October 2023 diff hist +4‎ N Construction:Category:Electrostatics ‎ Created page with "TODO" current

15:2515:25, 17 October 2023 diff hist 0‎ m DIPOL ‎No edit summary
14:3214:32, 17 October 2023 diff hist +92‎ Computing the work function ‎No edit summary
14:2914:29, 17 October 2023 diff hist +3‎ Computing the work function ‎No edit summary
14:2114:21, 17 October 2023 diff hist +1,674‎ Computing the work function ‎No edit summary
14:0814:08, 17 October 2023 diff hist +155‎ N File:Workfunction potentials.png ‎ Schematic that illustrates the potentials as they vary along the surface normal for a calculation where the workfunction is to be determined. current
14:0614:06, 17 October 2023 diff hist +323‎ Computing the work function ‎No edit summary
14:0314:03, 17 October 2023 diff hist +36‎ Computing the work function ‎No edit summary
14:0114:01, 17 October 2023 diff hist −61‎ Computing the work function ‎No edit summary
13:5013:50, 17 October 2023 diff hist −91‎ Computing the work function ‎No edit summary
13:4013:40, 17 October 2023 diff hist −5‎ Computing the work function ‎No edit summary
13:3913:39, 17 October 2023 diff hist +5,615‎ N Computing the work function ‎ Created page with "The workfunction is defined as the work needed to move an electron from a surface to a point in vacuum sufficiently far away from this surface. It is a central quantity in sur..."

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