User contributions for Csheldon
26 July 2024
- 07:4807:48, 26 July 2024 diff hist −2 Pulay stress No edit summary
- 07:4807:48, 26 July 2024 diff hist −1 Pulay stress No edit summary
- 07:4707:47, 26 July 2024 diff hist +2 Pulay stress →Introduction
- 07:4707:47, 26 July 2024 diff hist +2 Pulay stress →Introduction
- 07:4707:47, 26 July 2024 diff hist +18 Pulay stress →Introduction
- 07:4607:46, 26 July 2024 diff hist −337 Pulay stress →Introduction
- 07:4507:45, 26 July 2024 diff hist +21 Pulay stress →Introduction
- 07:4407:44, 26 July 2024 diff hist +664 Pulay stress No edit summary
- 07:2307:23, 26 July 2024 diff hist −12 Pulay stress No edit summary
25 July 2024
- 15:5615:56, 25 July 2024 diff hist 0 Pulay stress No edit summary
- 15:5615:56, 25 July 2024 diff hist 0 Pulay stress No edit summary
- 15:5615:56, 25 July 2024 diff hist +59 Pulay stress No edit summary
- 15:5615:56, 25 July 2024 diff hist +99 N File:Pulay Stress Grids.jpg Illustration of volume change on grids, plane wave cutoff, and number of plane waves. current
- 15:4615:46, 25 July 2024 diff hist 0 Pulay stress No edit summary
- 15:4615:46, 25 July 2024 diff hist −369 Pulay stress No edit summary
- 15:4615:46, 25 July 2024 diff hist −2 Pulay stress No edit summary
- 15:4415:44, 25 July 2024 diff hist −7,139 Pulay stress No edit summary
- 15:4415:44, 25 July 2024 diff hist −2,677 Volume relaxation No edit summary
- 15:3715:37, 25 July 2024 diff hist +10,837 N Volume relaxation Created page with "Pulay stress is unphysical stress coming from unconverged calculations with respect to basis set. It distorts the cell structure, decreasing it from the equilibrium volume and resulting in jagged energy vs. volume curves, cf. Figures 1 and 2. In this article, the computational origin of this is briefly discussed, and then solutions for correcting the Pulay stress. It is important to note that problems due to the Pulay stress can often be neglected if only volume-conservi..."
- 09:5609:56, 25 July 2024 diff hist 0 m ICHARG No edit summary Tag: Visual edit
18 July 2024
- 09:5509:55, 18 July 2024 diff hist 0 File:Pressure energy volume.png Csheldon uploaded a new version of File:Pressure energy volume.png current
- 09:5209:52, 18 July 2024 diff hist 0 File:ENCUT comp.png Csheldon uploaded a new version of File:ENCUT comp.png current
- 09:5209:52, 18 July 2024 diff hist 0 File:Kpoint comp.png Csheldon uploaded a new version of File:Kpoint comp.png current
17 July 2024
- 12:5012:50, 17 July 2024 diff hist +273 Pulay stress →Introduction
- 12:4212:42, 17 July 2024 diff hist +9 Pulay stress No edit summary
- 12:4112:41, 17 July 2024 diff hist +52 Pulay stress No edit summary
- 12:4012:40, 17 July 2024 diff hist +9 File:Pressure energy volume.png →Summary Tag: Visual edit
- 12:4012:40, 17 July 2024 diff hist 0 File:Pressure energy volume.png Csheldon uploaded a new version of File:Pressure energy volume.png
- 12:3612:36, 17 July 2024 diff hist +291 Pulay stress No edit summary
- 12:3212:32, 17 July 2024 diff hist +216 N File:Pressure energy volume.png Figure plotting pressure and total energy of separate y-axes, with lattice parameter on the x. This is for two different energy cutoffs, one with Pulay stress and one without. Diamond 2x2x2 k-point mesh
16 July 2024
- 15:5315:53, 16 July 2024 diff hist +6 Pulay stress No edit summary
- 14:2314:23, 16 July 2024 diff hist −310 Pulay stress →Introduction Tag: Manual revert
- 13:1913:19, 16 July 2024 diff hist +30 ALGO →ALGO for response functions and GW calculations and ACFDT/RPA calculations
- 12:0512:05, 16 July 2024 diff hist −36 Pulay stress →Introduction
- 12:0012:00, 16 July 2024 diff hist −18 Pulay stress →Introduction
- 11:4111:41, 16 July 2024 diff hist +364 Pulay stress →Introduction
- 08:4108:41, 16 July 2024 diff hist +18 Pulay stress →Step 1.
- 08:3308:33, 16 July 2024 diff hist +169 Pulay stress →Step 1.
- 08:3208:32, 16 July 2024 diff hist +87 Pulay stress →Step 1.
- 08:3108:31, 16 July 2024 diff hist +82 Pulay stress →Step 1.
15 July 2024
- 08:0408:04, 15 July 2024 diff hist −5 Pulay stress →Step 3.
11 July 2024
- 13:5213:52, 11 July 2024 diff hist 0 Pulay stress →Introduction
- 13:5213:52, 11 July 2024 diff hist −1 Pulay stress →Introduction
- 13:5113:51, 11 July 2024 diff hist +5 Pulay stress →Introduction
- 13:2813:28, 11 July 2024 diff hist +1 Pulay stress →Introduction
- 13:2713:27, 11 July 2024 diff hist −53 Pulay stress →Introduction
- 13:2713:27, 11 July 2024 diff hist +46 Pulay stress →Introduction
- 13:2613:26, 11 July 2024 diff hist −15 Pulay stress →Introduction
- 13:2613:26, 11 July 2024 diff hist −1 Pulay stress →Introduction
- 13:2513:25, 11 July 2024 diff hist −14 Pulay stress →Introduction