User contributions for Kresse
9 December 2024
- 16:5316:53, 9 December 2024 diff hist +1,262 ACFDT/RPA calculations Noise issue in the RPA explained in more detail.
- 16:4416:44, 9 December 2024 diff hist +903 LRPAFORCE Added pointers to NMAXFOCKAE and PRECFOCK.
- 16:2816:28, 9 December 2024 diff hist 0 m ACFDT/RPA calculations →Optional: RPA Forces
- 16:2716:27, 9 December 2024 diff hist −88 m ACFDT/RPA calculations No edit summary
- 16:2516:25, 9 December 2024 diff hist −66 m LRPAFORCE Forces are supported for metals
27 September 2024
- 14:3614:36, 27 September 2024 diff hist 0 m ML SIGW0 No edit summary current Tag: Visual edit
- 14:3414:34, 27 September 2024 diff hist +16 m ML SIGW0 No edit summary
- 14:3114:31, 27 September 2024 diff hist +577 ML SIGW0 Describe useful parameter range. Point out instability issues. Tag: Visual edit
29 August 2024
- 08:0208:02, 29 August 2024 diff hist +22 m LSCK No edit summary Tag: Visual edit
- 08:0208:02, 29 August 2024 diff hist +40 m LSCK document when the default was updated Tag: Visual edit
- 05:4205:42, 29 August 2024 diff hist +469 ENCUTGWSOFT document the change from squeezed Coulomb kernel to smoothed one for newer VASP versions. current
5 July 2024
- 13:1413:14, 5 July 2024 diff hist +165 m DFT-D3 Link to Grimmes Web page updated current
16 May 2024
- 08:5808:58, 16 May 2024 diff hist +18 List of hybrid functionals No edit summary
12 March 2024
- 17:0217:02, 12 March 2024 diff hist +14 NTEMPER No edit summary current Tag: Visual edit: Switched
- 17:0117:01, 12 March 2024 diff hist +67 NTEMPER No edit summary
- 17:0117:01, 12 March 2024 diff hist +22 NTEMPER No edit summary
- 16:4616:46, 12 March 2024 diff hist +183 m NTEMPER No edit summary
- 16:4116:41, 12 March 2024 diff hist +256 m IMAGES NTEMPER=0 added current
16 February 2024
- 15:5815:58, 16 February 2024 diff hist +16 Available PAW potentials No edit summary
15 November 2023
- 20:2620:26, 15 November 2023 diff hist −1 IBRION →{{TAG|IBRION}}=7 and 8: second derivatives, Hessian matrix, and phonon frequencies (perturbation theory).
- 20:2520:25, 15 November 2023 diff hist +12 m IBRION →{{TAG|IBRION}}=5 and 6: second derivatives, Hessian matrix and phonon frequencies (finite differences).
- 20:2420:24, 15 November 2023 diff hist −1 m EDIFF No edit summary current
- 20:2320:23, 15 November 2023 diff hist −10 m EDIFF No edit summary
- 20:1920:19, 15 November 2023 diff hist +231 EDIFF No edit summary
- 20:1020:10, 15 November 2023 diff hist +332 m IBRION Suggestion to set EDIFF to 1E-6 for IBRION=5-8 Tag: Visual edit: Switched
2 November 2023
- 16:2116:21, 2 November 2023 diff hist +720 m ACFDT/RPA calculations Added explanation on how RPA forces are used to suggest a new set of positions.
13 October 2023
- 07:1207:12, 13 October 2023 diff hist +1 m ML SCLC CTIFOR →Related tags and articles Tag: Visual edit
- 07:1007:10, 13 October 2023 diff hist +515 ML SCLC CTIFOR Complete rewrite to improve clarity
- 06:4606:46, 13 October 2023 diff hist +168 ML CTIFOR Reference to ML_SCLC_CTIFOR added current Tag: Visual edit: Switched
- 06:4006:40, 13 October 2023 diff hist +47 m ML CTIFOR No edit summary
21 September 2023
- 07:5407:54, 21 September 2023 diff hist +504 ISIF Explanation of sign convention for stress tensor in VASP.
20 September 2023
- 08:3008:30, 20 September 2023 diff hist +5 m LSORBIT No edit summary Tag: Visual edit
- 08:2608:26, 20 September 2023 diff hist +195 LSORBIT Rephrased paragraph where switching off symmetry is recommended. Tag: Visual edit
2 June 2023
- 08:5008:50, 2 June 2023 diff hist +66 NBLOCK No edit summary Tag: Visual edit
9 May 2023
- 13:3513:35, 9 May 2023 diff hist −19 m ML RCUT2 Type corrected. current Tag: Visual edit: Switched
- 12:0812:08, 9 May 2023 diff hist +20 m ML RCUT2 No edit summary Tag: Visual edit: Switched
- 12:0612:06, 9 May 2023 diff hist +47 m ML RCUT2 No edit summary Tag: Visual edit: Switched
- 12:0412:04, 9 May 2023 diff hist +372 ML RCUT2 Hints on how to vary ML_RCUT1 Tag: Visual edit
28 April 2023
- 14:0614:06, 28 April 2023 diff hist +199 LREAL No edit summary Tag: Visual edit
12 April 2023
- 07:3107:31, 12 April 2023 diff hist +104 NATURALO No edit summary
- 07:2607:26, 12 April 2023 diff hist +82 m NATURALO HF singles documented Tag: Visual edit
11 April 2023
- 13:5213:52, 11 April 2023 diff hist +1 m PMASS No edit summary Tag: Visual edit
3 April 2023
- 17:0817:08, 3 April 2023 diff hist −29 m ML MODE No edit summary Tag: Visual edit
2 April 2023
- 08:5508:55, 2 April 2023 diff hist +9 m ML CTIFOR No edit summary Tag: Visual edit
- 08:5508:55, 2 April 2023 diff hist +363 ML CTIFOR Added typical values that ML_CTIFOR will attain. Tag: Visual edit
31 March 2023
- 15:4115:41, 31 March 2023 diff hist +1,212 Best practices for machine-learned force fields Improvements in many places, mostly grammer, but also added hints Tag: Visual edit
30 March 2023
- 17:5717:57, 30 March 2023 diff hist 0 m LFOCKACE No edit summary Tag: Visual edit
- 17:5317:53, 30 March 2023 diff hist −5 LFOCKACE No edit summary Tag: Visual edit
- 17:5217:52, 30 March 2023 diff hist +70 m LFOCKACE No edit summary Tag: Visual edit
- 17:5117:51, 30 March 2023 diff hist +222 m LFOCKACE Good scientific practice added. Tag: Visual edit