User contributions for Kresse

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
• 11:3211:32, 30 March 2023 diff hist +28‎ ML MODE ‎No edit summary Tag: Visual edit

29 March 2023

• 12:1712:17, 29 March 2023 diff hist +48‎ m NMAXFOCKAE and LMAXFOCKAE ‎No edit summary current Tag: Visual edit
• 12:1412:14, 29 March 2023 diff hist +303‎ m NMAXFOCKAE and LMAXFOCKAE ‎No edit summary Tag: Visual edit
• 12:0812:08, 29 March 2023 diff hist +4‎ NMAXFOCKAE and LMAXFOCKAE ‎No edit summary Tag: Visual edit
• 10:3710:37, 29 March 2023 diff hist +134‎ NMAXFOCKAE and LMAXFOCKAE ‎ References added Tag: Visual edit