User contributions for Kresse

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 current

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

27 March 2023

• 14:4714:47, 27 March 2023 diff hist +21‎ ML MODE ‎No edit summary Tag: Visual edit
• 14:4614:46, 27 March 2023 diff hist +4‎ ML MODE ‎No edit summary Tag: Visual edit
• 14:4414:44, 27 March 2023 diff hist +38‎ ML MODE ‎No edit summary Tag: Visual edit
• 14:4214:42, 27 March 2023 diff hist 0‎ ML MODE ‎No edit summary Tag: Visual edit
• 14:4214:42, 27 March 2023 diff hist +173‎ ML MODE ‎No edit summary Tag: Visual edit
• 14:3714:37, 27 March 2023 diff hist −11‎ ML MODE ‎No edit summary Tag: Visual edit
• 14:3614:36, 27 March 2023 diff hist +120‎ ML MODE ‎No edit summary Tag: Visual edit
• 14:3314:33, 27 March 2023 diff hist +94‎ ML MODE ‎No edit summary Tag: Visual edit
• 14:3214:32, 27 March 2023 diff hist −12‎ ML MODE ‎No edit summary Tag: Visual edit
• 14:3114:31, 27 March 2023 diff hist −2,123‎ ML MODE ‎No edit summary Tag: Visual edit
• 14:2314:23, 27 March 2023 diff hist +14‎ ML MODE ‎No edit summary
• 14:1414:14, 27 March 2023 diff hist +93‎ ML MODE ‎No edit summary

22 March 2023

• 06:4806:48, 22 March 2023 diff hist +6‎ m PSTRESS ‎No edit summary

21 March 2023

• 18:3918:39, 21 March 2023 diff hist +520‎ PSTRESS ‎ Updated some mistakes in sign conventions. Improved wording. Explicitly discuss tensile and compressive stress and how this changes volume.
• 16:0716:07, 21 March 2023 diff hist +102‎ m PCDAT ‎No edit summary

22 February 2023

• 18:1818:18, 22 February 2023 diff hist +45‎ ML SCLC CTIFOR ‎No edit summary Tag: Visual edit
• 18:1818:18, 22 February 2023 diff hist +129‎ ML SCLC CTIFOR ‎No edit summary Tag: Visual edit

19 December 2022

• 08:5708:57, 19 December 2022 diff hist +127‎ m ML MB ‎No edit summary Tag: Visual edit
• 08:4208:42, 19 December 2022 diff hist +496‎ ML MB ‎No edit summary

10 November 2022

• 13:0213:02, 10 November 2022 diff hist +224‎ LMAXPAW ‎ Discourage the use of LMAXPAW=-1 current

31 October 2022

• 07:5707:57, 31 October 2022 diff hist +54‎ m CHGCAR ‎No edit summary Tag: Visual edit

18 September 2022

• 06:4106:41, 18 September 2022 diff hist +136‎ m ML CTIFOR ‎No edit summary Tag: Visual edit
• 06:3906:39, 18 September 2022 diff hist +1‎ m ML ICRITERIA ‎No edit summary

17 September 2022

• 15:2415:24, 17 September 2022 diff hist +15‎ m ML CX ‎No edit summary current Tag: Visual edit
• 15:2115:21, 17 September 2022 diff hist +31‎ m ML CTIFOR ‎No edit summary Tag: Visual edit
• 15:2015:20, 17 September 2022 diff hist +42‎ m ML CX ‎No edit summary
• 15:1815:18, 17 September 2022 diff hist +2‎ m ML ICRITERIA ‎No edit summary
• 10:2310:23, 17 September 2022 diff hist +4‎ m ML ICRITERIA ‎No edit summary
• 10:2210:22, 17 September 2022 diff hist +294‎ ML MHIS ‎ ICRITERIA=2 added.
• 10:1510:15, 17 September 2022 diff hist −9‎ m ML ICRITERIA ‎No edit summary Tag: Visual edit: Switched
• 10:1110:11, 17 September 2022 diff hist −107‎ m ML ICRITERIA ‎No edit summary
• 10:0410:04, 17 September 2022 diff hist −1‎ m ML CX ‎No edit summary Tag: Visual edit
• 09:5509:55, 17 September 2022 diff hist +68‎ m ML CX ‎No edit summary Tag: Visual edit
• 09:5309:53, 17 September 2022 diff hist +32‎ m ML CX ‎No edit summary Tag: Visual edit
• 09:5109:51, 17 September 2022 diff hist +417‎ ML CX ‎ ML_ICRITERIA=2 explained in more detail. Tag: Visual edit
• 09:4709:47, 17 September 2022 diff hist +12‎ ML MHIS ‎No edit summary
• 09:3809:38, 17 September 2022 diff hist +315‎ m ML MHIS ‎No edit summary
• 09:3109:31, 17 September 2022 diff hist +2,668‎ ML ICRITERIA ‎ ML_ICRITERIA=2 explained in more detail. Attempting to give a more concise overview.

16 September 2022

• 18:4218:42, 16 September 2022 diff hist +26‎ Best practices for machine-learned force fields ‎ →‎Accuracy

13 September 2022

• 08:4208:42, 13 September 2022 diff hist +229‎ ML ICRITERIA ‎ ML_XMIX reference added

12 September 2022

• 20:3120:31, 12 September 2022 diff hist +161‎ m Best practices for machine-learned force fields ‎ →‎Accurate force fields
• 20:0620:06, 12 September 2022 diff hist +247‎ Best practices for machine-learned force fields ‎ →‎Accurate force fields: Added ML_ISTART=3 as an alternative route
• 20:0120:01, 12 September 2022 diff hist +270‎ Best practices for machine-learned force fields ‎ →‎Retraining with re-selection of local reference configurations: small improvements and NSW added
• 19:4919:49, 12 September 2022 diff hist +423‎ Best practices for machine-learned force fields ‎ Added some for recommendations for ML_CTIFOR, and an best practice example line.

26 August 2022

• 08:5408:54, 26 August 2022 diff hist −1‎ ML ISTART ‎No edit summary
• 08:5408:54, 26 August 2022 diff hist +44‎ ML MCONF NEW ‎No edit summary
• 08:4708:47, 26 August 2022 diff hist +250‎ ML ISTART ‎No edit summary
• 08:4208:42, 26 August 2022 diff hist +67‎ ML MCONF NEW ‎No edit summary

10 August 2022

• 13:4913:49, 10 August 2022 diff hist +12‎ NATURALO ‎No edit summary
• 13:4613:46, 10 August 2022 diff hist +43‎ NATURALO ‎No edit summary

29 July 2022

• 09:2509:25, 29 July 2022 diff hist +22‎ ML MCONF NEW ‎ Documented that increasing the parameter for ML_ISTART=3 increases efficiency.
• 09:2409:24, 29 July 2022 diff hist +1‎ ML MCONF NEW ‎No edit summary
• 09:2309:23, 29 July 2022 diff hist +135‎ ML MCONF NEW ‎No edit summary

17 May 2022

• 19:3719:37, 17 May 2022 diff hist −1‎ NBLOCK ‎No edit summary
• 19:3719:37, 17 May 2022 diff hist +79‎ NBLOCK ‎No edit summary

27 April 2022

• 16:1016:10, 27 April 2022 diff hist +162‎ m ML LMAX2 ‎ Smallest safe settig for LMAX
• 12:3612:36, 27 April 2022 diff hist +46‎ ML EPS LOW ‎ Updated recommendation for value range

5 April 2022

• 07:5607:56, 5 April 2022 diff hist +941‎ NTEMPER ‎ Update to describe most recent update for NTEMPER