User contributions for Kresse
26 August 2022
- 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
29 March 2022
- 18:4518:45, 29 March 2022 diff hist +397 PSTRESS Edit brief description how to correct for Pulay stress
23 March 2022
- 17:3717:37, 23 March 2022 diff hist −2 ML CTIFOR No edit summary
- 17:2217:22, 23 March 2022 diff hist +56 m ML EPS REG Wording further improved
- 17:1717:17, 23 March 2022 diff hist +105 m ML EPS REG Wording improved
18 March 2022
- 07:5307:53, 18 March 2022 diff hist +110 m LTEMPER No edit summary
- 07:4907:49, 18 March 2022 diff hist +868 m LTEMPER References added, equations added
17 March 2022
- 08:3008:30, 17 March 2022 diff hist +65 LTEMPER No edit summary
- 08:3008:30, 17 March 2022 diff hist +65 LTEMPER No edit summary
- 08:2808:28, 17 March 2022 diff hist +558 N NTEMPER Created page with "{{TAGDEF|NTEMPER|[integer]| 200}} Description: {{TAG|NTEMPER}} specified how often temperature swaps are attempted during parallel tempering. The flag must be used in combina..."
- 08:0808:08, 17 March 2022 diff hist +1,555 N LTEMPER Created page with "{{TAGDEF|LTEMPER|[logical]|.FALSE.}} Description: {{TAG|LTEMPER}} specified whether parallel tempering is used. The flag must be used in combination with {{TAG|IMAGES}}. --..."
15 March 2022
- 14:3514:35, 15 March 2022 diff hist +1,155 MAXMIX Description when not to use MAXMIX added
16 February 2022
- 13:2613:26, 16 February 2022 diff hist −14 m ML SION1 Cross reference updated to Accurate force fields
- 13:2513:25, 16 February 2022 diff hist +217 m ML SION1 Cross reference to Sparsification of local reference configurations
- 08:5608:56, 16 February 2022 diff hist −86 ML EPS LOW No edit summary
3 February 2022
- 07:1107:11, 3 February 2022 diff hist +386 ML IALGO LINREG No edit summary
21 January 2022
- 14:0514:05, 21 January 2022 diff hist −112 Energy vs volume Volume relaxations and Pulay stress →FAQ: Why is my energy vs. volume plot jagged: PREC= ACCURATE instead of High recommended. Improved language. Tag: Visual edit
- 13:5913:59, 21 January 2022 diff hist −145 Energy vs volume Volume relaxations and Pulay stress Improved wording, grammer and language
19 January 2022
- 09:3409:34, 19 January 2022 diff hist +26 PRECFOCK No edit summary Tag: Visual edit: Switched
12 January 2022
- 16:4916:49, 12 January 2022 diff hist +79 LTRIPLET No edit summary
- 07:1307:13, 12 January 2022 diff hist +100 LTRIPLET Small corrections, and comment on LTRIPLET added for spin orbit coupling.
11 January 2022
- 14:5814:58, 11 January 2022 diff hist −70 LTRIPLET No edit summary
- 14:5014:50, 11 January 2022 diff hist +1,469 LTRIPLET Extended
- 11:5111:51, 11 January 2022 diff hist +1 ML MCONF NEW →Related Tags and Sections
13 December 2021
- 09:3109:31, 13 December 2021 diff hist +57 m POTCAR No edit summary Tag: Visual edit
- 09:3009:30, 13 December 2021 diff hist +250 POTCAR Comment on modification of LEXCH Tag: Visual edit
1 December 2021
- 14:1714:17, 1 December 2021 diff hist +122 m NBLOCK No edit summary Tag: Visual edit
- 08:4108:41, 1 December 2021 diff hist +141 NBLOCK ML recommendation to set NBLOCK to 10 Tag: Visual edit
23 November 2021
- 17:2417:24, 23 November 2021 diff hist +13 m NCORE No edit summary Tag: Visual edit
- 11:5111:51, 23 November 2021 diff hist +24 m ML CX No edit summary Tag: Visual edit
- 11:5011:50, 23 November 2021 diff hist +368 ML CX Suggestions for constant temperature training added. Tag: Visual edit
17 November 2021
- 16:0616:06, 17 November 2021 diff hist +9 ML MHIS No edit summary
12 November 2021
- 09:4609:46, 12 November 2021 diff hist +113 ENCUTGWSOFT No edit summary
10 November 2021
- 11:2411:24, 10 November 2021 diff hist −35 m ALGO No edit summary
- 11:2311:23, 10 November 2021 diff hist −1 ALGO No edit summary
- 11:2311:23, 10 November 2021 diff hist −1 ALGO No edit summary
- 11:2211:22, 10 November 2021 diff hist +1 ALGO →Related Tags and Sections
- 11:2211:22, 10 November 2021 diff hist +62 ALGO No edit summary