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
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
- 11:2111:21, 10 November 2021 diff hist +23 ALGO No edit summary
- 11:2011:20, 10 November 2021 diff hist +56 ALGO No edit summary
- 11:1911:19, 10 November 2021 diff hist −2 IALGO No edit summary
- 11:1611:16, 10 November 2021 diff hist −2 m ALGO No edit summary
- 11:1411:14, 10 November 2021 diff hist +2 m LDIAG No edit summary
- 08:1608:16, 10 November 2021 diff hist −1 ALGO No edit summary
- 08:1608:16, 10 November 2021 diff hist +306 ALGO No edit summary
- 08:1108:11, 10 November 2021 diff hist +14 ISMEAR No edit summary Tag: Visual edit: Switched
- 08:0908:09, 10 November 2021 diff hist +713 ISMEAR No edit summary
- 08:0008:00, 10 November 2021 diff hist +2 IALGO →Direct optimization
- 08:0008:00, 10 November 2021 diff hist +2 IALGO →RMM-DIIS
- 07:5807:58, 10 November 2021 diff hist +61 IALGO →Conjugate gradient algorithms
- 07:5407:54, 10 November 2021 diff hist −2 IALGO →Direct optimization
- 07:5407:54, 10 November 2021 diff hist +165 IALGO →Direct optimization
- 07:5007:50, 10 November 2021 diff hist +1 IALGO →RMM-DIIS
- 07:5007:50, 10 November 2021 diff hist +162 IALGO →RMM-DIIS
- 07:4607:46, 10 November 2021 diff hist +171 IALGO No edit summary Tag: Visual edit: Switched
- 07:3907:39, 10 November 2021 diff hist +2 LDIAG No edit summary Tag: Visual edit
- 07:2907:29, 10 November 2021 diff hist −17 LDIAG No edit summary Tag: Visual edit
- 07:2207:22, 10 November 2021 diff hist +295 LDIAG No edit summary Tag: Visual edit
- 07:1607:16, 10 November 2021 diff hist +70 LDIAG Added more extensive explanation Tag: Visual edit
- 07:1107:11, 10 November 2021 diff hist +72 LDIAG No edit summary
- 07:1007:10, 10 November 2021 diff hist +391 LDIAG No edit summary
- 07:0207:02, 10 November 2021 diff hist +1,067 LDIAG No edit summary
- 06:4306:43, 10 November 2021 diff hist +337 LDIAG No edit summary
8 November 2021
- 09:3609:36, 8 November 2021 diff hist +16 IALGO →Related Tags and Sections
5 November 2021
- 07:3207:32, 5 November 2021 diff hist +35 ML RCUT2 →Related Tags and Sections
- 07:3207:32, 5 November 2021 diff hist 0 ML RCUT1 →Related Tags and Sections
- 07:3107:31, 5 November 2021 diff hist +34 ML RCUT1 →Related Tags and Sections
4 November 2021
- 11:3611:36, 4 November 2021 diff hist +305 ML CX No edit summary Tag: Visual edit
- 11:3311:33, 4 November 2021 diff hist +100 ML CX No edit summary Tag: Visual edit
- 11:3011:30, 4 November 2021 diff hist −144 ML CX No edit summary Tag: Visual edit
3 November 2021
- 17:0417:04, 3 November 2021 diff hist +6 m NATURALO No edit summary Tag: Visual edit
- 17:0317:03, 3 November 2021 diff hist +85 NATURALO NATURALO = 1 updated. Works properly for partial occupancies. Tag: Visual edit
18 October 2021
- 07:1207:12, 18 October 2021 diff hist +24 Band decomposed charge densities No edit summary
- 07:1107:11, 18 October 2021 diff hist +775 Band decomposed charge densities comment on spin polarized calculations added Tag: Visual edit
23 August 2021
- 11:2511:25, 23 August 2021 diff hist +421 IBRION →{{TAG|IBRION}}=7 and 8: second derivatives, Hessian matrix, and phonon frequencies (perturbation theory).
- 11:1311:13, 23 August 2021 diff hist +22 IBRION →{{TAG|IBRION}}=7 and 8: second derivatives, Hessian matrix, and phonon frequencies (perturbation theory).
- 11:1111:11, 23 August 2021 diff hist +3 IBRION →{{TAG|IBRION}}=7 and 8: second derivatives, Hessian matrix, and phonon frequencies (perturbation theory).
- 11:0911:09, 23 August 2021 diff hist +2,662 IBRION →{{TAG|IBRION}}=7 and 8: second derivatives, Hessian matrix, and phonon frequencies (perturbation theory).
16 June 2021
- 08:5908:59, 16 June 2021 diff hist +10 LUSE VDW →Related Tags and Sections
- 08:4008:40, 16 June 2021 diff hist +106 IVDW No edit summary Tag: Visual edit: Switched
- 08:3808:38, 16 June 2021 diff hist +160 LUSE VDW No edit summary Tag: Visual edit
- 08:3408:34, 16 June 2021 diff hist +189 LUSE VDW No edit summary Tag: Visual edit
- 08:3108:31, 16 June 2021 diff hist −4 LUSE VDW No edit summary Tag: Visual edit: Switched
- 08:3008:30, 16 June 2021 diff hist −1 LUSE VDW No edit summary Tag: Visual edit
- 08:2808:28, 16 June 2021 diff hist +114 LUSE VDW rVV10 added Tag: Visual edit
- 08:2408:24, 16 June 2021 diff hist +33 LUSE VDW No edit summary Tag: Visual edit: Switched
- 08:2108:21, 16 June 2021 diff hist +18 IVDW →Related Tags and Sections
7 June 2021
- 12:5312:53, 7 June 2021 diff hist +139 m EDIFF No edit summary Tag: Visual edit
- 08:3908:39, 7 June 2021 diff hist +17 EDIFF No edit summary
- 08:3908:39, 7 June 2021 diff hist +20 m EDIFF No edit summary Tag: Visual edit
18 May 2021
- 11:5611:56, 18 May 2021 diff hist +38 m ACFDT/RPA calculations No edit summary Tag: Visual edit
- 11:5411:54, 18 May 2021 diff hist 0 m ACFDT/RPA calculations →Recipe to Calculate ACFDT-RPA Total Energies in VASP.6 Tag: Visual edit
- 11:5411:54, 18 May 2021 diff hist +187 ACFDT/RPA calculations →Recipe to Calculate ACFDT-RPA Total Energies in VASP.6 Tag: Visual edit
- 07:0507:05, 18 May 2021 diff hist +27 ACFDT/RPA calculations →Recipe to Calculate ACFDT-RPA Total Energies in VASP.6 Tag: Visual edit
- 07:0507:05, 18 May 2021 diff hist +87 ACFDT/RPA calculations →Recipe to Calculate ACFDT-RPA Total Energies in VASP.6 Tag: Visual edit
- 07:0407:04, 18 May 2021 diff hist +220 m ACFDT/RPA calculations No edit summary Tag: Visual edit
- 06:5706:57, 18 May 2021 diff hist +484 ACFDT/RPA calculations Caveats of the vasp.6 approach explained (does not work for any range separated functional). Tag: Visual edit
- 06:3206:32, 18 May 2021 diff hist −7 m ACFDT/RPA calculations →Recipe to Calculate ACFDT-RPA Total Energies in VASP.6 Tag: Visual edit
- 06:3106:31, 18 May 2021 diff hist +265 m ACFDT/RPA calculations Recipe to Calculate ACFDT-RPA Total Energies in VASP.5 Tag: Visual edit
- 06:2406:24, 18 May 2021 diff hist +870 ACFDT/RPA calculations No edit summary
- 06:1206:12, 18 May 2021 diff hist +20 m ACFDT/RPA calculations →General Recipe to Calculate ACFDT-RPA Total Energies
- 06:1106:11, 18 May 2021 diff hist +1,118 ACFDT/RPA calculations More detailed explanation how to select the new all in one mode (as well as its caveats). Discussion how to select the old vasp.5, step-by-step behavior. Tag: Visual edit
17 May 2021
- 18:1118:11, 17 May 2021 diff hist −7 m LMODELHF No edit summary Tag: Visual edit
11 May 2021
- 11:5811:58, 11 May 2021 diff hist +27 m ML ICRITERIA No edit summary Tag: Visual edit
27 April 2021
- 06:5806:58, 27 April 2021 diff hist +4 HFRCUT No edit summary Tag: Visual edit
- 06:5706:57, 27 April 2021 diff hist +17 HFRCUT →Related Tags and Sections
- 06:5506:55, 27 April 2021 diff hist +6 m HFRCUT No edit summary Tag: Visual edit
- 06:5106:51, 27 April 2021 diff hist +19 m HFALPHA No edit summary Tag: Visual edit
- 06:4706:47, 27 April 2021 diff hist +105 m HFRCUT No edit summary Tag: Visual edit
- 06:4006:40, 27 April 2021 diff hist +788 N HFALPHA Created page with "{{TAGDEF|HFALPHA|[real]|-1}} Description: {{TAG|HFALPHA}} specifies how the Coulomb kernel is approximated at G=0 when the Fock energy and the exchange potential are evaluate..."
- 06:3006:30, 27 April 2021 diff hist +9 HFRCUT No edit summary
- 06:2906:29, 27 April 2021 diff hist +9 HFRCUT No edit summary
- 06:2806:28, 27 April 2021 diff hist +1 HFRCUT No edit summary
- 06:2806:28, 27 April 2021 diff hist +95 HFRCUT No edit summary
- 06:2606:26, 27 April 2021 diff hist +2,240 HFRCUT Major rewrite with explanation of the unterlying methods. Tag: Visual edit
26 April 2021
- 09:1709:17, 26 April 2021 diff hist +281 m HFRCUT No edit summary Tag: Visual edit
16 April 2021
- 10:5310:53, 16 April 2021 diff hist +4 m ML CX No edit summary Tag: Visual edit
- 10:5110:51, 16 April 2021 diff hist +56 m ML ICRITERIA No edit summary Tag: Visual edit
- 08:5008:50, 16 April 2021 diff hist +121 ML CX No edit summary Tag: Visual edit
- 08:3808:38, 16 April 2021 diff hist +80 ML CTIFOR No edit summary Tag: Visual edit
- 08:3608:36, 16 April 2021 diff hist −22 m ML ICRITERIA →Related Tags and Sections Tag: Visual edit
- 08:3508:35, 16 April 2021 diff hist −1 m ML CX No edit summary Tag: Visual edit
- 08:3408:34, 16 April 2021 diff hist +1,114 N ML CX Created page with "{{TAGDEF|ML_FF_XMIX|[integer]|0.5}} Description: The parameter determines how the threshold ({{TAG|ML_FF_CTIFOR}}) is updated in the machine learning force field methods. -..."
- 08:2408:24, 16 April 2021 diff hist −2 m ML ICRITERIA No edit summary Tag: Visual edit
- 08:2408:24, 16 April 2021 diff hist +329 ML ICRITERIA XMIX added Tag: Visual edit
- 08:1708:17, 16 April 2021 diff hist +2 m ML CSLOPE No edit summary Tag: Visual edit
- 08:1508:15, 16 April 2021 diff hist +18 m ML ICRITERIA No edit summary Tag: Visual edit
- 08:1408:14, 16 April 2021 diff hist +285 ML MHIS No edit summary Tag: Visual edit
- 07:2007:20, 16 April 2021 diff hist −13 ML CSLOPE No edit summary Tag: Visual edit
- 07:1907:19, 16 April 2021 diff hist +335 ML CSLOPE Rewritten for clarity Tag: Visual edit
- 07:1607:16, 16 April 2021 diff hist +1 m ML CSIG No edit summary Tag: Visual edit
- 07:1507:15, 16 April 2021 diff hist +168 ML ICRITERIA Further updates reference ML_FF_SLOPE added Tag: Visual edit
- 07:1107:11, 16 April 2021 diff hist +131 ML CSIG No edit summary Tag: Visual edit
- 07:0507:05, 16 April 2021 diff hist +470 ML ICRITERIA Added more extensive description Tag: Visual edit
- 07:0007:00, 16 April 2021 diff hist +22 ML ICRITERIA →Related Tags and Sections
- 07:0007:00, 16 April 2021 diff hist +73 ML ICRITERIA Rewritten for clarity Tag: Visual edit
14 April 2021
- 17:1117:11, 14 April 2021 diff hist +20 ML CSIG →Related Tags and Sections
- 17:1017:10, 14 April 2021 diff hist +20 ML CSLOPE →Related Tags and Sections
- 17:1017:10, 14 April 2021 diff hist −1 ML ICRITERIA →Related Tags and Sections
- 17:0917:09, 14 April 2021 diff hist +21 ML ICRITERIA →Related Tags and Sections Tag: Visual edit
26 March 2021
- 06:5206:52, 26 March 2021 diff hist +86 m PRECFOCK Updated description of Single Tag: Visual edit
- 06:5006:50, 26 March 2021 diff hist +126 PREC Added description of SingleN Tag: Visual edit
- 06:4606:46, 26 March 2021 diff hist +649 PRECFOCK Added description of Single and changed order in table Tag: Visual edit
16 February 2021
- 09:2909:29, 16 February 2021 diff hist −12 m LMODELHF No edit summary Tag: Visual edit
15 February 2021
- 18:2418:24, 15 February 2021 diff hist +20 m Available PAW potentials ENMAX linked to wiki Tag: Visual edit
- 18:1918:19, 15 February 2021 diff hist −2 Available PAW potentials Checked and updated GW table. Tag: Visual edit
- 17:5817:58, 15 February 2021 diff hist +17 m Available PAW potentials No edit summary Tag: Visual edit
- 17:5517:55, 15 February 2021 diff hist +1,720 Available PAW potentials Further small updates in text. Tag: Visual edit
- 17:2317:23, 15 February 2021 diff hist −199 Available PAW potentials Update of ENMAX, removal of POTCAR files that have been removed, and changed defaults (W_pv -> W_sv) Tag: Visual edit
- 16:4016:40, 15 February 2021 diff hist +831 Available PAW potentials →Recommended potentials for DFT calculations Tag: Visual edit
29 January 2021
- 10:5710:57, 29 January 2021 diff hist +49 Bethe-Salpeter-equations calculations No edit summary