User contributions for Kresse
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
- 10:2810:28, 29 January 2021 diff hist +1 OMEGAMAX No edit summary
- 10:2210:22, 29 January 2021 diff hist 0 OMEGAMAX No edit summary
- 10:2110:21, 29 January 2021 diff hist +1 OMEGAMAX No edit summary
- 10:2110:21, 29 January 2021 diff hist +31 OMEGAMAX No edit summary
- 10:2010:20, 29 January 2021 diff hist +1 OMEGAMAX No edit summary
- 10:2010:20, 29 January 2021 diff hist +879 OMEGAMAX No edit summary
- 10:1110:11, 29 January 2021 diff hist +273 OMEGAMAX No edit summary
- 10:0910:09, 29 January 2021 diff hist +18 Bethe-Salpeter-equations calculations →Related Tags and Sections
- 10:0810:08, 29 January 2021 diff hist +682 Bethe-Salpeter-equations calculations No edit summary
- 09:4009:40, 29 January 2021 diff hist +159 Bethe-Salpeter-equations calculations No edit summary
20 January 2021
- 15:5415:54, 20 January 2021 diff hist +200 LVTOT No edit summary
- 15:5215:52, 20 January 2021 diff hist +26 LVHAR No edit summary
- 15:5015:50, 20 January 2021 diff hist −81 LOCPOT No edit summary
- 15:4815:48, 20 January 2021 diff hist +152 LOCPOT No edit summary
- 15:4615:46, 20 January 2021 diff hist −378 LOCPOT No edit summary
22 December 2020
- 11:3511:35, 22 December 2020 diff hist +624 ALGO No edit summary
17 December 2020
- 15:4215:42, 17 December 2020 diff hist +15 INCAR No edit summary
- 15:4115:41, 17 December 2020 diff hist −25 INCAR No edit summary
- 15:3815:38, 17 December 2020 diff hist +497 INCAR No edit summary