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