User contributions for Schlipf
15 October 2024
- 09:1109:11, 15 October 2024 diff hist −4,022 Construction:IBRION No edit summary
- 09:0809:08, 15 October 2024 diff hist −7,118 Construction:IBRION No edit summary
- 09:0509:05, 15 October 2024 diff hist +11,264 N Structure optimization Created page with "=== RMM-DIIS ({{TAG|IBRION}}=1) === For {{TAG|IBRION}}=1, a quasi-Newton (variable metric) algorithm is used to relax the ions into their instantaneous groundstate. The forces and the stress tensor are used to determine the search directions for finding the equilibrium positions (the total energy is not taken into account). This algorithm is very fast and efficient close to local minima, but fails badly if the initial positions are a bad guess (use {{TAG|IBRION}}=2 in t..."
14 October 2024
- 11:5711:57, 14 October 2024 diff hist −1,948 Construction:IBRION No edit summary
- 11:5511:55, 14 October 2024 diff hist −7,296 Construction:IBRION No edit summary
- 11:5411:54, 14 October 2024 diff hist +7,928 Construction:IBRION →Structure optimization
- 10:0610:06, 14 October 2024 diff hist +552 Construction:IBRION No edit summary
- 09:3809:38, 14 October 2024 diff hist +1,945 Construction:IBRION No edit summary
- 08:3708:37, 14 October 2024 diff hist +9 Construction:IBRION No edit summary
- 08:3608:36, 14 October 2024 diff hist +15,866 N Construction:IBRION Created page with "{{TAGDEF|IBRION|-1 {{!}} 0 {{!}} 1 {{!}} 2 {{!}} 3 {{!}} 5 {{!}} 6 {{!}} 7 {{!}} 8 {{!}} 40 {{!}} 44}} {{DEF|IBRION|-1|for {{TAG|NSW}}{{=}}−1 or 0|0|else}} Description: {{TAG|IBRION}} determines how the ions are updated and moved. ---- For {{TAG|IBRION}}=0, a molecular dynamics is performed, whereas all other algorithms are destined for relaxations into a local energy minimum. For difficult relaxation problems it is recommended to use the conjugate gradient algori..."
13 June 2024
- 20:1420:14, 13 June 2024 diff hist +1 DFT-D2 →Related tags and articles current
- 20:1320:13, 13 June 2024 diff hist +11 DFT-D2 →Related tags and articles
- 20:1220:12, 13 June 2024 diff hist +4 VDW S8 No edit summary current
- 20:1220:12, 13 June 2024 diff hist +4 VDW S6 No edit summary
- 20:1220:12, 13 June 2024 diff hist +4 Precompiler options →-DDFTD4
- 20:1120:11, 13 June 2024 diff hist +4 Makefile.include →DFT-D4 (optional)
- 20:1020:10, 13 June 2024 diff hist +30 DFT-D4 →Usage
- 20:0820:08, 13 June 2024 diff hist −1 DFT-D4 No edit summary
- 20:0720:07, 13 June 2024 diff hist −15 DFT-D4 →Usage
- 20:0620:06, 13 June 2024 diff hist +43 DFT-D4 No edit summary
- 20:0520:05, 13 June 2024 diff hist +951 DFT-D4 No edit summary
- 19:5319:53, 13 June 2024 diff hist +1 IVDW →Related tags and articles
- 19:5319:53, 13 June 2024 diff hist +15 IVDW No edit summary
- 19:4719:47, 13 June 2024 diff hist +19 DFT-D4 No edit summary
- 19:4719:47, 13 June 2024 diff hist +32 DFT-D4 No edit summary
- 13:1613:16, 13 June 2024 diff hist +97 Category:Electronic ground-state properties No edit summary current
- 13:1613:16, 13 June 2024 diff hist +74 N File:Work function.png Average potential perpendicular to the surface of the system current
- 10:3510:35, 13 June 2024 diff hist +80 Category:Electronic ground-state properties →Properties of orbitals
- 10:3510:35, 13 June 2024 diff hist +67 N File:Band.jpg Band structure plot of energy eigenvalues of orbitals current
- 10:2310:23, 13 June 2024 diff hist +12 DFT-D3 →Related tags and articles
- 10:2210:22, 13 June 2024 diff hist +2 DFT-D4 →Usage Tag: Visual edit
- 07:4507:45, 13 June 2024 diff hist +15 VDW A2 No edit summary current
- 07:4307:43, 13 June 2024 diff hist +15 VDW A1 No edit summary current
- 07:4307:43, 13 June 2024 diff hist +15 VDW A1 No edit summary
- 07:4107:41, 13 June 2024 diff hist −1 DFT-D4 No edit summary
- 07:4007:40, 13 June 2024 diff hist +372 DFT-D4 No edit summary
- 07:3907:39, 13 June 2024 diff hist +555 Template:Cite No edit summary
12 June 2024
- 10:2210:22, 12 June 2024 diff hist +626 DFT-D4 No edit summary
- 10:0210:02, 12 June 2024 diff hist +11 VDW S8 →Related tags and articles
- 10:0210:02, 12 June 2024 diff hist +12 VDW S6 →Related tags and articles
- 09:5309:53, 12 June 2024 diff hist +133 Category:Van der Waals functionals →How to
- 09:4809:48, 12 June 2024 diff hist +191 N DFT-D4 Created page with "== Related tags and articles == {{TAG|VDW_S6}}, {{TAG|VDW_S8}}, {{TAG|VDW_A1}}, {{TAG|VDW_A2}}, DFT-D3 Category:Exchange-correlation functionalsCategory:Van der Waals functionals"
- 09:4409:44, 12 June 2024 diff hist +4 Category:Exchange-correlation functionals →How to
- 09:3309:33, 12 June 2024 diff hist +1 Category:Electronic ground-state properties →Properties of orbitals Tag: Visual edit
- 09:2909:29, 12 June 2024 diff hist +28 Category:Electronic ground-state properties →Properties on the grid
- 09:0809:08, 12 June 2024 diff hist +4 Category:Electronic ground-state properties No edit summary
- 09:0709:07, 12 June 2024 diff hist +472 Category:Electronic ground-state properties No edit summary
- 09:0309:03, 12 June 2024 diff hist +47 IDIPOL →Related tags and articles
- 08:5308:53, 12 June 2024 diff hist +47 Computing the work function →Related tags and articles current
11 June 2024
- 12:2212:22, 11 June 2024 diff hist +1,270 Category:Electronic ground-state properties No edit summary