User contributions for Wolloch

15:3315:33, 27 February 2025 diff hist +1‎ Setting up an electronic minimization ‎ →‎Step-by-step instructions
15:3315:33, 27 February 2025 diff hist +35‎ Setting up an electronic minimization ‎ →‎Step-by-step instructions
15:3115:31, 27 February 2025 diff hist +260‎ Setting up an electronic minimization ‎ →‎Creating the KPOINTS file
15:2215:22, 27 February 2025 diff hist 0‎ Setting up an electronic minimization ‎No edit summary
15:2215:22, 27 February 2025 diff hist +134‎ Setting up an electronic minimization ‎ →‎Creating the KPOINTS file
15:1715:17, 27 February 2025 diff hist +464‎ Setting up an electronic minimization ‎ →‎Creating the POTCAR file
14:4814:48, 27 February 2025 diff hist +151‎ Setting up an electronic minimization ‎ →‎Example
14:4514:45, 27 February 2025 diff hist +1,976‎ Setting up an electronic minimization ‎ →‎Example
14:1914:19, 27 February 2025 diff hist +71‎ Setting up an electronic minimization ‎No edit summary
14:0614:06, 27 February 2025 diff hist +636‎ Setting up an electronic minimization ‎No edit summary

16:3516:35, 26 February 2025 diff hist +15‎ Setting up an electronic minimization ‎No edit summary
16:3516:35, 26 February 2025 diff hist 0‎ Template:Cite ‎No edit summary
16:3216:32, 26 February 2025 diff hist +118‎ Template:Cite ‎No edit summary
16:1516:15, 26 February 2025 diff hist +2,153‎ Setting up an electronic minimization ‎No edit summary
14:4414:44, 26 February 2025 diff hist +249‎ Setting up an electronic minimization ‎No edit summary
12:1312:13, 26 February 2025 diff hist +390‎ Setting up an electronic minimization ‎No edit summary
11:5711:57, 26 February 2025 diff hist +25‎ Setting up an electronic minimization ‎ →‎Step-by-step instructions
11:5211:52, 26 February 2025 diff hist +87‎ Setting up an electronic minimization ‎ →‎References

15:2215:22, 25 February 2025 diff hist +998‎ N Setting up an electronic minimization ‎ Created page with "Setting up an electronic minimization calculation using density-functional theory requires a few steps. The input files must be created or copied into the execution folder. This includes making a few choices for the '''k''' point sampling and electronic smearing, minimization algorithm, and [[:Category:Exchange-correlation functionals|exchange-correlation functionals]..."

14:2614:26, 17 January 2025 diff hist −37‎ LPARDH5 ‎No edit summary current
14:2514:25, 17 January 2025 diff hist −37‎ EFOR ‎No edit summary current

11:0411:04, 20 December 2024 diff hist +7‎ Band-decomposed charge densities ‎No edit summary current
11:0311:03, 20 December 2024 diff hist +60‎ Band-decomposed charge densities ‎ Redirected page to Partial charge densities and STM simulations Tag: New redirect
10:5910:59, 20 December 2024 diff hist +58‎ N Construction:Partial charge densities and STM simulations ‎ Wolloch moved page Construction:Partial charge densities and STM simulations to Partial charge densities and STM simulations current Tag: New redirect
10:5910:59, 20 December 2024 diff hist 0‎ m Partial charge densities and STM simulations ‎ Wolloch moved page Construction:Partial charge densities and STM simulations to Partial charge densities and STM simulations current
10:5910:59, 20 December 2024 diff hist −3‎ Partial charge densities and STM simulations ‎ →‎Step-by-step instructions for simulating an STM picture
10:5910:59, 20 December 2024 diff hist −13‎ Partial charge densities and STM simulations ‎ →‎Step-by-step instructions for simulating an STM picture
10:5710:57, 20 December 2024 diff hist 0‎ Partial charge densities and STM simulations ‎ →‎Step-by-step instructions for simulating an STM picture

14:0214:02, 18 December 2024 diff hist +377‎ LPARDH5 ‎No edit summary
13:5213:52, 18 December 2024 diff hist +297‎ PARCHG ‎No edit summary
13:5113:51, 18 December 2024 diff hist +23‎ LSEPB ‎No edit summary current
13:5113:51, 18 December 2024 diff hist +16‎ LSEPK ‎No edit summary current
13:4913:49, 18 December 2024 diff hist −7‎ LSEPB ‎ →‎Related tags and articles
11:2911:29, 18 December 2024 diff hist −7‎ KPUSE ‎ →‎Related tags and articles current
11:2911:29, 18 December 2024 diff hist −7‎ EINT ‎ →‎Related tags and articles current
11:2911:29, 18 December 2024 diff hist −7‎ NBMOD ‎ →‎Related tags and articles current Tag: Manual revert
11:2811:28, 18 December 2024 diff hist −7‎ IBAND ‎No edit summary current
11:2811:28, 18 December 2024 diff hist −14‎ LPARD ‎No edit summary current
11:2711:27, 18 December 2024 diff hist +37‎ LPARDH5 ‎No edit summary
11:2311:23, 18 December 2024 diff hist +794‎ N LPARDH5 ‎ Created page with "{{TAGDEF|LPARDH5|[logical]|.FALSE.}} Description: Determines whether partial (band and/or '''k'''-point-decomposed) charge densities are written to {{FILE|vaspout.h5}} instead of {{FILE|PARCHG}}. {{NB|mind|This tag is only available as of VASP.6.5.0.}} ---- IF {{TAG|LPARDH5}} = .TRUE., the partial charge density from a post-processing run with {{TAG|LPARD}} = .TRUE. can be analyzed with {{py4vasp}}. E.g. for the simulation of scanning tunneling microscopy (STM) images...."
11:0211:02, 18 December 2024 diff hist −5‎ Partial charge densities and STM simulations ‎ →‎Input tags for selecting and writing the partial charges
10:5810:58, 18 December 2024 diff hist +47‎ Partial charge densities and STM simulations ‎ →‎Input tags for selecting and writing the partial charges
10:5610:56, 18 December 2024 diff hist +66‎ Partial charge densities and STM simulations ‎ →‎Input tags for selecting and writing the partial charges
09:5209:52, 18 December 2024 diff hist +18‎ N Construction:EFOR ‎ Wolloch moved page Construction:EFOR to EFOR current Tag: New redirect
09:5209:52, 18 December 2024 diff hist 0‎ m EFOR ‎ Wolloch moved page Construction:EFOR to EFOR

27 February 2025

26 February 2025

25 February 2025

17 January 2025

20 December 2024

19 December 2024

18 December 2024