User contributions for Wolloch

28 February 2025

• 16:4216:42, 28 February 2025 diff hist +47‎ Construction:Setting up a DFT calculation ‎ →‎Running the calculation current
• 16:4116:41, 28 February 2025 diff hist +31‎ Construction:Stdout ‎ →‎Error and warning messages current
• 16:3816:38, 28 February 2025 diff hist +5,782‎ Construction:Stdout ‎No edit summary
• 16:1216:12, 28 February 2025 diff hist +1,502‎ Construction:Stdout ‎No edit summary
• 15:2615:26, 28 February 2025 diff hist +100‎ Construction:Setting up a DFT calculation ‎ →‎Setting up the POSCAR file
• 15:1615:16, 28 February 2025 diff hist +76‎ N File:GaAs zincblende py4vasp 2SC.png ‎ 2x2x2 Supercell of bulk zincblende GaAs. Created with py4vasp. current
• 14:1214:12, 28 February 2025 diff hist +255‎ Construction:Setting up a DFT calculation ‎ →‎Setting up the POSCAR file
• 13:4913:49, 28 February 2025 diff hist +39‎ Construction:Setting up a DFT calculation ‎No edit summary
• 13:4913:49, 28 February 2025 diff hist +1,192‎ N Construction:Stdout ‎ Created page with "The standard output of VASP has several sections. Some examples for each are given below: === No of nodes, MPI ranks, OpenMP threads, and parallelization === The first output details rank, threading, and parallelization information. E.g with OpenMP threading: running 16 mpi-ranks, with 4 threads/rank, on 1 nodes distrk: each k-point on 4 cores, 4 groups distr: one band on 1 cores, 4 groups or without OpenMP thread..."
• 10:5110:51, 28 February 2025 diff hist +192‎ Construction:Setting up a DFT calculation ‎No edit summary
• 10:2410:24, 28 February 2025 diff hist −53‎ Construction:Setting up a DFT calculation ‎ →‎Step-by-step instructions
• 08:5308:53, 28 February 2025 diff hist −84‎ OSZICAR ‎No edit summary current

27 February 2025

• 16:3816:38, 27 February 2025 diff hist +3,048‎ Construction:Setting up a DFT calculation ‎No edit summary
• 16:1916:19, 27 February 2025 diff hist +186‎ Construction:Setting up a DFT calculation ‎ →‎Example
• 16:1016:10, 27 February 2025 diff hist +158‎ Construction:Setting up a DFT calculation ‎ →‎Creating the KPOINTS file
• 16:0716:07, 27 February 2025 diff hist +27‎ Construction:Setting up a DFT calculation ‎ →‎Step-by-step instructions
• 16:0616:06, 27 February 2025 diff hist +31‎ Construction:Setting up a DFT calculation ‎ →‎Creating the KPOINTS file
• 15:5815:58, 27 February 2025 diff hist +930‎ Construction:Setting up a DFT calculation ‎No edit summary
• 15:3315:33, 27 February 2025 diff hist +1‎ Construction:Setting up a DFT calculation ‎ →‎Step-by-step instructions
• 15:3315:33, 27 February 2025 diff hist +35‎ Construction:Setting up a DFT calculation ‎ →‎Step-by-step instructions
• 15:3115:31, 27 February 2025 diff hist +260‎ Construction:Setting up a DFT calculation ‎ →‎Creating the KPOINTS file
• 15:2215:22, 27 February 2025 diff hist 0‎ Construction:Setting up a DFT calculation ‎No edit summary
• 15:2215:22, 27 February 2025 diff hist +134‎ Construction:Setting up a DFT calculation ‎ →‎Creating the KPOINTS file
• 15:1715:17, 27 February 2025 diff hist +464‎ Construction:Setting up a DFT calculation ‎ →‎Creating the POTCAR file
• 14:4814:48, 27 February 2025 diff hist +151‎ Construction:Setting up a DFT calculation ‎ →‎Example
• 14:4514:45, 27 February 2025 diff hist +1,976‎ Construction:Setting up a DFT calculation ‎ →‎Example
• 14:1914:19, 27 February 2025 diff hist +71‎ Construction:Setting up a DFT calculation ‎No edit summary
• 14:0614:06, 27 February 2025 diff hist +636‎ Construction:Setting up a DFT calculation ‎No edit summary

26 February 2025

• 16:3516:35, 26 February 2025 diff hist +15‎ Construction:Setting up a DFT calculation ‎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 Construction:Setting up a DFT calculation ‎No edit summary
• 14:4414:44, 26 February 2025 diff hist +249‎ Construction:Setting up a DFT calculation ‎No edit summary
• 12:1312:13, 26 February 2025 diff hist +390‎ Construction:Setting up a DFT calculation ‎No edit summary
• 11:5711:57, 26 February 2025 diff hist +25‎ Construction:Setting up a DFT calculation ‎ →‎Step-by-step instructions
• 11:5211:52, 26 February 2025 diff hist +87‎ Construction:Setting up a DFT calculation ‎ →‎References

25 February 2025

• 15:2215:22, 25 February 2025 diff hist +998‎ N Construction:Setting up a DFT calculation ‎ 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]..."

17 January 2025

• 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

20 December 2024

• 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

19 December 2024

• 14:4514:45, 19 December 2024 diff hist +49‎ Partial charge densities and STM simulations ‎ →‎Step-by-step instructions for simulating an STM picture
• 14:4114:41, 19 December 2024 diff hist −10‎ Partial charge densities and STM simulations ‎ →‎Step-by-step instructions for simulating an STM picture
• 14:3914:39, 19 December 2024 diff hist −17‎ Partial charge densities and STM simulations ‎ →‎Step-by-step instructions for simulating an STM picture
• 14:3814:38, 19 December 2024 diff hist −7‎ Partial charge densities and STM simulations ‎ →‎Output files