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13:23, 19 December 2024 Schlipf talk contribs created page File:Exciton.png
13:23, 19 December 2024 Schlipf talk contribs uploaded File:Exciton.png
08:18, 19 December 2024 Schlipf talk contribs created page LSYNCH5 (Created page with "{{TAGDEF|LSYNCH5|[logical]|.FALSE.}} Description: {{TAG|LSYNCH5}} determines whether the output in {{FILE|vaspout.h5}} is always synchronized with the VASP code. ----- If you set this flag, VASP will enable single-writer-multiple-reader mode for the HDF5 file. This allows you to monitor the output using {{py4vasp}} while the calculation is still running. {{NB|mind|Synchronizing the HDF5 file continuously comes with a computational cost. Please do your own testing whet...")
08:07, 19 December 2024 Schlipf talk contribs created page PLUGINS/MACHINE LEARNING (Created page with "{{TAGDEF|PLUGINS/MACHINE_LEARNING| .True. {{!}} .False.|.False.}} Description: {{TAG|PLUGINS/MACHINE_LEARNING}} calls the Python plugin for the machine learning interface for each ionic relaxation step ---- When {{TAG|PLUGINS/MACHINE_LEARNING}}=.TRUE., VASP calls the <code>machine_learning</code> Python function at the end of each ionic relaxation step. You can use this tag to replace VASP forces and the stress tensor to represent an external machine-learned interatom...")
15:25, 18 December 2024 Schlipf talk contribs moved page Construction:PLUGINS/STRUCTURE to PLUGINS/STRUCTURE
10:51, 18 December 2024 Schlipf talk contribs created page Template:WARN PLUGINS CONSTANTS (Created page with "{{NB| warning | You should not make modifications to quantities in <code>constants</code>. We implemented some safeguards to prevent accidental modifications. Intentional changes will lead to erratic behavior because we may change the VASP code assuming these quantities are constant.}}")
10:47, 18 December 2024 Schlipf talk contribs moved page Construction:PLUGINS/LOCAL POTENTIAL to PLUGINS/LOCAL POTENTIAL
09:53, 18 December 2024 Schlipf talk contribs moved page Construction:PLUGINS/FORCE AND STRESS to PLUGINS/FORCE AND STRESS
09:53, 18 December 2024 Schlipf talk contribs moved page Construction:Plugins to Plugins
11:06, 18 October 2024 Schlipf talk contribs moved page VASP Wiki:Structure optimization to Structure optimization
11:05, 18 October 2024 Schlipf talk contribs moved page Construction:Structure optimization to VASP Wiki:Structure optimization
12:45, 15 October 2024 Schlipf talk contribs created page File:Structure optimization.png
12:45, 15 October 2024 Schlipf talk contribs uploaded File:Structure optimization.png
09:05, 15 October 2024 Schlipf talk contribs created page Construction: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...")
08:36, 14 October 2024 Schlipf talk contribs created page 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...")
13:16, 13 June 2024 Schlipf talk contribs created page File:Work function.png (Average potential perpendicular to the surface of the system)
13:16, 13 June 2024 Schlipf talk contribs uploaded File:Work function.png (Average potential perpendicular to the surface of the system)
10:35, 13 June 2024 Schlipf talk contribs created page File:Band.jpg (Band structure plot of energy eigenvalues of orbitals)
10:35, 13 June 2024 Schlipf talk contribs uploaded File:Band.jpg (Band structure plot of energy eigenvalues of orbitals)
09:48, 12 June 2024 Schlipf talk contribs created page 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 functionals Category:Van der Waals functionals")
15:43, 10 June 2024 Schlipf talk contribs created page Category:Potential (Created page with "Category:Electronic ground-state properties")
07:08, 10 June 2024 Schlipf talk contribs created page Template:Py4vasp (Created page with "<noinclude> Hello, World! </noinclude>")
10:22, 20 October 2023 Schlipf talk contribs moved page Improved Dimer Method to Improved dimer method
09:56, 20 October 2023 Schlipf talk contribs moved page Construction:Command line arguments to Command-line arguments
09:49, 20 October 2023 Schlipf talk contribs moved page Category:Transition States to Category:Transition states
08:38, 20 October 2023 Schlipf talk contribs moved page Category:Elastic band method to Nudged elastic bands
11:09, 18 October 2023 Schlipf talk contribs created page Construction:Nudged elastic bands (Created page with "The nudged elastic band (NEB) method[1][2] is a technique used to calculate energy barriers in VASP. When employing this method, the SPRING parameter is set to a negative valu...")
10:40, 18 October 2023 Schlipf talk contribs created page Construction:IMAGES (Created page with "{{TAGDEF|IMAGES|[integer]|0}} Description: {{TAG|IMAGES}} defines how many instances of VASP are started. These instances execute VASP calculations in separate directories 01...")
09:30, 18 October 2023 Schlipf talk contribs created page Construction:Command line arguments (Created page with "== --cpp-options / -c == == --dry-run / -n == == --link-line / -l == == --version / -v ==")
11:44, 17 October 2023 Schlipf talk contribs created page File:Bandgap.png (Illustrates how the relative position of two bands changes a system from a semiconductor to a metal.)
11:44, 17 October 2023 Schlipf talk contribs uploaded File:Bandgap.png (Illustrates how the relative position of two bands changes a system from a semiconductor to a metal.)
11:39, 17 October 2023 Schlipf talk contribs created page File:Bandgap.pdf (Illustrates how the relative position of two bands changes a system from a semiconductor to a metal.)
11:39, 17 October 2023 Schlipf talk contribs uploaded File:Bandgap.pdf (Illustrates how the relative position of two bands changes a system from a semiconductor to a metal.)
11:34, 17 October 2023 Schlipf talk contribs created page Construction:BANDGAP (Created page with "{{TAGDEF|BANDGAP|COMPACT {{!}} WEIGHT {{!}} KPOINT|COMPACT}} Description: {{TAG|BANDGAP}} determines the verbosity of the output for reporting the bandgap to the OUTCAR file....")
20:49, 12 May 2023 Schlipf talk contribs created page Template:SNIPPET (Created page with "<includeonly><div class="snippet"> {{{1}}} {{{2}}} </div></includeonly><noinclude> == Example == {{SNIPPET| running on 8 total cores distrk: each k-point on 8 cores,...")
20:47, 12 May 2023 Schlipf talk contribs created page Template:Stdout (Created page with ":{| cellpadding="5" cellspacing="0" border="1" |N|| iteration count |- |E|| total energy |- |dE|| change of total energy |- |d eps|| change of the eigenvalues (fixed potentia...")
14:28, 20 February 2023 Schlipf talk contribs moved page VASP Wiki:EFERMI to EFERMI
14:27, 20 February 2023 Schlipf talk contribs moved page Construction:EFERMI to Vaspwiki:EFERMI
07:55, 26 July 2022 Schlipf talk contribs created page File:Bad process binding.png
07:55, 26 July 2022 Schlipf talk contribs uploaded File:Bad process binding.png
07:55, 26 July 2022 Schlipf talk contribs created page File:Good process binding.png
07:55, 26 July 2022 Schlipf talk contribs uploaded File:Good process binding.png
07:41, 26 July 2022 Schlipf talk contribs created page File:Communication2.png
07:41, 26 July 2022 Schlipf talk contribs uploaded File:Communication2.png
07:40, 26 July 2022 Schlipf talk contribs uploaded a new version of File:Communication.png
07:35, 26 July 2022 Schlipf talk contribs created page File:Communication.png
07:35, 26 July 2022 Schlipf talk contribs uploaded File:Communication.png
15:30, 19 July 2022 Schlipf talk contribs created page LUSENCCL (Created page with "{{TAGDEF|LUSENCCL|[integer]|1 }} Description: {{TAG|LUSENCCL}} allows to deactivate the NVIDIA Collective Communications Library (NCCL) during runtime when the code was compi...")
15:26, 19 July 2022 Schlipf talk contribs created page NCSHMEM (Created page with "{{TAGDEF|NCORE|[integer]|1 }} Description: {{TAG|NCSHMEM}} determines the number of compute cores sharing the memory. ---- Category:Performance Category:VASP6Categ...")
15:14, 19 July 2022 Schlipf talk contribs created page NCORES PER BAND (Created page with "{{TAGDEF|NCORES_PER_BAND|[integer]|1}} Description: {{TAG|NCORES_PER_BAND}} determines the number of compute cores that work on an individual orbital. {{NB|deprecated|Use the...")