New pages
- 15:08, 20 December 2024 ELPH TRANSPORT (hist | edit) [1,038 bytes] Mani (talk | contribs) (Create page)
- 14:58, 20 December 2024 ELPH MODE (hist | edit) [1,850 bytes] Mani (talk | contribs) (Create page)
- 07:25, 20 December 2024 LSFBXC (hist | edit) [1,022 bytes] Huebsch (talk | contribs) (Created page with "{{TAGDEF| LSFBXC |.TRUE. {{!}} .FALSE.|.FALSE.}} Description: Removes sources and drains from the exchange-correlation B field. ---- With {{TAG|LSFBXC}}=T, the sources and drains are removed from the exchange-correlation (XC) B field{{cite|sharma:jctc:2018}} at each step of the electronic minimization. Thus, any XC potential can be constrained to correspond to a Maxwellian magnetic field at the cost of becoming a potential-only XC functional, sinc...")
- 16:24, 19 December 2024 KPOINTS OPT MODE (hist | edit) [1,011 bytes] Mani (talk | contribs) (Create page)
- 16:06, 19 December 2024 ELPH PREPARE (hist | edit) [1,122 bytes] Mani (talk | contribs) (Create page)
- 08:18, 19 December 2024 LSYNCH5 (hist | edit) [668 bytes] Schlipf (talk | contribs) (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 PLUGINS/MACHINE LEARNING (hist | edit) [1,821 bytes] Schlipf (talk | contribs) (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...")
- 18:06, 18 December 2024 ELPH POT FFT MESH (hist | edit) [1,173 bytes] Mani (talk | contribs) (Create page)
- 17:46, 18 December 2024 ELPH POT LATTICE (hist | edit) [1,410 bytes] Mani (talk | contribs) (Create page)
- 16:36, 18 December 2024 ELPH POT GENERATE (hist | edit) [1,051 bytes] Mani (talk | contribs) (Create page)
- 15:08, 18 December 2024 ELPH TRANSPORT EMAX (hist | edit) [967 bytes] Mani (talk | contribs) (Create page)
- 15:07, 18 December 2024 ELPH TRANSPORT EMIN (hist | edit) [963 bytes] Mani (talk | contribs) (Create page)
- 14:39, 18 December 2024 ML CALGO (hist | edit) [1,133 bytes] Karsai (talk | contribs) (Created page with "{{DISPLAYTITLE:ML_CALGO}} {{TAGDEF|ML_CALGO|[integer]|0}} Description: Chooses error estimation type for on-the-fly training or reselection of local referenc configurations. ---- This tag chooes which algorithm is employed for the error estimation in {{TAG|ML_MODE}}=''TRAIN'' or ''SELECT''. The following two choices are available: *{{TAG|ML_CALGO}}=0: Bayesian error estimation. Constant or variable threshold. Default. *{{TAG|ML_CALGO}}=1: Spilling factor. Constant thr...")
- 11:23, 18 December 2024 LPARDH5 (hist | edit) [1,171 bytes] Wolloch (talk | contribs) (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....")
- 10:18, 18 December 2024 FMP DIRECTION (hist | edit) [789 bytes] Jona (talk | contribs) (Created page with "{{DISPLAYTITLE:FMP_DIRECTION}} {{TAGDEF|FMP_DIRECTION|1 {{!}} 2 {{!}} 3 | 3}} Description: Index of the lattice vector <math>\mathbf{a}_i</math> along which the temperature gradient is created in the (Müller-Plathe method). ----- {{TAG|FMP_DIRECTION}} defines the index of the lattice vector <math>\mathbf{a}_i</math> along which the gradient <math>\partial T/\partial \mathbf{a}_i </math> is created during the reverse nonequilibrium molecular-dynamics run using the...")
- 10:17, 18 December 2024 FMP PERIOD (hist | edit) [613 bytes] Jona (talk | contribs) (Created page with "{{DISPLAYTITLE:FMP_PERIOD}} {{TAGDEF|FMP_PERIOD|integer | 10}} Description: Number of time steps between two swapping events in the Müller-Plathe method. ----- This tag defines how many MD steps are done between two consecutive velocity-swapping events. The period is counted in MD steps and not in simulation time. {{NB|mind|This tag will only be available from VASP 6.4.4}} == Related tags and articles == Müller-Plathe method, {{TAG|FMP_ACTIVE}}, {{TAG|FMP_DI...")
- 10:16, 18 December 2024 Müller-Plathe method (hist | edit) [400,480 bytes] Jona (talk | contribs) (Created page with "The thermal conductivity <math>\lambda</math> can be obtained by Fourier's law <math> \mathbf{J} = -\lambda \nabla T </math>, where <math>\mathbf{J}</math> is the heat-flux vector and <math> \nabla T=\partial T/\partial \mathbf{a}_i</math> is the temperature gradient. In reverse nonequilibrium molecular dynamics proposed by Müller-Plathe{{Cite|mueller-plathe:jcp:1997}}, a temperature gradient (<math>\partial T/\partial \mathbf{a}_i </math>) along selected lattice axi...")
- 10:14, 18 December 2024 FMP SNUMBER (hist | edit) [754 bytes] Jona (talk | contribs) (Created page with "{{DISPLAYTITLE:FMP_SNUMBER}} {{TAGDEF|FMP_SNUMBER|integer | 10}} Description: Number of slabs perpendicular to the temperature gradient in the Müller-Plathe method. ----- {{TAG|FMP_SNUMBER}} defines the number of slabs perpendicular to the lattice vector <math>\mathbf{a}_i</math> along which the gradient <math>\partial T/\partial \mathbf{a}_i </math> is created during the reverse nonequilibrium molecular dynamics run using the Müller-Plathe method. {{NB|mind...")
- 10:13, 18 December 2024 FMP SWAPNUM (hist | edit) [709 bytes] Jona (talk | contribs) (Created page with "{{DISPLAYTITLE:FMP_SWAPNUM}} {{TAGDEF|FMP_SWAPNUM|integer | 1}} Description: Number of pairs that are exchanged in a single swapping event in the Müller-Plathe method. ----- {{TAG|FMP_SWAPNUM}} defines the number of pairs of particles exchanged in a single swapping event of the reverse nonequilibrium molecular dynamics run using the Müller-Plathe method. Only the particles of the same type are selected. {{NB|mind|This tag will only be available from VASP 6....")
- 10:12, 18 December 2024 FMP ACTIVE (hist | edit) [760 bytes] Jona (talk | contribs) (Created page with "{{DISPLAYTITLE:FMP_ACTIVE}} {{TAGDEF|FMP_ACTIVE|logical (aray)}} {{DEF|FMP_ACTIVE|NIONS * False|}} Description: Select which atom types in the {{FILE|POSCAR}}-file participate in swapping within the Müller-Plathe method. ----- {{TAG|FMP_ACTIVE}} specifies whether or not (.TRUE. or .FALSE., respectively) an atomic type allowed for swapping within the Müller-Plathe method. One item for each of the atomic types defined in {{FILE|POSCAR}} must be supplied. {{NB|...")