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  • 15:38, 20 February 2025 ‎Bethe-Salpeter equation (hist | edit) ‎[6,952 bytes] ‎Tal (talk | contribs) (Created page with "== Bethe-Salpeter equation == The Bethe-Salpeter equation (BSE) was first derived and applied in the context of particle physics and QED in 1951 {{cite|salpeter:pr:1951}}. The first application of BSE in solids was done by Hanke {{cite|hanke:prl:1979}}, who calculated the absorption spectrum of bulk silicon in qualitative agreement with experiment. Since then numerous works have shown successful applications of BSE for describing optical properties of materials and BSE h...")
  • 11:16, 17 February 2025 ‎Vaspgamma.h5 (hist | edit) ‎[1,847 bytes] ‎Hampel (talk | contribs) (Created page with "The {{FILE|vaspgamma.h5}} file is an input file used when {{TAG|ICHARG}}=5 is set. It is read by VASP during an electronic minimization to incorporate additional occupation changes per k-point and orbital before calculating a new charge density. The file is only read when VASP is compiled with HDF5 support enabled and the {{FILE|GAMMA}} is not present. {{Available|6.5.0}} ---- {{NB|mind|When reading and writing from and to hdf5 archive...")
  • 17:10, 12 February 2025 ‎Bethe-Salpeter equation for core excitations (hist | edit) ‎[6,341 bytes] ‎Tal (talk | contribs) (Created page with "VASP offers two approaches for calculating the X-ray Absorption Near Edge Structure ([https://en.wikipedia.org/wiki/X-ray_absorption_near_edge_structure XANES]). The supercell core-hole (SCH) method and the Bethe-Salpeter equation (BSE). Within the BSE approach, the two-particle polarizability <math>L(\mathbf{r}_1,\mathbf{r}_2,\mathbf{r}_3,\mathbf{r}_4,\omega)</math> is found by solving the equation ::<math>\bar{L}(\omega)=L_0(\omega)+L_0(\omega)(\bar{v}-W...")
  • 11:37, 28 January 2025 ‎CH AMPLIFICATION (hist | edit) ‎[560 bytes] ‎Karsai (talk | contribs) (Created page with "{{DISPLAYTITLE:CH_AMPLIFICATION}} {{TAGDEF|CH_AMPLIFICATION|[real]|1.0}} Description: This tag is used to amplify (scale) the spectrum obtained within the supercell core-hole method. ---- This feature is only available from VASP version 6.0 or higher. == Related tags and articles == {{TAG|CH_LSPEC}},{{TAG|CH_NEDOS}},{{TAG|ICORELEVEL}},{{TAG|CLNT}},{{TAG|CLN}},{{TAG|CLL}},{{TAG|CLZ}},{{TAG|CH_SIGMA}} {{sc|CH_SIGMA|Examples|Examples that use this tag}} ---- Category:...")
  • 13:08, 22 January 2025 ‎Vaspelph.h5 (hist | edit) ‎[1,956 bytes] ‎Mani (talk | contribs) (Create page)
  • 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) ‎[1,851 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|...")
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