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• 10:10, 13 February 2025 Pmelo talk contribs created page Construction:Electron-energy-loss-spectrum (Created page with "Intro on EELS _TOC_ =EELS from DFT= =Accounting for electron-hole interaction= ==EELS from TDDFT== ==EELS from MBPT== =Calculations at finite momentum= =Plotting using a script= =Plotting using py4vasp=")
• 17:10, 12 February 2025 Tal talk contribs created page Bethe-Salpeter equation for core excitations (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...")
• 14:06, 12 February 2025 Csheldon talk contribs created page Construction:JCARBZ (Redirected page to JCARBX) Tag: New redirect
• 14:06, 12 February 2025 Csheldon talk contribs created page Construction:JCARBY (Redirected page to JCARBX) Tag: New redirect
• 14:05, 12 February 2025 Csheldon talk contribs created page Construction:JCARBX (Created page with "To be written")
• 13:24, 12 February 2025 Csheldon talk contribs created page Construction:LWRTCUR (Created page with "{{TAGDEF|LWRTCUR|.TRUE. {{!}} .FALSE. | .FALSE.}} Description: The {{TAG|LWRTCUR}} calculates the electronic current ---- For {{TAG|LWRTCUR}}=.TRUE., the electronic current is printed out to {{TAG|JCARBX}}, {{TAG|JCARBY}}, and {{TAG|JCARBZ}}. The EFG tensors are symmetric. The principal components ''V''_ii and asymmetry parameter η are printed for each atom. Following convention the principal components ''V''_ii are ordered such that: :<math...")
• 08:33, 11 February 2025 Huebsch talk contribs moved page Construction:LDMATRIX to LDMATRIX without leaving a redirect
• 08:21, 11 February 2025 Huebsch talk contribs deleted page Construction:TODO (content was: "Feel free to add to do's related to the VASP Wiki below! ==VASP Wiki backlog== * Biased molecular dynamics: write short introduction on Category page, split the linked article in a theory article and a How-to article, add more details to those articles * check pages in Category:Memory and create helpful howto's * Understand what is the option GGA=CO (related to Coulomb hole apparently) and decide what to do with it. * Explain memory requirements for different algorith...")
• 08:04, 11 February 2025 Huebsch talk contribs created page Construction:LDMATRIX (Created page with "{{TAGDEF|LDMATRIX|.TRUE. {{!}} .FALSE. | .FALSE.}} Description: Computes the zero-field splitting (ZFS) matrix. ---- To compute the zero-field-splitting (ZFS) tensor due to spin-spin interactions in a collinear magnetic calculation ({{TAGO|ISPIN|2}}), set: {{TAGBL|LDMATRIX}} = True # sets default {{TAGBL|LHFCALC}} = True ; {{TAGBL|AEXX}}=0.0 The ZFS arises from spin-spin interactions between unpaired electrons in a high-spin state with a total spin <math> S \ge...")
• 12:30, 7 February 2025 Huebsch talk contribs moved page Construction:Time-evolution to Time-evolution algorithm without leaving a redirect
• 10:52, 5 February 2025 Huebsch talk contribs deleted page Construction:Installing VASP.6.X.X (content was: "As a [https://vasp.at| license holder], you can download the source code of VASP from the [https://vasp.at| VASP Portal]. If your system fulfills the requirements, you can install VASP.6.X.X by following the steps below. There is a separate guide to installing VASP.5.X.X. == Requirements == For the compilat...", and the only contributor was "Singraber" (talk))
• 10:52, 5 February 2025 Huebsch talk contribs deleted page Construction:VASPML Fortran-Interface (content was: "There is an implementation of vaspml written in c++. Currently, the vasp/c++ interface is only available in the developer's version. The implementation of vaspml can only be executed in the {{TAGO|ML_MODE|RUN}}, when refitting was done beforehand with {{TAGO|ML_MODE|REFIT}}. Currently, the c++ version of vaspml does not support all features of Fortran vaspml. Right now the vaspml c++ c...", and the only contributor was "Jona" (talk))
• 11:37, 28 January 2025 Karsai talk contribs created page CH AMPLIFICATION (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:...")
• 13:22, 24 January 2025 Karsai talk contribs deleted page Construction:Memory requirement for machine-learned force fields (content was: "The machine learning code is parallelized using MPI. It is most efficient if scaLAPACK is used since storing (and working on) large matrices, in particular the design matrix, will then be distributed over the MPI ranks. However, a LAPACK-only version exists as well. In the latter case, only a few matrices are stored in a distributed fashion, so due to the high memory demand, the...", and the only contributor was "Karsai" (talk))
• 13:07, 24 January 2025 Karsai talk contribs created page Construction:ML NCSHMEM (Created page with "{{TAGDEF|ML_NCSHMEM|[integer]|-1 }} Description: {{TAG|ML_NCSHMEM}} determines the number of compute cores sharing the memory in MPI in machine-learning force fields. ---- By default when compiled with -Duse_shmem all cores within a node share memory. To disable share memory set NCSHMEM=1. == Related tags and articles == Shared memory, {{TAG|ML_LMLFF}} {{sc|ML_NCSHMEM|Examples|Examples that use this tag}} ---- Category:INCAR tagCategory:Machine-learned for...")
• 08:36, 24 January 2025 Singraber talk contribs moved page Construction:Running machine-learned force fields in LAMMPS to Running machine-learned force fields in LAMMPS
• 08:35, 24 January 2025 Singraber talk contribs moved page Construction:VASPML LAMMPS Interface to Construction:Running machine-learned force fields in LAMMPS
• 08:34, 24 January 2025 Singraber talk contribs moved page Construction:ML LIB to ML LIB
• 08:33, 24 January 2025 Singraber talk contribs moved page Construction:VASPml library to VASPml library
• 14:28, 23 January 2025 Mani talk contribs created page File:Elphon-workflow.png (Depicts two different workflows for the perturbative electron-phonon code.)
• 14:28, 23 January 2025 Mani talk contribs uploaded File:Elphon-workflow.png (Depicts two different workflows for the perturbative electron-phonon code.)
• 14:14, 23 January 2025 Mani talk contribs created page File:Elphon-workflow.pdf (Depicts two different workflows for the perturbative electron-phonon code.)
• 14:14, 23 January 2025 Mani talk contribs uploaded File:Elphon-workflow.pdf (Depicts two different workflows for the perturbative electron-phonon code.)
• 13:08, 22 January 2025 Mani talk contribs created page Vaspelph.h5 (Create page)
• 11:28, 22 January 2025 Singraber talk contribs created page Construction:ML LIB (Created page with "{{DISPLAYTITLE:ML_LIB}} {{TAGDEF|ML_LIB|[logical]}} {{DEF|ML_LIB|.TRUE.|if compiled with VASPml library |.FALSE.|else}} Description: {{TAG|ML_LIB}} enables/disables the use of the VASPml C++ library for machine-learning features. {{Available|6.5.0}} ---- ==First section== == Related tags and articles== {{TAG|ML_LMLFF}}, {{TAG|ML_MODE}} {{sc|ML_LIB|Examples|Examples that use this tag}} == References == <references/> ---- Contents <!-- Link to cat...")
• 13:59, 17 January 2025 Mani talk contribs created page Template:Available (Create template for availability since version)
• 11:00, 7 January 2025 Huebsch talk contribs created page Meta-GGA (Redirected page to Category:Meta-GGA) Tag: New redirect
• 10:58, 7 January 2025 Huebsch talk contribs moved page Construction:LNOAUGXC to LNOAUGXC without leaving a redirect
• 15:08, 20 December 2024 Mani talk contribs created page ELPH TRANSPORT (Create page)
• 14:58, 20 December 2024 Mani talk contribs created page ELPH MODE (Create page)
• 10:59, 20 December 2024 Wolloch talk contribs moved page Construction:Partial charge densities and STM simulations to Partial charge densities and STM simulations
• 07:25, 20 December 2024 Huebsch talk contribs created page LSFBXC (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 Mani talk contribs created page KPOINTS OPT MODE (Create page)
• 16:06, 19 December 2024 Mani talk contribs created page ELPH PREPARE (Create page)
• 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...")
• 18:06, 18 December 2024 Mani talk contribs created page ELPH POT FFT MESH (Create page)
• 17:46, 18 December 2024 Mani talk contribs created page ELPH POT LATTICE (Create page)
• 16:36, 18 December 2024 Mani talk contribs created page ELPH POT GENERATE (Create page)
• 15:25, 18 December 2024 Schlipf talk contribs moved page Construction:PLUGINS/STRUCTURE to PLUGINS/STRUCTURE
• 15:08, 18 December 2024 Mani talk contribs created page ELPH TRANSPORT EMAX (Create page)
• 15:07, 18 December 2024 Mani talk contribs created page ELPH TRANSPORT EMIN (Create page)
• 14:42, 18 December 2024 Karsai talk contribs deleted page Construction:ML ICRITERIA (content was: "{{DISPLAYTITLE:ML_ICRITERIA}} {{TAGDEF|ML_ICRITERIA|[integer]}} {{DEF|ML_ICRITERIA|3|if {{TAG|ML_MODE}} {{=}} SELECT and {{TAG|ML_CALGO}} {{=}} 1|1| if {{TAG|ML_MODE}} !{{=}} SELECT and {{TAG|ML_CALGO}} {{=}} 1|0|if {{TAG|ML_CALGO}}{{=}} 0 }} Description: Decides how the error threshold ({{TAG|ML_CTIFOR}}) is updated within the machine learning force field method. {{TAG|ML_CTIF...", and the only contributor was "Karsai" (talk))
• 14:41, 18 December 2024 Karsai talk contribs deleted page Construction:ML CTIFOR (content was: "{{DISPLAYTITLE:ML_CTIFOR}} {{DEF|ML_CTIFOR|0.002|if {{TAG|ML_CALGO}} {{=}} 0|0.02|if {{TAG|ML_CALGO}} {{=}} 1}} Description: This flag sets the threshold for the error estimation in the machine learning force field method. ---- The use of this tag in combination with the learning algorithms is described here: Machine learning force field calculations: Basics#Sampling of traini...", and the only contributor was "Karsai" (talk))
• 14:39, 18 December 2024 Karsai talk contribs deleted page Construction:ML CALGO (content was: "{{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....", and the only contributor was "Karsai" (talk))
• 14:39, 18 December 2024 Karsai talk contribs created page ML CALGO (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...")
• 14:39, 18 December 2024 Karsai talk contribs deleted page Construction:ML IERR (content was: "{{DISPLAYTITLE:ML_IERR}} {{TAGDEF|ML_IERR|[integer]|0}} Description: Calculation and output frequency of error estimates for {{TAG|ML_MODE}}=''RUN'' computations. ---- This tag sets the interval in units of molecular-dynamics steps at which the error estimates are written to the {{TAG|ML_LOGFILE}}. The error estimate is computed by utilizing the spilling factor if a refit with {{TAG|ML_MODE}}=''REFIT'' was done. The Ma...")
• 14:34, 18 December 2024 Karsai talk contribs deleted page Construction:Best practices for machine-learned force fields (content was: "Using the machine-learning-force-fields method, VASP can construct force fields based on ab-initio simulations. When constructing, testing, re-learning, and applying a force field, many aspects must be carefully considered. Some best practices are listed here, but note that the list is not exhaustive and the method has not yet been appli...", and the only contributor was "Karsai" (talk))