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Combined display of all available logs of VASP Wiki. You can narrow down the view by selecting a log type, the username (case-sensitive), or the affected page (also case-sensitive).

• 16:19, 21 February 2025 Tal talk contribs moved page Construction:Best practices for Bethe-Salpeter calculations to Best practices for Bethe-Salpeter calculations
• 16:18, 21 February 2025 Tal talk contribs created page Construction:Best practices for Bethe-Salpeter calculations (Created page with "== Optimizing performance == Due to the steep scaling of the BSE method with the system size, it is important to optimize the parameters of the calculation. Here we provide recommendations that can significantly speed up the BSE calculations in VASP. Below we consider two limiting cases: small cells and large cells. === Small cells === We consider that small cells are the cells where the number of atoms doesn't exceed ''eight''. For such cells, it is typical that a larg...")
• 10:59, 21 February 2025 Tal talk contribs created page BSE theory (Redirected page to Bethe-Salpeter-equations) Tag: New redirect
• 10:54, 21 February 2025 Tal talk contribs uploaded a new version of File:Bse graph.png
• 10:47, 21 February 2025 Tal talk contribs created page File:Bse graph.png
• 10:47, 21 February 2025 Tal talk contribs uploaded File:Bse graph.png
• 15:38, 20 February 2025 Tal talk contribs created page Bethe-Salpeter equation (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...")
• 13:58, 19 February 2025 Tal talk contribs created page File:Fch xch.png
• 13:58, 19 February 2025 Tal talk contribs uploaded File:Fch xch.png
• 12:58, 18 February 2025 Kaltakm talk contribs created page Construction:MSDGW NP (Created page with "{{TAGDEF|MSDGW_NP|[integer]|2*max(NELECT/2+NIONS/2,NELECT*0.6)}} Description: Number of protected bands in mixed stochastic-deterministic compression algorithm.{{cite|altman:prl:2024}} ---- {{TAG|MSDGW_NP}} determines how many bands are protected by the mixed stochastic-deterministic compression of unoccupied bands. Bands beyond {{TAG|MSDGW_NP}} are compressed. This tag is set in combination with {{TAG|MSDGW_F}}, the constant energy ratio <math>F</math> of the compressi...")
• 12:36, 18 February 2025 Kaltakm talk contribs created page Construction:MSDGW NXI (Created page with "{{TAGDEF|MSDGW_NXI|[integer]|2}} Description: Number of pseudo orbitals per compressed energy of mixed stochastic-deterministic compression algorithm.{{cite|altman:prl:2024}} ---- {{TAG|MSDGW_NXI}} sets the number of stochastic orbitals per energy in the unprotected space beyond band {{TAG|MSDGW_NP}}. This tag is set in combination with {{TAG|MSDGW_F}}, the constant energy ratio <math>F</math> of the compression algorithm. If a positive value of {{TAG|MSDGW_F}} is found...")
• 11:26, 18 February 2025 Kaltakm talk contribs created page Construction:MSDGW F (Created page with "{{TAGDEF|MSDGW_F|[real]|-1}} Description: A positive value of {{TAG|MSDGW_F}} triggers the mixed stochastic-deterministic compression algorithm of Altman and co-workers.{{cite|altman:prl:2024}} ---- {{TAG|MSDGW_F}} is the constant energy ratio <math>F</math> of the compression algorithm. If set to a positive value, energies beyond the protected space defined by {{TAG|MSDGW_NP}} are subdivided into energy bins of width <math>\Delta E_i</math> and replaced by other energi...")
• 09:20, 18 February 2025 Karsai talk contribs moved page SCH calculations to Supercell core-hole calculations
• 09:15, 18 February 2025 Karsai talk contribs moved page XAS theory to Supercell core-hole theory
• 11:16, 17 February 2025 Hampel talk contribs created page Vaspgamma.h5 (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...")
• 10:14, 17 February 2025 Pmelo talk contribs created page File:EELS bulk Si DFT result.png (Bulk Si EEL spectrum from DFT for EELS HOWTO page)
• 10:14, 17 February 2025 Pmelo talk contribs uploaded File:EELS bulk Si DFT result.png (Bulk Si EEL spectrum from DFT for EELS HOWTO page)
• 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)