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• 12:46, 19 July 2022 Huebsch talk contribs created page Constrained-random-phase approximation (Redirected page to Category:Constrained-random-phase approximation) Tag: New redirect
• 12:45, 19 July 2022 Huebsch talk contribs moved page Category:CRPA to Category:Constrained-random-phase approximation
• 12:21, 19 July 2022 Miranda.henrique talk contribs created page Construction:Computing the phonon dispersion (Created page with "After computing the force constants using the finite differences or density functional perturbation theory approaches it is possible to compute the phonon dispersion as well a...")
• 12:06, 19 July 2022 Huebsch talk contribs created page Wannier functions (Redirected page to Category:Wannier functions) Tag: New redirect
• 12:04, 19 July 2022 Huebsch talk contribs moved page Category:Wannier Functions to Category:Wannier functions without leaving a redirect
• 10:47, 19 July 2022 Miranda.henrique talk contribs deleted page Category:Lattice Vibrations (content was: "== Theoretical background == *{{TAG|Electron-phonon interactions theory}}. == How to == *<math>\Gamma</math> phonons from finite differences: {{TAG|Phonons from finite differences}}. *{{TAG|Electron-phonon interactions from Monte-Carlo sampling}}. ---- Lattice Vibrations", and the only contributor was "Karsai" (talk))
• 10:33, 19 July 2022 Huebsch talk contribs deleted page Category:Many-Body Perturbation Theory (content was: "== Theory == GW and RPA are post-DFT methods used to solve the many-body problem approximatively. RPA stands for the random-phase approximation and is often used as synonym for the adiabatic connection fluctuation dissipation theorem (ACFDT). RPA/ACFDT provides access to the correlation energy of a system and can be understood in terms of Feynman diagrams as an infinite sum of all bubble diagrams, where excitonic effects (interactions between electrons and holes) are neglect...")
• 10:02, 19 July 2022 Huebsch talk contribs created page Phonons (Redirected page to Category:Phonons) Tag: New redirect
• 09:27, 19 July 2022 Miranda.henrique talk contribs created page CUTOFF MU (Created page with "{{TAGDEF|CUTOFF_MU| [real]}} {{DEF|CUTOFF_MU| 0.8 * Fermi level of a system with {{TAG|NUM_WANN}} orbitals occupied|}} Description: {{TAG|CUTOFF_MU}} Specifies a cutoff energ...")
• 09:13, 19 July 2022 Miranda.henrique talk contribs created page CUTOFF SIGMA (Created page with "{{TAGDEF|CUTOFF_SIGMA| [real]}} {{DEF|CUTOFF_SIGMA|0.1|}} Description: {{TAG|CUTOFF_SIGMA}} Specifies a broadening <math>\sigma</math> in units of eV in for the cutoff functi...")
• 09:01, 19 July 2022 Miranda.henrique talk contribs created page CUTOFF TYPE (Created page with "{{TAGDEF|CUTOFF_TYPE|erfc {{!}} gaussian {{!}} fermi}} {{DEF|CUTOFF_TYPE|erfc|}} Description: {{TAG|CUTOFF_TYPE}} chooses the type of cutoff function to be used before perfor...")
• 08:58, 19 July 2022 Jona talk contribs created page Construction:NVT ensemble (Created page with "### NVT ensemble")
• 08:47, 19 July 2022 Karsai talk contribs deleted page Category:Dielectric Properties (content was: "== Theory == *Static dielectric matrix, ion-clamped piezoelectric tensor and the Born effective charges using density functional perturbation theory: {{TAG|LEPSILON}}. *Frequency dependent dielectric properties: {{TAG|LOPTICS}}. *Berry phases and finite electric fields: {{TAG|Berry phases and finite electric fields}}. *Calculation of X-ray abpsorption spectra (XAS): {{TAG|XAS t...", and the only contributor was "Karsai" (talk))
• 08:18, 19 July 2022 Karsai talk contribs moved page Blue moon ensemble to Blue-moon ensemble
• 08:06, 19 July 2022 Vaspmaster talk contribs deleted page Programming in VASP (content was: "This page is outdated. We are working on a new style-guide. In VASP.4.X, the module ''prec'' must be included in all subroutines, and USE prec at the beginning of all subroutines. All real and complex variables must be defined as ''REAL(q)'' and ''COMPLEX(q)'' ('''never''': ''REAL'' or ''COMPLEX''). The use of ''IMPLICIT NONE'' is strongly recommended, but currently not used in all subroutines. If you do not use ''IMPLICIT NONE'', you must use IMPLICIT REAL...")
• 08:05, 19 July 2022 Vaspmaster talk contribs undeleted page Programming in VASP (4 revisions)
• 08:04, 19 July 2022 Vaspmaster talk contribs deleted page Programming in VASP (content was: "This page is outdated. We are working on a new style-guide. In VASP.4.X, the module ''prec'' must be included in all subroutines, and USE prec at the beginning of all subroutines. All real and complex variables must be defined as ''REAL(q)'' and ''COMPLEX(q)'' ('''never''': ''REAL'' or ''COMPLEX''). The use of ''IMPLICIT NONE'' is strongly recommended, but currently not used in all subroutines. If you do not use ''IMPLICIT NONE'', you must use IMPLICIT REAL...")
• 07:48, 19 July 2022 Karsai talk contribs created page Category:Dielectric properties (Created page with "== Theory == *Static dielectric matrix, ion-clamped piezoelectric tensor and the Born effective charges using density functional perturbation theory: {{TAG|LEPSILON}}. *Freq...")
• 13:28, 18 July 2022 User account Jona talk contribs was created by Vaspmaster talk contribs
• 11:44, 11 July 2022 Huebsch talk contribs deleted page Bluemoon ensemble (content was: "In general, constrained molecular dynamics generates biased statistical averages. It can be shown that the correct average for a quantity <math>a(\xi)</math> can be obtained using the formula: :<math> a(\xi)=\frac{\langle |\mathbf{Z}|^{-1/2} a(\xi^*) \rangle_{\xi^*}}{\langle |\mathbf{Z}|^{-1/2}\rangle_{\xi^*}}, </math> where <math>\langle ... \rangle_{\xi^*}</math> stands for the...", and the only contributor was "Tbucko" (talk))
• 07:54, 2 June 2022 Schlipf talk contribs created page LH5 (Created page with "{{TAGDEF|LH5|[logical]|.FALSE.}} Description: {{TAG|LH5}} determines whether the output is written to the legacy files ({{FILE|CHGCAR}}, {{FILE|CHG}}, {{FILE|WAVECAR}}) or th...")
• 07:46, 2 June 2022 Schlipf talk contribs created page LWAVEH5 (Created page with "{{TAGDEF|LWAVE|[logical]|{{TAG|LH5}}}} Description: {{TAG|LWAVEH5}} determines whether the wavefunctions are written to {{FILE|vaspwave.h5}} file at the end of a run. == Rel...")
• 07:44, 2 June 2022 Schlipf talk contribs created page LCHARGH5 (Created page with "{{TAGDEF|LCHARGH5|[logical]|{{TAG|LH5}}}} Description: {{TAG|LCHARGH5}} determines whether the charge densities are written to {{FILE|vaspwave.h5}}. == Related tags and arti...")
• 08:15, 30 May 2022 Huebsch talk contribs deleted page Construction:Parallelization (content was: "#REDIRECT Category:Parallelization", and the only contributor was "Huebsch" (talk))
• 08:15, 30 May 2022 Huebsch talk contribs moved page Construction:Parallelization to Category:Parallelization
• 08:15, 30 May 2022 Huebsch talk contribs deleted page Category:Parallelization (Deleted to make way for move from "Construction:Parallelization")
• 09:33, 25 May 2022 Huebsch talk contribs deleted page Construction:Optimizing the parallelization (content was: "#REDIRECT Optimizing the parallelization", and the only contributor was "Huebsch" (talk))
• 09:33, 25 May 2022 Huebsch talk contribs moved page Construction:Optimizing the parallelization to Optimizing the parallelization
• 09:31, 25 May 2022 Huebsch talk contribs deleted page Hybrid MPI/OpenMP parallelization (content was: "== When to use MPI + OpenMP == When is it beneficial to run with multiple OpenMP threads per MPI rank? In fact, there are not so many cases, but we can discern at least two: #On nodes with many cores (''e.g.'' 64 or more). On such nodes the parallel efficiency of VASP may be limited by the memory bandwidth and cache size per core. These problems can be (partly) alleviated by the use of OpenMP. #When running the OpenACC port of VASP on GPUs. Execut...")
• 09:22, 25 May 2022 Huebsch talk contribs moved page Construction:Combining MPI and OpenMP to Combining MPI and OpenMP
• 09:12, 25 May 2022 Huebsch talk contribs deleted page Construction:Style-guide (content was: "#REDIRECT Construction:Wiki Style Guide", and the only contributor was "Huebsch" (talk))
• 08:59, 25 May 2022 Huebsch talk contribs moved page Memory to Category:Memory
• 08:58, 25 May 2022 Huebsch talk contribs created page Memory (Created page with "'''Memory''' can be a limiting factor for VASP calculations of large systems. However, there are some tags that can significantly reduce the '''memory''' requirements and stil...")
• 14:44, 18 May 2022 Ftran talk contribs created page Band-structure calculation using meta-GGA functionals (Created page with "Band-structure calculations for hybrid functionals require multiple steps. Below we give a step-by-step introdu...")
• 14:40, 18 May 2022 Huebsch talk contribs created page Howto (Redirected page to Category:Howto) Tag: New redirect
• 12:55, 18 May 2022 Huebsch talk contribs moved page Charge density to Category:Charge density
• 12:55, 18 May 2022 Huebsch talk contribs created page Charge density (Created blank page)
• 14:23, 16 May 2022 Kaltakm talk contribs created page Construction:DMFT BASIS (Created page with "{{DISPLAYTITLE:DMFT_BASIS}} {{TAGDEF|DMFT_BASIS|MLWF {{!}} BLOCH {{!}} LOCPROJ}} Description: Specifies which basis is used for Coulomb matrix elements in CRPA calculations....")
• 13:09, 11 May 2022 Huebsch talk contribs deleted page Construction:FOCKCORR (content was: "{{TAGDEF|FOCKCORR|[integer]|1 or 2 if {{TAG|LMAXFOCKAE}}>0 }} Description: The tag {{TAG|FOCKCORR}} determines how the Coulomb convergence corrections are applied. ---- The Coulomb potential in reciprocal space :<math>V(G)=\frac{4\pi e^2}{G^2}</math> diverges for small G vectors. To alleviate this issue and improve the convergence of the exact exchange integral with respect to supercell size (or k-point mesh density) different methods have been proposed: the auxiliary func...")
• 12:52, 11 May 2022 Huebsch talk contribs moved page Construction:Band-structure calculation using hybrid functionals to Band-structure calculation using hybrid functionals without leaving a redirect
• 09:53, 10 May 2022 Huebsch talk contribs created page Construction:Band-structure calculation using hybrid functionals (Created page with "For hybrid functionals, the Hamiltonian cannot be expressed in terms of the electronic charge density alone. Instead, the Kohn-Sham orbitals...")
• 09:17, 10 May 2022 Miranda.henrique talk contribs created page KPOINTS OPT NKBATCH (Created page with "{{DISPLAYTITLE:KPOINTS_OPT_NKBATCH}} {{TAG| KPOINTS_OPT_NKBATCH}} = [integer] Default: {{TAGDEF|KPOINTS_OPT_NKBATCH|Number of k-points in the irreducible Brillouin zone of th...")
• 08:45, 10 May 2022 Ftran talk contribs created page Construction:Coulomb singularity (Created page with "dwwd")
• 08:34, 10 May 2022 Huebsch talk contribs deleted page Construction:Hybrid functionals: formalism 2 (content was: "The hybrid functionals can be categorized into two types: unscreened and range-separated (i.e., screened), as described in more details below. Note that the hybrid functionals are implemented within the generalized KS scheme{{cite|seidl:prb:96}}. Thus the total energy is minimized with respect to the orbitals (instead of the electron density), which means that the HF exchange leads...", and the only contributor was "Ftran" (talk))
• 07:41, 10 May 2022 Ftran talk contribs created page Construction:Hybrid functionals: formalism 2 (Created page with "=== Unscreened hybrid functionals === In hybrid exchange-correlation functionals, the exchange component consists of a mixing of GGA (or meta-GGA) and Hartr...")
• 07:39, 10 May 2022 Ftran talk contribs moved page Construction:Hybrid functionals: formalism to Hybrid functionals: formalism over redirect
• 07:39, 10 May 2022 Ftran talk contribs deleted redirect Hybrid functionals: formalism by overwriting (Deleted to make way for move from "Construction:Hybrid functionals: formalism")
• 07:39, 10 May 2022 Ftran talk contribs moved page Hybrid functionals: formalism to Construction:Hybrid functionals: formalism
• 11:21, 6 May 2022 Karsai talk contribs created page ML SCLC CTIFOR (Created page with "{{DISPLAYTITLE:ML_SCLC_CTIFOR}} {{TAGDEF|ML_IREG|[real]|0.8}} Description: ---- == Related tags and articles == {{TAG|ML_LMLFF}}, ---- Category:INCAR tagCategory:Mac...")
• 09:28, 6 May 2022 Huebsch talk contribs created page Construction:Best practices for machine-learned force fields (Created page with "Using the machine-learning–force-fields method, VASP can construct force fields based on ab-initio simulations. There are many asp...")