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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
10:33, 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
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))
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...")
14:40, 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)
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...")
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))
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...")
10:33, 28 April 2022 Huebsch talk contribs moved page Construction:Machine-learned force fields to Category:Machine-learned force fields without leaving a redirect
10:33, 28 April 2022 Huebsch talk contribs deleted page Category:Machine-learned force fields (Deleted to make way for move from "Construction:Machine-learned force fields")
09:21, 28 April 2022 Huebsch talk contribs created page Construction:Machine-learned force fields (Created page with "'''Machine-learned force fields''' from ab-initio molecular dynamics (MD) allow capturing the underlying physics from first principles and sti...")
16:31, 27 April 2022 Huebsch talk contribs moved page Construction:KPOINTS to KPOINTS without leaving a redirect
16:31, 27 April 2022 Huebsch talk contribs deleted page KPOINTS (Deleted to make way for move from "Construction:KPOINTS")
14:32, 11 April 2022 Huebsch talk contribs deleted page Makefile.include nv acc+omp+mkl (content was: "<pre> # Precompiler options CPP_OPTIONS= -DHOST=\"LinuxPGI\" \ -DMPI -DMPI_BLOCK=8000 -DMPI_INPLACE -Duse_collective \ -DscaLAPACK \ -DCACHE_SIZE=4000 \ -Davoidalloc \ -Dvasp6 \ -Duse_bse_te \ -Dtbdyn \ -Dfock_dblbuf \ -D_OPENMP \ -D_OPENAC...", and the only contributor was "Vaspmaster" (talk))
14:31, 11 April 2022 Huebsch talk contribs deleted page Construction:Installing VASP.6.X.X deprecated (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 Step 0 – 4 in How to make VASP. == Requirements == For the compilation of VASP the following software is mandatory: * Fortran (at least F2008 compliant), C, and C++ compilers. * An implementation of the Message Passing Inter...")
14:06, 11 April 2022 Huebsch talk contribs created page Construction:Combining MPI and OpenMP (Created page with "VASP can be built with a combination of OpenMP threading and parallelization of MPI ranks. This is beneficial for some calculations and requires passing the desired number of...")
13:52, 11 April 2022 Huebsch talk contribs created page Construction:Optimizing the parallelization (Created page with "The best parallelization setup of a VASP calculation needs to be tested for each system, algorithm and computer architecture. Below, we offer gen...")
13:46, 11 April 2022 Huebsch talk contribs created page Transition states (Redirected page to Category:Transition States) Tag: New redirect
07:15, 11 April 2022 Huebsch talk contribs deleted page Category:Machine Learning (content was: "This section describes the methodology used for force-field generation using machine learning. One first should checkout the theoretical background {{TAG|Machine learning force field: Theory}} together with the basic description how to run the machine learning calculations {{TAG|Machine learning force field calculations: Basics}}. Then gain some hands-on experience with the follo...", and the only contributor was "Karsai" (talk))
13:49, 8 April 2022 Huebsch talk contribs created page Forces (Redirected page to Category:Forces) Tags: New redirect Visual edit: Switched
13:46, 8 April 2022 Huebsch talk contribs moved page Forces to Hellmann-Feynman forces without leaving a redirect
13:41, 8 April 2022 Huebsch talk contribs created page CRPA formalism (Redirected page to Constrained–random-phase–approximation formalism) Tag: New redirect
13:41, 8 April 2022 Huebsch talk contribs moved page Construction:Constrained random-phase approximation to Constrained–random-phase–approximation formalism without leaving a redirect
13:33, 8 April 2022 Huebsch talk contribs created page Files (Redirected page to Category:Files) Tag: New redirect
13:29, 8 April 2022 Huebsch talk contribs moved page Many-body perturbation theory to Category:Many-body perturbation theory
13:29, 8 April 2022 Huebsch talk contribs created page Many-body perturbation theory (Created page with "'''Many-body perturbation theory''' includes screening and renormalization effects beyond the density-functional theory (DFT). It is based on the Green's-function formalism an...")
12:02, 8 April 2022 Huebsch talk contribs moved page Advanced molecular-dynamics sampling to Category:Advanced molecular-dynamics sampling
12:02, 8 April 2022 Huebsch talk contribs moved page Advances molecular-dynamics sampling to Advanced molecular-dynamics sampling without leaving a redirect
12:02, 8 April 2022 Huebsch talk contribs created page Advances molecular-dynamics sampling (Created page with "In a molecular-dynamics(MD) calculation, we are often interested in rare events or specific transitions. '''Advanced molecular-dynamics sampli...") Tag: Visual edit: Switched
11:53, 8 April 2022 Huebsch talk contribs deleted page Category:Hybrids (content was: "Hybrid functionals, which mix the Hartree-Fock and Kohn-Sham theories{{cite|becke:jcp:93}}, can be more accurate than semilocal methods like GGA, in particular for nonmetallic systems. They are suited for band gap calculation for instance. Hybrid functionals are available in VASP. == Theoretical background == In hybrid functionals the exchange part consists of a linear combination of Hartree-Fock (HF) and semilocal (e.g., GGA) exchange: :<math> E_{\mathrm{xc}}^{\mathrm{hybrid...")
11:48, 8 April 2022 Huebsch talk contribs moved page Ensemble properties to Category:Ensemble properties
11:48, 8 April 2022 Huebsch talk contribs created page Ensemble properties (Created page with "In a molecular-dynamics calculation, VASP simulates a specific ensemble. In principle, any property of the system can...")
07:28, 8 April 2022 Huebsch talk contribs created page DFT+U (Redirected page to Category:DFT+U) Tag: New redirect
13:30, 7 April 2022 Huebsch talk contribs moved page Band structure to Category:Band structure
13:09, 7 April 2022 Huebsch talk contribs created page Band structure (Created page with " ==Theory== ==How to== Band structure Category:Electronic ground-state properties")