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09:42, 7 April 2022 Huebsch talk contribs moved page Machine-learned force fields to Category:Machine-learned force fields
09:41, 7 April 2022 Huebsch talk contribs created page Machine-learned force fields (Created page with "This section describes the methodology used for force-field generation using machine learning. One first should checkout the theoretical background {{TAG|Machine learning forc...")
09:37, 7 April 2022 Huebsch talk contribs deleted page Category:Charge Density (content was: "== Theoretical Background == == How to == *Band decomposed charge densities: {{TAG|Band decomposed charge densities}}. ---- Category:VASP Category:Electronic minimization")
09:29, 7 April 2022 Huebsch talk contribs moved page Molecular dynamics to Category:Molecular dynamics
09:29, 7 April 2022 Huebsch talk contribs created page Molecular dynamics (Created page with "To get an idea about what basically molecular dynamics is and what the main contents are we refer the reader to references {{cite|frenkel:book:1996}} and {{cite|allen:book:199...")
08:47, 7 April 2022 Huebsch talk contribs created page Installation (Redirected page to Category:Installation) Tag: New redirect
08:35, 7 April 2022 Huebsch talk contribs deleted page Category:Structural Optimization (content was: "== Theory == *Forces: {{TAG|Forces}}. == Howto == *Effect of Pulay stress on volume optimizations: {{TAG|Energy vs volume Volume relaxations and Pulay stress}}. ---- Structural Optimization", and the only contributor was "Karsai" (talk))
08:02, 7 April 2022 Vaspmaster talk contribs created page Construction:Toolchains (Created page with "== VASP.6.3.0 == {| class="wikitable" style="text-align: center; |- ! Compilers ! MPI ! FFT ! BLAS ! LAPACK ! ScaLAPACK ! CUDA ! HDF5 ! Other ! Remarks ! Known issues |- | int...")
07:48, 7 April 2022 Kaltakm talk contribs created page File:Ni d bands decoupled.png (Disentangled d states (red) of fcc Ni)
07:48, 7 April 2022 Kaltakm talk contribs uploaded File:Ni d bands decoupled.png (Disentangled d states (red) of fcc Ni)
07:45, 7 April 2022 Huebsch talk contribs moved page Ionic minimization to Category:Ionic minimization
07:44, 7 April 2022 Huebsch talk contribs created page Ionic minimization (Created page with "By virtue of the Born-Oppenheimer approximation, the electronic and ionic degrees of freedom are treated separately in VASP. Using the Hellmann-Feynman theorem, VASP can appro...")
07:38, 7 April 2022 Kaltakm talk contribs deleted page File:Ni d s bands.png (Deleted old revision 20220407073818!Ni_d_s_bands.png)
07:38, 7 April 2022 Kaltakm talk contribs deleted page File:Ni d s bands.png (Deleted old revision 20220407073518!Ni_d_s_bands.png)
07:38, 7 April 2022 Kaltakm talk contribs uploaded a new version of File:Ni d s bands.png (d (red) and s (blue) bands of fcc Ni around the Fermi energy)
07:35, 7 April 2022 Kaltakm talk contribs uploaded a new version of File:Ni d s bands.png (d (red) and s (blue) bands of fcc Ni around the Fermi energy)
07:32, 7 April 2022 Kaltakm talk contribs created page File:Ni d s bands.png (d (red) and s (blue) like bands of fcc Ni around the Fermi energy)
07:32, 7 April 2022 Kaltakm talk contribs uploaded File:Ni d s bands.png (d (red) and s (blue) like bands of fcc Ni around the Fermi energy)
07:19, 7 April 2022 Kaltakm talk contribs created page File:SrVO3 t2g bands.png (t2g states of SrVO3 form an isolated set of bands (red).)
07:19, 7 April 2022 Kaltakm talk contribs uploaded File:SrVO3 t2g bands.png (t2g states of SrVO3 form an isolated set of bands (red).)
06:59, 7 April 2022 Kaltakm talk contribs deleted page Construction:Constrained random phase approximation (content was: "The constrained random-phase approximation (CRPA) is a method that allows to calculate the effective interaction parameter U, J and J' for model Hamiltonians. The main idea is to neglect screening effects of specific '''target states''' in the screened Coulomb interaction W of the GW method. The resulting partially screened Coulo...", and the only contributor was "Kaltakm" (talk))
06:58, 7 April 2022 Kaltakm talk contribs created page Construction:Constrained random-phase approximation (Created page with "The constrained random-phase approximation (CRPA) is a method that allows to calculate the effective interaction parameter U, J and J' for model Hamiltonians. The main idea i...")
18:06, 6 April 2022 Ftran talk contribs moved page Category:LSDA+U to Category:DFT+U
16:41, 6 April 2022 Huebsch talk contribs moved page INCAR tag to Category:INCAR tag
16:41, 6 April 2022 Huebsch talk contribs created page INCAR tag (Created page with "The {{FILE|INCAR}} file is the central input file. It contains '''INCAR tags''' that specify the parameters, algorithms and settings for the VASP calc...")
16:32, 6 April 2022 Huebsch talk contribs deleted page Category:Electronic Minimization Methods (content was: "== Theoretical Background == *Electronic minimization: {{TAG|Algorithms used in VASP to calculate the electronic groundstate}}. **Preconditioning of residuals: {{TAG|Preconditioning}}. **Simple Davidson iteration scheme: {{TAG|Davidson iteration scheme}}. **Single band steepest descent scheme: {{TAG|Single band steepest descent scheme}}. **Efficient single band eigenvalue-minimization: {{TAG|Efficient single band eigenvalue-minimization}}. **Conjugate gradient optimization: {{T...")
16:31, 6 April 2022 Huebsch talk contribs created page Exchange-correlation functionals (Redirected page to Category:Exchange-correlation functionals) Tag: New redirect
15:42, 6 April 2022 Huebsch talk contribs created page Category:Symmetry (Created page with "VASP determines the '''symmetry''' of the structure by analyzing the ionic position and velocities given in the {{FILE|POSCAR}} file and the {{TAG|MAGMOM}} tag in the {{FILE|I...")
15:34, 6 April 2022 Huebsch talk contribs moved page Density Mixing to Density mixing without leaving a redirect
15:34, 6 April 2022 Huebsch talk contribs moved page Category:Density Mixing to Category:Density mixing without leaving a redirect
15:19, 6 April 2022 Huebsch talk contribs moved page PAW formalism to Projector-augmented-wave formalism
15:18, 6 April 2022 Huebsch talk contribs moved page PAW method to PAW formalism without leaving a redirect
15:10, 6 April 2022 Huebsch talk contribs moved page Category talk:PAW to Category talk:Projector-augmented-wave method
15:10, 6 April 2022 Huebsch talk contribs moved page Category:PAW to Category:Projector-augmented-wave method
14:17, 6 April 2022 Schlipf talk contribs created page Construction:KPOINTS (Created page with "The {{FILE|KPOINTS}} file is used to specify the Bloch vectors (k-points) that will be used to sample the Brillouin zone in your calculation. There are several different ways...")
13:53, 6 April 2022 Ftran talk contribs created page LSCALER0 (Created page with "{{TAGDEF|LSCALER0|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: {{TAGDEF|LSCALER0}} decides whether to compute gradients in the calculation of the MBD dispersion energy. ----...")
12:51, 6 April 2022 Singraber talk contribs created page Construction:POSCAR (Created page with "This file contains the lattice geometry and the ionic positions, optionally also starting velocities and predictor-corrector coordinates for a MD-run. The usual format is: Cu...")
12:46, 6 April 2022 Singraber talk contribs moved page Linking gfortran with Intel MKL to Construction:Linking gfortran with Intel MKL
12:45, 6 April 2022 Singraber talk contribs moved page A CentOS based installation of VASP to Construction:A CentOS based installation of VASP
12:45, 6 April 2022 Singraber talk contribs moved page A Fedora based installation of VASP to Construction:A Fedora based installation of VASP
12:45, 6 April 2022 Singraber talk contribs moved page A Ubuntu based installation of VASP to Construction:A Ubuntu based installation of VASP
12:32, 6 April 2022 Kaltakm talk contribs created page CRPA (Redirected page to Constrained random phase approximation) Tag: New redirect
12:32, 6 April 2022 Singraber talk contribs moved page A Debian based installation of VASP to Construction:A Debian based installation of VASP
12:29, 6 April 2022 Kaltakm talk contribs created page Construction:Constrained random phase approximation (Created page with "Give a short introduction stating the motivation and general concepts inherent to the presented theory. Then, summarize the content of the article briefly. ==First section==...")
11:12, 6 April 2022 Huebsch talk contribs moved page Harris Foulkes functional to Harris-Foulkes functional
10:18, 6 April 2022 Miranda.henrique talk contribs created page Construction:FOCKCORR (Created page with "{{TAGDEF|FOCKCORR|[integer]|1 or 2 if {{TAG|LMAXFOCKAE}}>0 }} Description: The tag {{TAG|FOCKCORR}} determines how the Coulomb convergence corrections are applied. ---- The...")
10:04, 6 April 2022 Karsai talk contribs undeleted page Metadynamics (7 revisions)
10:03, 6 April 2022 Karsai talk contribs deleted page Metadynamics (Content merged into Category:Metadynamics)
09:55, 6 April 2022 Huebsch talk contribs moved page Talk:Electronic minimization to Category talk:Electronic minimization
09:55, 6 April 2022 Huebsch talk contribs moved page Electronic minimization to Category:Electronic minimization