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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...")
11:34, 8 April 2022 Schlipf talk contribs moved page Construction:Parallelization to Parallelization
11:09, 8 April 2022 Ftran talk contribs created page Hybrid functionals theory (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...")
09:55, 8 April 2022 Ftran talk contribs created page Category:Hybrid functionals (Created page with "Hybrid functionals, which mix the Hartree-Fock and Kohn-Sham theories, can be more accurate than semilocal methods like GGA, in particular for nonmetallic systems. They are pa...")
09:55, 8 April 2022 Karsai talk contribs created page Construction:ICORELEVEL (Created page with "{{TAGDEF|ICORELEVEL|0 {{!}} 1 {{!}} 2|0}} Description: {{TAG|ICORELEVEL}} controls whether the core energies are explicitely calculated or not and how they are calculated. -...")
07:28, 8 April 2022 Huebsch talk contribs created page DFT+U (Redirected page to Category:DFT+U) Tag: New redirect
06:51, 8 April 2022 Ftran talk contribs moved page Zab vdW to ZAB VDW
20:57, 7 April 2022 Vaspmaster talk contribs created page Shared memory (Created page with "VASP is mainly parallelized using MPI, and as much as practically feasible the computational work and storage demands are distributed over the MPI ranks. Unavoidably, however,...")
20:49, 7 April 2022 Karsai talk contribs created page Pair correlation function xny script (Created page with "<pre> if [ -f "$1" ] then file=$1 else file=PCDAT fi awk <$file >PCDAT.xy ' NR==8 { pcskal=$1} NR==9 { pcfein=$1} NR>=13 { line=line+1 if (line==1) s=s+1 if (line...")
17:15, 7 April 2022 Vaspmaster talk contribs created page Construction:Shared memory (Created page with "To enable shared memory one has to compile with the precompiler flag ''use_shmem''. Unlike distributed matrices the shared memory segment is allocated only once on each node a...")
16:02, 7 April 2022 Kaltakm talk contribs deleted page File:Crpa method comparison.png (Deleted old revision 20220407160218!Crpa_method_comparison.png)
16:02, 7 April 2022 Kaltakm talk contribs uploaded a new version of File:Crpa method comparison.png (disentanglement (blue), projector (red) and weighted (green) cRPA Hubbard-Kanamori interaction U)
15:54, 7 April 2022 Kaltakm talk contribs created page File:Crpa method comparison.png (crpa method comparison)
15:54, 7 April 2022 Kaltakm talk contribs uploaded File:Crpa method comparison.png (crpa method comparison)
14:26, 7 April 2022 Tal talk contribs created page LFXC (Created page with "{{TAGDEF|LFXC|.TRUE. {{!}} .FALSE.}} {{DEF|LFXC|.FALSE.|}} Description: {{TAG|LFXC}} enables the local exchange-correlation kernel in TD-DFT and BSE ca...")
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")
12:36, 7 April 2022 Huebsch talk contribs deleted page Category:BSE (content was: "== Theory == == How to == *BSE: {{TAG|BSE calculations}}. ---- BSE Many-Body Perturbation Theory")
12:36, 7 April 2022 Huebsch talk contribs deleted page Category:Dynamics (content was: "#REDIRECT Category:Molecular Dynamics", and the only contributor was "Karsai" (talk))
12:31, 7 April 2022 Huebsch talk contribs moved page BSE calculations to Bethe-Salpeter-equations calculations
12:21, 7 April 2022 Huebsch talk contribs moved page Construction:LTRIPLET to LTRIPLET
10:16, 7 April 2022 Huebsch talk contribs created page Bethe-Salpeter equations (Redirected page to Category:Bethe-Salpeter equations) Tag: New redirect
10:15, 7 April 2022 Huebsch talk contribs moved page Category:Bethe-Salpeter equation to Category:Bethe-Salpeter equations without leaving a redirect
10:12, 7 April 2022 Huebsch talk contribs created page Category:Bethe-Salpeter equation (Created page with "== Theory == == How to == == References == Bethe-Salpeter equation Category:Many-body perturbation theory")
10:06, 7 April 2022 Huebsch talk contribs moved page Electronic ground-state properties to Category:Electronic ground-state properties
10:06, 7 April 2022 Huebsch talk contribs created page Electronic ground-state properties (Created page with " Electronic ground-state properties")
09:57, 7 April 2022 Huebsch talk contribs deleted page Category:LSDA+U (content was: "#REDIRECT Category:DFT+U", and the only contributor was "Ftran" (talk))
09:55, 7 April 2022 Huebsch talk contribs created page Density of states (Redirected page to Category:Density of states) Tag: New redirect
09:54, 7 April 2022 Huebsch talk contribs deleted page Category:Density of States (content was: "== Theoretical Background == == How to == ---- Category:VASP Category:Electronic minimization")
09:54, 7 April 2022 Huebsch talk contribs created page Category:Density of states (Created page with "Category:VASP Category:Electronic ground-state properties")
09:46, 7 April 2022 Huebsch talk contribs deleted page Category:Alpha (content was: "This category contains all features that are only available in the developer version of VASP.")
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)