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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...")
14:11, 18 December 2024 Huebsch talk contribs deleted page Construction:LPARDH5 (content was: "{{TAGDEF|LPARDH5|[logical]|.FALSE.}} Description: {{TAG|LPARDH5}} determines whether the partial charges are written to {{FILE|PARCHG}} or {{FILE|vaspout.h5}}. {{NB|mind|This tag is only available as of VASP.6.5.0.}} ---- Partial charges can be calculated as a postprocessing step when {{TAG|LPARD}} = .TRUE.. The output is written to one or...", and the only contributor was "Wolloch" (talk))
13:13, 18 December 2024 Huebsch talk contribs moved page Construction:Category:Electron-phonon interactions to Category:Electron-phonon interactions without leaving a redirect
13:13, 18 December 2024 Huebsch talk contribs deleted page Category:Electron-phonon interactions (Deleted to make way for move from "Construction:Category:Electron-phonon interactions")
11:41, 21 October 2024 Huebsch talk contribs moved page Single band steepest descent scheme to Construction:Single band steepest descent scheme without leaving a redirect
11:32, 21 October 2024 Huebsch talk contribs created page Category:Crystal momentum (Created page with "A crystal is characterized by the fact that it obeys translational symmetry. In many calculations, we only consider the primitive crystal unit cell to save computational time. However in a realistic bulk material, interactions go beyond the primitive unit cell. The concept of '''crystal momentum''' is crucial in order to take into account interactions that go beyond the primitive unit cell during the simulation and it is a consequence of translational invariance. Fo...")
08:06, 21 October 2024 Huebsch talk contribs moved page Efficient single band eigenvalue-minimization to Construction:Efficient single band eigenvalue-minimization without leaving a redirect
12:20, 18 October 2024 Huebsch talk contribs deleted page Category:Ionic Minimization Methods (content was: "Tags and articles that deal with ionic minimization. ---- Category:VASP Category:Structural Optimization", and the only contributor was "Karsai" (talk))
10:21, 18 October 2024 Huebsch talk contribs moved page Construction:Molecular dynamics propagation algorithms to Time-propagation algorithms in molecular dynamics without leaving a redirect
10:02, 18 October 2024 Huebsch talk contribs created page Linear response (Redirected page to Category:Linear response) Tag: New redirect
07:13, 18 October 2024 Huebsch talk contribs moved page Construction:Vasp.lock to Vasp.lock without leaving a redirect
07:10, 18 October 2024 Huebsch talk contribs moved page Construction:GAMMA to GAMMA without leaving a redirect
13:40, 17 October 2024 Huebsch talk contribs created page Dielectric function (Redirected page to Category:Dielectric properties) Tag: New redirect
10:09, 17 October 2024 Huebsch talk contribs moved page Electronic occupancy to Category:Electronic occupancy
10:08, 17 October 2024 Huebsch talk contribs created page Electronic occupancy (Created page with "Within the PAW method there is the occupation <math>f_k</math> for the plane-wave part and the on-site occupation matrix <math>\rho</math> that characterize the electronic state. Below we list tags and sections that can be used to influence the occupation, besides the obvious influence of the specific structure and exchange-correlation effects.")
09:47, 17 October 2024 Huebsch talk contribs created page PAW (Redirected page to Category:Projector-augmented-wave method) Tag: New redirect
06:24, 16 October 2024 Huebsch talk contribs deleted page This is a test (content was: "<math>\mathbf A</math> <math>supersecret \mathbf A</math> <math>1+1</math> This is a test edit This is a second test edit", and the only contributor was "Ces" (talk))
08:15, 11 October 2024 User account Hampel talk contribs was created by Huebsch talk contribs
12:10, 9 September 2024 Huebsch talk contribs moved page Talk:Monopole Dipole and Quadrupole Corrections to Talk:Electrostatic corrections
12:10, 9 September 2024 Huebsch talk contribs moved page Monopole Dipole and Quadrupole Corrections to Electrostatic corrections
12:58, 12 June 2024 Huebsch talk contribs created page PAW method (Redirected page to Projector-augmented-wave formalism) Tag: New redirect
12:38, 12 June 2024 Huebsch talk contribs created page Computational setup (Redirected page to Category:Calculation setup) Tag: New redirect
12:26, 12 June 2024 Huebsch talk contribs created page Electron-phonon coupling (Redirected page to Category:Electron-phonon interactions) Tag: New redirect
15:49, 11 June 2024 Huebsch talk contribs deleted page Construction:POTCAR (content was: "The {{FILE|POTCAR}} file is a mandatory input file. It contains the pseudopotential for each atomic species used in the calculation. Simple instructions to set up a {{FILE|POTCAR}} file with the correct format: Prepare a POTCAR. Guide on checking which pseudopotential flavor is appropriate for a specific calculation: Choosing pseudopotentials. {{NB|important...", and the only contributor was "Wolloch" (talk))
15:40, 11 June 2024 Huebsch talk contribs moved page Construction:Choosing pseudopotentials to Choosing pseudopotentials without leaving a redirect
15:34, 11 June 2024 Huebsch talk contribs moved page Construction:Available pseudopotentials to Available pseudopotentials without leaving a redirect
10:28, 11 June 2024 Huebsch talk contribs created page Input file (Redirected page to Category:Input files) Tag: New redirect
10:21, 11 June 2024 Huebsch talk contribs moved page Prepare a POTCAR to Preparing a POTCAR
09:57, 11 June 2024 Huebsch talk contribs created page Pseudopotential (Redirected page to Category:Pseudopotentials) Tag: New redirect
09:54, 11 June 2024 Huebsch talk contribs created page Category:Pseudopotentials (Created blank page)
09:52, 11 June 2024 Huebsch talk contribs moved page Construction:Prepare a POTCAR to Prepare a POTCAR without leaving a redirect
08:37, 11 June 2024 Huebsch talk contribs created page Optical properties (Redirected page to Category:Dielectric properties) Tag: New redirect
08:02, 11 June 2024 Huebsch talk contribs created page Available potentials (Redirected page to Available PAW potentials) Tag: New redirect
07:49, 11 June 2024 Huebsch talk contribs created page XC functionals (Redirected page to Category:Exchange-correlation functionals) Tag: New redirect
07:48, 11 June 2024 Huebsch talk contribs created page XC functional (Redirected page to Category:Exchange-correlation functionals) Tag: New redirect
07:32, 17 May 2024 Huebsch talk contribs deleted page Construction:Electrostatics (content was: "#REDIRECT Category:Electrostatics", and the only contributor was "Svijay" (talk))
12:33, 8 May 2024 Huebsch talk contribs created page Construction:LWAP (Created page with "{{TAGDEF|LWAP|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: Activate writing the potential for electron-phonon calculations. ---- Write the {{FILE|inwap.yaml}}, {{FILE|LOCAL-POTENTIAL.bin}}, {{FILE|PAW-OVERLAP.bin}}, {{FILE|PAW-STRENGTH.bin}}, {{FILE|QTOT.bin}} and {{FILE|PAW-Rnij.bin}} files at the end of the electronic minimization. These files are in turn read by {{FILE|phelel.hdf5}} to produce the {{FILE|phelel_params.hdf5}} file. == Related tags and articles == {{...")
06:25, 8 May 2024 Huebsch talk contribs deleted page Construction:Ensembles (content was: "Intro == Theory == == HowTo == == References == <references/> Ensembles Category:Molecular dynamics", and the only contributor was "Huebsch" (talk))
14:36, 19 March 2024 Huebsch talk contribs moved page Construction:ML MB MIN to ML MB MIN without leaving a redirect
13:17, 19 March 2024 Huebsch talk contribs moved page Construction:METAGGA to METAGGA without leaving a redirect
13:17, 19 March 2024 Huebsch talk contribs deleted page METAGGA (Deleted to make way for move from "Construction:METAGGA")
12:59, 19 March 2024 Huebsch talk contribs moved page Construction:Wannier orbitals from VASP to Wannier orbitals from VASP without leaving a redirect
12:49, 19 March 2024 Huebsch talk contribs moved page Construction:LKPOINTS WAN to LKPOINTS WAN without leaving a redirect
12:48, 19 March 2024 Huebsch talk contribs moved page Construction:KPOINTS WAN to KPOINTS WAN without leaving a redirect
12:29, 19 March 2024 Huebsch talk contribs moved page Construction:PARAM2 to PARAM2 without leaving a redirect
12:29, 19 March 2024 Huebsch talk contribs deleted page PARAM2 (Deleted to make way for move from "Construction:PARAM2")
12:28, 19 March 2024 Huebsch talk contribs moved page Construction:PARAM1 to PARAM1 without leaving a redirect
12:28, 19 March 2024 Huebsch talk contribs deleted page PARAM1 (Deleted to make way for move from "Construction:PARAM1")
12:18, 19 March 2024 Huebsch talk contribs moved page Construction:GAMMA VDW to GAMMA VDW without leaving a redirect
12:18, 19 March 2024 Huebsch talk contribs moved page Construction:ALPHA VDW to ALPHA VDW without leaving a redirect