User contributions for Mani
10 September 2024
- 13:2413:24, 10 September 2024 diff hist +19 Construction:Electron-phonon potential from supercells →VASP and phelel: Add phonopy link current
- 13:2313:23, 10 September 2024 diff hist +54 Construction:Electron-phonon potential from supercells Add phelel links
20 August 2024
- 08:4808:48, 20 August 2024 diff hist 0 m Category:Wannier functions Typo current
7 August 2024
- 12:0812:08, 7 August 2024 diff hist −19 Construction:Bandgap renormalization due to electron-phonon coupling →Special treatment of the dipole interaction for polar materials: Improve section current
- 11:1311:13, 7 August 2024 diff hist −2 m Construction:Bandgap renormalization due to electron-phonon coupling →K-point sampling convergence and extrapolation to infinity
- 11:1211:12, 7 August 2024 diff hist +175 Construction:Bandgap renormalization due to electron-phonon coupling →K-point sampling convergence and extrapolation to infinity: Add warning for broadening being too small
- 11:0911:09, 7 August 2024 diff hist +162 Construction:Bandgap renormalization due to electron-phonon coupling →K-point sampling convergence and extrapolation to infinity: Improve subsection
- 09:4409:44, 7 August 2024 diff hist 0 m Construction:Bandgap renormalization due to electron-phonon coupling →Basis set convergence: Fix TAGO template
- 09:4309:43, 7 August 2024 diff hist +28 Construction:Bandgap renormalization due to electron-phonon coupling Improve section: Basis set convergence
3 August 2024
- 13:4913:49, 3 August 2024 diff hist +20 ALGO Link to RMM-DIIS page
1 August 2024
- 12:5012:50, 1 August 2024 diff hist +1 m Construction:Bandgap renormalization due to electron-phonon coupling →Basic usage
- 12:4912:49, 1 August 2024 diff hist +68 Construction:Bandgap renormalization due to electron-phonon coupling Improve first two sections
31 July 2024
- 12:0312:03, 31 July 2024 diff hist +3 Phonons from finite differences Fix: Phonon eigenvectors are written in Cartesian coordinates and not in direct coordinates. current
27 June 2024
- 14:0214:02, 27 June 2024 diff hist +239 CUTOFF SIGMA Document support for spin-polarized case current
- 14:0014:00, 27 June 2024 diff hist +212 CUTOFF MU Document support for spin-polarized case current
- 12:4412:44, 27 June 2024 diff hist +382 CUTOFF TYPE Add num_wann option and document its use current
- 12:4212:42, 27 June 2024 diff hist +417 NUM WANN Generalize the tag a bit more. It's used not just for wannier90 current
- 12:1312:13, 27 June 2024 diff hist −25 CUTOFF TYPE Use abbreviation
- 12:1312:13, 27 June 2024 diff hist −264 CUTOFF TYPE Remove SCDM because the one-shot method is more general
18 June 2024
- 09:0709:07, 18 June 2024 diff hist +153 Constructing Wannier orbitals Change INCAR blocks to use TAGBL current
- 08:5008:50, 18 June 2024 diff hist +37 Constructing Wannier orbitals →Example - diamond: Change INCAR example to use TAGBL
29 May 2024
- 14:5214:52, 29 May 2024 diff hist +134 Construction:Electron-phonon potential from supercells →VASP and phelel: Mention phonopy
- 14:4614:46, 29 May 2024 diff hist +2 m Construction:Electron-phonon potential from supercells →Finite displacements in the supercell
- 14:4514:45, 29 May 2024 diff hist +605 Construction:Electron-phonon potential from supercells →VASP and phelel: Add more info on how to use phelel
- 14:2814:28, 29 May 2024 diff hist +1,357 Construction:Electron-phonon potential from supercells →VASP and phelel: Add info to VASP+phelel
- 13:1513:15, 29 May 2024 diff hist +42 Construction:Electron-phonon potential from supercells →VASP internal driver
- 13:1013:10, 29 May 2024 diff hist +697 Construction:Electron-phonon potential from supercells →VASP internal driver: Add more primitive cell info and new FFT info
- 11:0511:05, 29 May 2024 diff hist +863 Construction:Electron-phonon potential from supercells →VASP internal driver: Add POSCAR snippet for primitive cell
- 09:1809:18, 29 May 2024 diff hist +108 Construction:Electron-phonon potential from supercells Move velph info into tip at the beginning
24 May 2024
- 13:4013:40, 24 May 2024 diff hist +18 m Construction:Electron-phonon potential from supercells →Finite displacements in the supercell
- 13:3613:36, 24 May 2024 diff hist +1,083 Construction:Electron-phonon potential from supercells →VASP internal driver: Add more information for internal driver
23 May 2024
- 16:0116:01, 23 May 2024 diff hist +1,559 Construction:Electron-phonon potential from supercells Add info on phelel, phelel_params, velph and a few sentences on the internal driver
- 15:0815:08, 23 May 2024 diff hist +209 Construction:Electron-phonon potential from supercells Add more info about supercell size and hint at polar corrections
- 14:4414:44, 23 May 2024 diff hist +1,454 N Construction:Electron-phonon potential from supercells Add general introduction and a few words about finite displacements in the supercell
17 May 2024
- 11:5211:52, 17 May 2024 diff hist +17 Constructing Wannier orbitals →Related tags and articles: Add LOCPROJ to related tags
- 11:5111:51, 17 May 2024 diff hist +126 Category:Wannier functions Add link to Wannierization how-to page
- 11:4711:47, 17 May 2024 diff hist 0 m Category:Wannier functions Fix typo Tag: Visual edit: Switched
- 11:4611:46, 17 May 2024 diff hist +43 N Wannier orbitals from VASP Mani moved page Wannier orbitals from VASP to Constructing Wannier orbitals current Tag: New redirect
- 11:4611:46, 17 May 2024 diff hist 0 m Constructing Wannier orbitals Mani moved page Wannier orbitals from VASP to Constructing Wannier orbitals
21 March 2024
- 10:2410:24, 21 March 2024 diff hist −193 Constructing Wannier orbitals →Wannier90: Remove warning
- 10:2310:23, 21 March 2024 diff hist +384 Known issues Add issue about wannier90 and exclude_bands Tag: Visual edit: Switched
23 February 2024
- 15:3115:31, 23 February 2024 diff hist +5,395 Computing the phonon dispersion and DOS →Polar materials: Expand section, give more details for how to set dielectric properties and show examples of LO-TO splitting current
- 15:0315:03, 23 February 2024 diff hist +129 N File:AlN-phonons-LR-comparison.png Phonon dispersion relation of AlN (wurtzite) comparing calculations with and without long-range dipole corrections. current
- 15:0315:03, 23 February 2024 diff hist +111 N File:MgO-phonons-LR-comparison.png Phonon dispersion relation of MgO comparing calculations with and without long-range corrections. current
- 12:2912:29, 23 February 2024 diff hist −1 m Computing the phonon dispersion and DOS Use TAGO template
9 February 2024
- 11:3311:33, 9 February 2024 diff hist +111 Computing the phonon dispersion and DOS →Step 1: Compute the force constants
- 11:2711:27, 9 February 2024 diff hist −7 Computing the phonon dispersion and DOS →Step 3: Compute the density of states: Change to correct behavior in current VASP version
- 11:2411:24, 9 February 2024 diff hist +86 m Computing the phonon dispersion and DOS →Step 1: Compute the force constants: Add link
- 11:2211:22, 9 February 2024 diff hist +1,262 Computing the phonon dispersion and DOS Add force-constant reading
- 11:0811:08, 9 February 2024 diff hist +47 Computing the phonon dispersion and DOS Move polar-material paragraph