New pages
- 13:00, 2 May 2025 LFOCKSTD (hist | edit) [1,192 bytes] Kaltakm (talk | contribs) (Created page with "{{DISPLAYTITLE:LFOCKSTD}} {{TAGDEF|LFOCKSTD|[logical]|.FALSE.}} Description: {{TAG|LFOCKSTD}} uses exact one-centre density terms for the exact exchange part of the total energy and RPA forces. ---- {{NB|mind|Avaliable as of 6.5.2.}} This feature is availabe for low-scaling ACFDT/random-phase-approximation (RPA) and GW calculations, i.e. {{TAG|ALGO}}=ACFDTR, RPAR, EVGW0R, GWR. If selected, exact one-center terms in the electronic densit...")
- 17:03, 27 March 2025 UIJKL (hist | edit) [665 bytes] Kaltakm (talk | contribs) (Created page with "This file stores the effectively screened Coulomb integrals ::<math> U_{ijkl}^{\sigma\sigma'} = \int {\rm d}{\bf r}\int {\rm d}{\bf r}' w_{i}^{*\sigma}({\bf r}) w_{j}^{\sigma}({\bf r}) U({\bf r},{\bf r}',\omega) w_{k}^{*\sigma'}({\bf r}) w_{l}^{\sigma'}({\bf r}) </math> The format is as follows: # U_ijkl = [ij,R|kl,0] # I J K L RE(V_IJKL) IM(V_IJKL) 1 1 1 1 4.3457689208 0.0000000000 2 1 1 1 0.00000213...")
- 16:42, 27 March 2025 VIJKL (hist | edit) [657 bytes] Kaltakm (talk | contribs) (Created page with "This file stores the Coulomb integrals ::<math> V_{ijkl}^{\sigma\sigma'} = \int {\rm d}{\bf r}\int {\rm d}{\bf r}' \frac{ w_{i}^{*\sigma}({\bf r}) w_{j}^{\sigma}({\bf r}) w_{k}^{*\sigma'}({\bf r}) w_{l}^{\sigma'}({\bf r})}{|{\bf r}-{\bf r}'|} </math> The format is as follows: # V_ijkl = [ij,R|kl,0] # I J K L RE(V_IJKL) IM(V_IJKL) 1 1 1 1 14.4576272582 0.0000000000 2 1 1 1 0.0000010313 0.00000310...")
- 15:33, 27 March 2025 LDOWNSAMPLE (hist | edit) [1,107 bytes] Kaltakm (talk | contribs) (Created page with "{{DISPLAYTITLE:LDOWNSAMPLE}} {{TAGDEF|LDOWNSAMPLE|[logical]|.FALSE.}} Description: {{TAG|LDOWNSAMPLE}} selects a sub-grid of k-points defined in {{FILE|KPOINTS}} from {{FILE|WAVECAR}}. ---- If {{TAG|LDOWNSAPMLE}} is present, VASP selects a sub-grid of k-points defined in {{FILE|KPOINTS}} and found in {{FILE|WAVECAR}}. This option is automatically selected for cRPA calculations, but can be used for other computational...")
- 16:04, 26 March 2025 URijkl (hist | edit) [1,672 bytes] Kaltakm (talk | contribs) (Created page with "This file stores the effectively screened off-centre Coulomb integrals ::<math> U_{ijkl}^{\sigma\sigma'} = \int {\rm d}{\bf r}\int {\rm d}{\bf r}' w_{i}^{*\sigma}({\bf r}) w_{j}^{\sigma}({\bf r}) U({\bf r},{\bf r}',\omega) w_{k}^{*\sigma'}({\bf r}+{\bf R}) w_{l}^{\sigma'}({\bf r}+{\bf R}) </math> The format is as follows: # U_ijkl = [ij,R|kl,0] # I J K L RE(V_IJKL) IM(V_IJKL) # R: 1 0.000000 0.000000 0.000000 1 1 1 1 1...")
- 16:02, 26 March 2025 VRijkl (hist | edit) [1,337 bytes] Kaltakm (talk | contribs) (Created page with "This file stores the off-centre Coulomb integrals ::<math> V_{ijkl}^{\sigma\sigma'} = \int {\rm d}{\bf r}\int {\rm d}{\bf r}' \frac{ w_{i}^{*\sigma}({\bf r}) w_{j}^{\sigma}({\bf r}) w_{k}^{*\sigma'}({\bf r}+{\bf R}) w_{l}^{\sigma'}({\bf r}+{\bf R})}{|{\bf r}-{\bf r}'|} </math> The format is as follows: # V_ijkl = [ij,R|kl,0] # I J K L RE(V_IJKL) IM(V_IJKL) # R: 1 0.000000 0.000000 0.000000 1 1 1 1 14.4576272582...")
- 14:38, 25 March 2025 MSDGW SEED (hist | edit) [1,008 bytes] Kaltakm (talk | contribs) (Created page with "{{TAGDEF|MSDGW_SEED|[integer]|2}} Description: Seed for pseudo orbitals used by mixed stochastic-deterministic compression algorithm.{{cite|altman:prl:2024}} ---- When set in combination with {{TAG|MSDGW_F}}, {{TAG|MSDGW_SEED}} changes the random phases of the stochastic orbitals determined by the compression algorithm. {{TAG|MSDGW_NXI}} stochastic orbitals <math>\lbrace |\xi_1\rangle, \cdots,|\xi_{N_\xi}\rangle \rbrace </math> are determined from the original orbitals...")
- 13:45, 27 February 2025 CONTCAR ELPH (hist | edit) [1,110 bytes] Mani (talk | contribs) (Create page)
- 08:23, 27 February 2025 DFT+DMFT calculations (hist | edit) [25,741 bytes] Hampel (talk | contribs) (Created page with "Density Functional Theory plus Dynamical Mean Field Theory (DFT+DMFT){{cite|kotliar:rmp:2006}} is an advanced extension of DFT that provides a more accurate treatment of strongly correlated materials compared to the {{TAG|DFT+U: formalism}}. DFT+DMFT calculations are not within VASP, but VASP allows to interface external DMFT codes. Here, we will guide through the steps to perform a DFT+DMFT calculation using the TRIQS software library{{cite|parcollet:cpc:196}}, more spe...") Tag: Visual edit: Switched
- 11:36, 26 February 2025 Electron-phonon accumulators (hist | edit) [14,403 bytes] Mani (talk | contribs) (Create page)
- 10:39, 24 February 2025 Smearing technique (hist | edit) [9,811 bytes] Schlipf (talk | contribs) (Created page with " == How to set ISMEAR == For the calculation of the ''total energy'' in bulk materials, we recommend the tetrahedron method with Blöchl corrections ({{TAG|ISMEAR}}=-5). This method also gives a good account of the electronic density of states (DOS). The only drawback is that the method is not variational with respect to the partial occupancies. Therefore the calculated forces and the stress tensor can be wrong by up to 5 to 10% for metals...")
- 15:38, 20 February 2025 Bethe-Salpeter equation (hist | edit) [6,952 bytes] Tal (talk | contribs) (Created page with "== Bethe-Salpeter equation == The Bethe-Salpeter equation (BSE) was first derived and applied in the context of particle physics and QED in 1951 {{cite|salpeter:pr:1951}}. The first application of BSE in solids was done by Hanke {{cite|hanke:prl:1979}}, who calculated the absorption spectrum of bulk silicon in qualitative agreement with experiment. Since then numerous works have shown successful applications of BSE for describing optical properties of materials and BSE h...")
- 11:16, 17 February 2025 Vaspgamma.h5 (hist | edit) [1,884 bytes] Hampel (talk | contribs) (Created page with "The {{FILE|vaspgamma.h5}} file is an input file used when {{TAG|ICHARG}}=5 is set. It is read by VASP during an electronic minimization to incorporate additional occupation changes per k-point and orbital before calculating a new charge density. The file is only read when VASP is compiled with HDF5 support enabled and the {{FILE|GAMMA}} is not present. {{Available|6.5.0}} ---- {{NB|mind|When reading and writing from and to hdf5 archive...")
- 17:10, 12 February 2025 Bethe-Salpeter equation for core excitations (hist | edit) [6,341 bytes] Tal (talk | contribs) (Created page with "VASP offers two approaches for calculating the X-ray Absorption Near Edge Structure ([https://en.wikipedia.org/wiki/X-ray_absorption_near_edge_structure XANES]). The supercell core-hole (SCH) method and the Bethe-Salpeter equation (BSE). Within the BSE approach, the two-particle polarizability <math>L(\mathbf{r}_1,\mathbf{r}_2,\mathbf{r}_3,\mathbf{r}_4,\omega)</math> is found by solving the equation ::<math>\bar{L}(\omega)=L_0(\omega)+L_0(\omega)(\bar{v}-W...")