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)