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16:04, 26 March 2025 Kaltakm talk contribs created page URijkl (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 Kaltakm talk contribs created page VRijkl (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...")
15:03, 25 March 2025 Kaltakm talk contribs created page Construction:LSCRPA (Created page with "{{TAGDEF|LSCRPA|[logical]|.FALSE.}} Description: {{TAG|LSCRPA}} selects the spectral cRPA method. ---- Selects the spectral cRPA method where following screening effects are subtracted from the full RPA polarizability ::<math>\tilde \chi^\sigma_{{\bf G,G}'}({\bf q},i\omega)\approx \frac 1{N_k}\sum_{nn'{\bf k}} \frac{ f_{n\bf k}-f_{n'\bf k-q} }{ \epsilon_{n{\bf k}} - \epsilon_{n'\bf k-q} - i \ome...")
14:38, 25 March 2025 Kaltakm talk contribs created page MSDGW SEED (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...")
14:13, 25 March 2025 Kaltakm talk contribs moved page Construction:MSDGW NP to MSDGW NP without leaving a redirect
14:13, 25 March 2025 Kaltakm talk contribs moved page Construction:MSDGW NXI to MSDGW NXI without leaving a redirect
14:11, 25 March 2025 Kaltakm talk contribs moved page Construction:MSDGW F to MSDGW F (Publication)
14:20, 21 March 2025 Csheldon talk contribs moved page Construction:NUCIND to NUCIND
14:20, 21 March 2025 Csheldon talk contribs moved page Construction:POSNICS to POSNICS
14:19, 21 March 2025 Csheldon talk contribs moved page Construction:NICS to NICS
14:19, 21 March 2025 Csheldon talk contribs moved page Construction:LNICSALL to LNICSALL
14:18, 21 March 2025 Csheldon talk contribs moved page Construction:LPOSNICS to LPOSNICS
14:15, 21 March 2025 Csheldon talk contribs created page Construction:LNMRSHIELD (Created page with "{{DISPLAYTITLE:LNMRSHIELD}} {{TAGDEF|LNMRSHIELD|.TRUE.{{!}} .FALSE.}} {{DEF|LNMRSHIELD|.TRUE.|}} Description: {{TAG|LNMRSHIELD}} controls whether the shielding or shift is printed. ---- {{not released}} The chemical shielding <math>\sigma_{ij}</math> is printed by default (i.e. {{TAG|LNMRSHIELD}} = .TRUE.) in the {{FILE|OUTCAR}} file. When {{TAG|LNMRSHIELD}} = .FALSE. is set, the chemical shift <math>\delta_{ij}</math> (<math>\delta_{i,j} = -\sigma_{ij}</math>) is print...")
13:41, 21 March 2025 Csheldon talk contribs created page Construction:LNMRLEG (Created page with "{{DISPLAYTITLE:LNMRLEG}} {{TAGDEF|LNMRLEG|.TRUE.{{!}} .FALSE.}} Description: {{TAG|LNMRLEG}} controls whether VASP prints NMR properties to {{FILE|OUTCAR}} according to the old format (pre 6.5.2). ---- {{not released}} == Related tags and articles == {{FILE|LCHIMAG}} ")
17:10, 12 March 2025 Csheldon talk contribs created page Construction:LNICSALL (Created page with "{{TAGDEF|LNICSALL|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: {{TAG|LNICSALL}}=.TRUE. ensures that the FFT grid {{TAG|NGX}} x {{TAG|NGY}} x {{TAG|NGZ}} is used to calculated the NICS. These chemical shieldings will be printed to {{FILE|NICS}}. == Related tags and articles == {{FILE|LCHIMAG}}, {{TAG|NUCIND}}, {{TAG|NICS}} ")
17:01, 12 March 2025 Csheldon talk contribs created page Construction:LPOSNICS (Created page with "{{TAGDEF|LPOSNICS|.TRUE. {{!}} .FALSE.|.FALSE.}} Description: {{TAG|LPOSNICS}}=.TRUE. enforces that the positions defined in {{FILE|POSNICS}} will be read and the NICS calculated at them. ---- == Related tags and articles == {{FILE|LCHIMAG}}, {{TAG|NUCIND}}, {{TAG|POSNICS}} ")
16:54, 12 March 2025 Csheldon talk contribs created page Construction:POSNICS (Created page with "{{not released}} The {{FILE|POSNICS}} file is an input file that defines the positions to calculate the NMR nuclear-independent chemical shift (NICS). If it is present in the directory running the job, it will be used by default, though it can be made explicit using {{TAGO|LPOSNICS|True}}. The first line defines the number of NICS positions, followed by the positions of the NICS in direct coordinates, i.e., as fractions of the lattice parameters <math>{\vec a}_1, {\vec...")
16:37, 12 March 2025 Csheldon talk contribs created page Construction:NUCIND (Created page with "{{DISPLAYTITLE:NUCIND}} {{TAGDEF|NUCIND|.TRUE. {{!}} .FALSE. | .FALSE. }} Description: Allows the nuclear-independent chemical shielding (NICS) to be calculated. ---- {{not released}} In conjunction with {{TAGO|LCHIMAG|True}}, {{TAG|NUCIND}} calculates the chemical shielding tensor <math>\sigma_{ij}</math> at positions off-nucleus, hence nuclear-independent chemical shielding (NICS). When {{TAGO|NUCIND|True}}, by default these are calculated on the FFT grid {{TAG|NGX...")
10:03, 11 March 2025 Huebsch talk contribs moved page Stdout to Terminal output
10:02, 11 March 2025 Huebsch talk contribs moved page Standard output to Stdout
10:02, 11 March 2025 Huebsch talk contribs moved page Screen output to Standard output
10:01, 11 March 2025 Huebsch talk contribs moved page Construction:Screen output to Screen output without leaving a redirect
09:57, 11 March 2025 Huebsch talk contribs moved page Construction:Setting up a DFT calculation to Setting up an electronic minimization without leaving a redirect
09:10, 11 March 2025 Vaspmaster talk contribs created page Talk:Changelog (Created page with "== 6.5.1 == <div id="Changelog651" style="display:inline;"></div> === FEATURE === === IMPROVEMENT === === BUGFIX ===")
11:25, 10 March 2025 Huebsch talk contribs created page Projector-augmented wave (Redirected page to Category:Projector-augmented-wave method) Tag: New redirect
09:31, 10 March 2025 Csheldon talk contribs moved page Hyperfine coupling calculations to Calculating the hyperfine coupling constant
09:31, 10 March 2025 Csheldon talk contribs moved page Construction:NMR to Calculating the chemical shieldings
09:30, 10 March 2025 Csheldon talk contribs moved page Construction:Calculating the electric field gradient to Calculating the electric field gradient
09:30, 10 March 2025 Csheldon talk contribs moved page Construction:Calculating the magnetic susceptibility to Calculating the magnetic susceptibility
09:30, 10 March 2025 Csheldon talk contribs moved page Construction:Hyperfine coupling calculations to Hyperfine coupling calculations
12:46, 7 March 2025 Huebsch talk contribs created page NMR (Redirected page to Category:NMR) Tag: New redirect
12:40, 7 March 2025 Csheldon talk contribs created page Construction:Calculating the magnetic susceptibility (Created page with "It is possible to calculate the magnetic susceptibility. The theory is covered in the NMR category page and {{TAG|LCHIMAG}}. For all calculations, tighter convergence settings than typical are required, e.g., for a structure relaxation. No additional files are required besides the four standard {{FILE|POSCAR}}, {{FILE|POTCAR}}, {{FILE|INCAR}}, and {{FILE|KPOINTS}}, unless specifically mentioned. The magnetic susceptibility is calculated po...")
12:37, 7 March 2025 Csheldon talk contribs created page Construction:Calculating the electric field gradient (Created page with "It is possible to calculate the electric field gradient (EFG). The theory is covered in the NMR category page and {{TAG|LEFG}}. For all calculations, tighter convergence settings than typical are required, e.g. for a structure relaxation. No additional files are required besides the four standard {{FILE|POSCAR}}, {{FILE|POTCAR}}, {{FILE|INCAR}}, and {{FILE|KPOINTS}}, unless specifically mentioned. It is important to have a well-converged stru...")
11:23, 7 March 2025 Huebsch talk contribs created page Nuclear magnetic resonance (Redirected page to Category:NMR) Tag: New redirect
11:14, 7 March 2025 Huebsch talk contribs deleted page Category:Chemical shifts (content was: "Nuclei with spin I > 0 have magnetic dipole moments. When placed in an external magnetic field '''B'''''<sub>ext</sub>'', they precess at a frequency ''ω<sub>L</sub>'' proportional to '''B'''''<sub>ext</sub>'': :<math> \omega_L = \gamma \textbf{B}_{ext} </math> where ''γ'' is the constant of proportionality, the gyromagnetic ratio of the nucleus. The nucleus is surrounded by electrons. Since electrons are charged, the external magnetic field induces a current, causing t...")
11:14, 7 March 2025 Huebsch talk contribs deleted page Construction:Category:Electric-field gradient (content before blanking was: "")
11:13, 7 March 2025 Huebsch talk contribs deleted page Construction:LWRTCUR (content was: "{{TAGDEF|LWRTCUR|.TRUE. {{!}} .FALSE. | .FALSE.}} Description: The {{TAG|LWRTCUR}} prints the electronic current out to {{TAG|JCARBX}}, {{TAG|JCARBY}}, and {{TAG|JCARBZ}}. ---- If {{TAG|LCHIMAG}}=.TRUE., the electronic current is calculated, which is requried for the chemical shieldings. However, they are not stored by default. When {{TAG|LWRTCUR}}=.TRUE., the electronic c...", and the only contributor was "Csheldon" (talk))
11:12, 7 March 2025 Huebsch talk contribs deleted page Construction:JCARBX (content was: "The {{FILE|JCARBX}} file stores the current in the <math>x</math>-, <math>y</math>-, and <math>z</math>-directions with a perturbation along a magnetic field in the <math>x</math>-direction. == Format == The {{FILE|JCARBX}} consists of the following blocks. It follows the structure of the {{FILE|CHGCAR}} format: * Structure in {{FILE|POSCAR}} format * FFT-grid dimensions...", and the only contributor was "Csheldon" (talk))
11:10, 7 March 2025 Huebsch talk contribs moved page Construction:WRT NMRCUR to WRT NMRCUR without leaving a redirect
11:09, 7 March 2025 Huebsch talk contribs moved page Construction:NMRCURBZ to NMRCURBZ without leaving a redirect
11:08, 7 March 2025 Huebsch talk contribs moved page Construction:NMRCURBY to NMRCURBY without leaving a redirect
11:08, 7 March 2025 Huebsch talk contribs moved page Construction:NMRCURBX to NMRCURBX without leaving a redirect
11:06, 7 March 2025 Huebsch talk contribs moved page Template:Elph release to Template:Not released without leaving a redirect
10:50, 7 March 2025 Huebsch talk contribs created page Construction:NMRCURBZ (Created page with "#REDIRECT: NMRCURBX")
10:48, 7 March 2025 Huebsch talk contribs created page Construction:NMRCURBY (Created page with "#REDIRECT {{FILE|NMRCURBX}}")
10:47, 7 March 2025 Huebsch talk contribs created page Construction:NMRCURBX (Created page with "The {{FILE|NMRCURBX}} file contains the NMR current density in atomic units (hartree bohr<math>^2</math>). It is written if {{TAG|WRT_NMRCUR}} is set. The format is the same as {{FILE|CHGCAR}} with a header to define the grid and then 3 blocks that correspond to <math>j_x</math>, <math>j_y</math>, and <math>j_z</math>. == Related tags and articles == {{TAG|WRT_NMRCUR}}, {{TAG|LCHIMAG}}, {{TAG|LLRAUG}} Category:Files Category:Output files Category:NMR")
10:36, 7 March 2025 Huebsch talk contribs created page Construction:WRT NMRCUR (Created page with "{{TAGDEF|WRT_NMRCUR|0 {{!}} 1 {{!}} 2 {{!}} 3 {{!}} 4| 0 }} Description: Allows to write the NMR current response in atomic units to file. ---- In conjunction with {{TAGO|LCHIMAG|True}}, {{TAG|WRT_NMRCUR}} allows to write the current response on the fine grid {{TAG|NGXF}} x {{TAG|NGYF}} x {{TAG|NGZF}} in atomic units (hartree bohr<math>^{-2}</math>) to an external magnetic field within linear response NMR. The output is written to {{...")
10:04, 7 March 2025 Csheldon talk contribs created page Construction:NICS (Created page with "{{TAGDEF|INICS|0 {{!}} 1 {{!}} 2| 0}} Description: calculate the nucleus independent chemical shifts (NICS) by means of linear response. ---- *{{TAG|INICS}}=0 :NICS are not calculated *{{TAG|INICS}}=1 :NICS values are calculated at positions defined in POSNICS *{{TAG|INICS}}=2 :NICS values are calculated at the grid points defined by the FFT. ---- The chemical shielding tensor is defined as: :<math> \sigma_{ij}(\mathbf{R}) = - \frac{ \partial B^{\mathrm{in}}_i(\mathbf{R...")
14:57, 5 March 2025 Pmelo talk contribs uploaded a new version of File:EELS bulk Si BSE TDHF Q2 result.png
14:56, 5 March 2025 Pmelo talk contribs uploaded a new version of File:EELS bulk Si BSE TDHF Q1 result.png