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09:41, 15 October 2024 Karsai talk contribs created page Constrained molecuar dynamics calculations (Created page with "== How to == Geometric constraints are introduced by defining one or more entries with the STATUS parameter set to 0 in the {{FILE|ICONST}}-file. Constraints can be used within a standard NVT or NpT MD setting introduced by {{TAG|MDALGO}}=1|2|3. Note that fixing geometric parameters related to lattice vectors is not allowed within an NVT simulation (VASP would terminate with an error message). Constraints can be combined with restraints, time-dependent bias potentials ([...")
09:23, 15 October 2024 Svijay talk contribs created page Construction:KERNEL TRUNCATION/IDIMENSIONALITY CUTOFF (Created page with "{{TAGDEF|KERNEL_TRUNCATION/IDIMENSIONALITY_CUTOFF| 0 {{!}} 2 {{!}} 3} Description: {{TAG|KERNEL_TRUNCATION/IDIMENSIONALITY_CUTOFF}} specifies the type of boundary conditioned used to compute the local potential ----")
09:14, 15 October 2024 Csheldon talk contribs created page File:NEB.png
09:14, 15 October 2024 Csheldon talk contribs uploaded File:NEB.png
09:05, 15 October 2024 Schlipf talk contribs created page Construction:Structure optimization (Created page with "=== RMM-DIIS ({{TAG|IBRION}}=1) === For {{TAG|IBRION}}=1, a quasi-Newton (variable metric) algorithm is used to relax the ions into their instantaneous groundstate. The forces and the stress tensor are used to determine the search directions for finding the equilibrium positions (the total energy is not taken into account). This algorithm is very fast and efficient close to local minima, but fails badly if the initial positions are a bad guess (use {{TAG|IBRION}}=2 in t...")
08:26, 15 October 2024 Csheldon talk contribs uploaded a new version of File:Transition state pathway.png
07:56, 15 October 2024 Svijay talk contribs created page Construction:KERNEL TRUNCATION/LTRUNCATE COULOMB KERNEL (Created page with "{{TAGDEF|KERNEL_TRUNCATION/LTRUNCATE_COULOMB_KERNEL| .True. {{!}} .False.|.False.}} Description: {{TAG|KERNEL_TRUNCATION/LTRUNCATE_COULOMB_KERNEL}} truncates the coulomb kernel to remove electrostatic interactions along non-periodic dimensions ----")
07:27, 15 October 2024 Csheldon talk contribs uploaded a new version of File:Transition state pathway.png
07:14, 15 October 2024 Csheldon talk contribs uploaded a new version of File:Transition state pathway.png
15:04, 14 October 2024 Csheldon talk contribs created page File:Transition state pathway.png (Cl- + CH3Cl --> ClCH3 + Cl- reaction profile with reactants and products)
15:04, 14 October 2024 Csheldon talk contribs uploaded File:Transition state pathway.png (Cl- + CH3Cl --> ClCH3 + Cl- reaction profile with reactants and products)
13:56, 14 October 2024 Ftran talk contribs created page Construction:GGA (Created page with "{{TAGDEF|GGA|PE {{!}} RP {{!}} PS {{!}} AM {{!}} LIBXC {{!}} ...| exchange-correlation functional in accordance with the {{FILE|POTCAR}} file}} Description: {{TAG|GGA}} specifies a LDA or GGA exchange-correlation functional. ---- This tag was added to perform GGA calculations with pseudopotentials generated with conventional LDA reference configurations. {{NB| important| VASP recalculates the exchange-correlation energy inside the PAW sphere and corrects the atomic ener...")
12:01, 14 October 2024 Vaspmaster talk contribs created page Construction:Troubleshooting electronic convergence (Created page with "There can be many reasons why convergence to the electronic ground state fails. Below you find some strategies to overcome convergence issues in the electronic minimization. == Step-by-step instructions == '''Step 1:''' Simplify the calculation and reduce time-to-solution. Try to create a minimal INCAR file with as few tags as possible. If the calculation converges, then gradually add them back until you find which one was causi...")
08:36, 14 October 2024 Schlipf talk contribs created page Construction:IBRION (Created page with "{{TAGDEF|IBRION|-1 {{!}} 0 {{!}} 1 {{!}} 2 {{!}} 3 {{!}} 5 {{!}} 6 {{!}} 7 {{!}} 8 {{!}} 40 {{!}} 44}} {{DEF|IBRION|-1|for {{TAG|NSW}}{{=}}−1 or 0|0|else}} Description: {{TAG|IBRION}} determines how the ions are updated and moved. ---- For {{TAG|IBRION}}=0, a molecular dynamics is performed, whereas all other algorithms are destined for relaxations into a local energy minimum. For difficult relaxation problems it is recommended to use the conjugate gradient algori...")
08:15, 11 October 2024 User account Hampel talk contribs was created by Huebsch talk contribs
11:40, 10 October 2024 Csheldon talk contribs moved page Construction:VASP for chemists to Construction:VASP from Gaussian type orbitals
14:59, 9 October 2024 Miranda.henrique talk contribs created page ENCUTLR (Created page with "{{elph_release}} {{DISPLAYTITLE:ENCUTLR}} {{TAGDEF|ENCUTLR|[real]| 50 eV}} Description: reciprocal space cutoff for the treatment of the long-range contribution. ---- Similarly to the treatment of the long-range part of the force-constants, the potential and consequently the PAW strengths also require a special treatment{{cite|engel:prb:2022}}. == References == <references/>")
09:05, 8 October 2024 Miranda.henrique talk contribs created page TRANSPORT RELAXATION TIME (Created page with "{{elph_release}} {{DISPLAYTITLE:TRANSPORT_RELAXATION_TIME}} {{TAGDEF|TRANSPORT_RELAXATION_TIME|[real]| 1E-14}} Description: value of the constant relaxation time in unit of seconds. ---- This value is only used when {{TAG|ELPH_SCATTERING_APPROX}}=CRTA.")
08:50, 8 October 2024 Miranda.henrique talk contribs created page ELPH SCATTERING APPROX (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_SCATTERING_APPROX}} {{TAGDEF|ELPH_SCATTERING_APPROX|[string]| SERTA MRTA_LAMBDA CRTA - constant relaxation time approximation SERTA - self-energy relaxation time approximation")
07:33, 8 October 2024 Ces talk contribs created page This is a test (Created page with "<math> E=mc^2 </math>") Tag: Visual edit: Switched
14:24, 2 October 2024 Pmelo talk contribs created page Construction:LANCZOSTHR (Created page with "{TAGDEF|LANCZOSTHR|[real]}} {{DEF|LANCZOSTHR| <math>10^{-3}</math> | }} Description: {{TAG|LANCZOSTHR}} is used by the BSE Lanczos algorithm to stop the iterative procedure, once the dielectric function has reached numerical convergence. The difference between the dielectric function at two consecutive iterations, <math>i</math> and <math>i+1</math> is computed as root-mean-square over the frequency grid sampling ::<math> \mathrm{RMS}[\epsilon] = \sqrt{\sum_{j=1}^N\le...")
08:58, 1 October 2024 Miranda.henrique talk contribs created page ELPH KSPACING (Created page with "{{elph_release}} {{TAGDEF|ELPH_KSPACING|[real]|0.5}} Description: The tag {{TAG|ELPH_KSPACING}} determines the k point mesh if the {{FILE|KPOINTS_ELPH}} file is not present. ---- For additional details of how the k point mesh is generated, see the documentation of the {{TAG|KSPACING}} tag. == Related tags and articles == {{TAG|ELPH_RUN}}, {{FILE|KPOINTS_ELPH}}")
08:47, 1 October 2024 Miranda.henrique talk contribs created page KPOINTS ELPH (Created page with "{{elph_release}} {{DISPLAYTITLE:KPOINTS_ELPH}} {{FILE|KPOINTS_ELPH}} is an optional input file to perform an additional one-shot calculation after self-consistency is reached in the context of an electron-phonon calculation. The format is the same as for the {{FILE|KPOINTS}} file. VASP first performs a self-consistent calculation using the '''k''' points specified in the {{FILE|KPOINTS}} file and then performs an additional one-shot calculation to obtain the Kohn–S...")
16:28, 30 September 2024 Miranda.henrique talk contribs created page ELPH NBANDS (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_NBANDS}} {{TAGDEF|ELPH_NBANDS|[integer]| max({{TAG|NELECT}}/2+NIONS/2,{{TAG|NELECT}}*0.6)}} Description: number of bands to compute on the dense k point grid for the electron-phonon driver ---- For transport calculations, this value should be as little as possible while including all the states potentially participating in the transport calculation. If {{TAG|ELP...")
16:16, 30 September 2024 Miranda.henrique talk contribs created page ELPH SELFEN DELTA (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_SELFEN_DELTA}} {{TAGDEF|ELPH_SELFEN_DELTA|[real array]| 0.01}} Description: Complex imaginary shift to use when computing the self-energy due to electron-phonon coupling. ---- If the value is set to 0.0 then the tetrahedron method is used to perform the Brillouin zone integrals and evaluate only the imaginary part of the electron self-energy. This is the recommended option for Transport coefficients including electron-phonon scatt...")
15:22, 30 September 2024 Miranda.henrique talk contribs created page ELPH SELFEN GAPS (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_SELFEN_GAPS}} {{TAGDEF|ELPH_SELFEN_GAPS|[logical]|.false.}} Description: Find the direct and indirect gaps and the valence and conduction Kohn-Sham states that form it and select to compute their self-energy due to electron-phonon coupling. ---- This tag additionally activates the reporting of the value of the bandgap renormalization to the {{FILE|OUTCAR}} file $ grep -A7 'KS-QP gap (meV)' OUTCAR and {{FILE|vaspout.h5}} file un...")
09:53, 30 September 2024 Mani talk contribs created page Phelel params.hdf5 (Create phelel_params page)
09:01, 30 September 2024 Mani talk contribs moved page Construction:Transport coefficients including electron-phonon scattering to Transport coefficients including electron-phonon scattering
08:57, 30 September 2024 Mani talk contribs moved page Construction:Bandgap renormalization due to electron-phonon coupling to Bandgap renormalization due to electron-phonon coupling
08:55, 30 September 2024 Mani talk contribs moved page Construction:Electron-phonon potential from supercells to Electron-phonon potential from supercells
07:53, 30 September 2024 Mani talk contribs created page Template:Elph release (Add template for public pages of the upcoming electron-phonon release)
13:14, 10 September 2024 User account Dreith talk contribs was created by Vaspmaster talk contribs
13:13, 10 September 2024 User account Wwolf talk contribs was created by Vaspmaster 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
10:01, 30 August 2024 User account Ahampel talk contribs was created by Vaspmaster talk contribs
14:57, 29 August 2024 Karsai talk contribs created page ML LUSE NAMES (Created page with "{{DISPLAYTITLE:ML_LUSE_NAMES}} {{TAGDEF|ML_LUSE_NAMES|[logical]|.FALSE.}} Description: Decides whether trainings structures are additionally subdivided into groupes internally due to their structure name. ---- == Related tags and articles == {{TAG|ML_LMLFF}}, {{TAG|ML_WTOTEN}}, {{TAG|ML_WTIFOR}}, {{TAG|ML_WTSIF}}, {{TAG|ML_IWEIGHT}} {{sc|ML_IWEIGHT|Examples|Examples that use this tag}} ---- Category:INCAR tag Category:Machine-learned force fields")
13:53, 13 August 2024 Csheldon talk contribs moved page Construction:Born effective charges to Construction:VASP for chemists
12:43, 13 August 2024 Csheldon talk contribs moved page Construction:Pulay stress to Pulay stress
12:42, 13 August 2024 Csheldon talk contribs moved page Construction:Volume relaxation to Volume relaxation (Finished - ready to be move from construction)
12:20, 31 July 2024 Csheldon talk contribs uploaded a new version of File:Shape pulay grids.png
12:20, 31 July 2024 Csheldon talk contribs uploaded a new version of File:Pulay stress grids.png
15:20, 30 July 2024 Csheldon talk contribs created page Construction:Born effective charges (Created page with "Born effective charges # https://journals.aps.org/prb/abstract/10.1103/PhysRevB.58.6224 Equation: ::<math> Z_{\kappa,\beta\alpha}^* =\Omega_0\frac{\partial \mathcal{P}_{\mathrm{mac},\beta}}{\partial \tau_{\kappa,\alpha}(\textbf{q=0})} =\Omega_0\frac{\partial F_{\kappa,\alpha}}{\partial \mathcal{E}_\beta} \qquad {\alpha,\beta=x,y,z,}. </math> # https://journals.aps.org/prb/abstract/10.1103/PhysRevB.55.10355 = Introduction = Insert something from paper/ thesis then...")
15:07, 30 July 2024 Csheldon talk contribs created page Born effective charges (Created page with "Born effective charges https://journals.aps.org/prb/abstract/10.1103/PhysRevB.58.6224 Equation: ::<math> Z_{\kappa,\beta\alpha}=\Omega_0 \epsilon^\infty_{ij}=\delta_{ij}+ \frac{4\pi}{\epsilon_0}\frac{\partial P_i}{\partial \mathcal{E}_j} \qquad {i,j=x,y,z}. </math> https://journals.aps.org/prb/abstract/10.1103/PhysRevB.55.10355 = Introduction = Insert something from paper/ thesis then edit MIND THAT VASP outputs it oddly? = Calculating = Taken from Dielctric...")
15:03, 29 July 2024 Csheldon talk contribs uploaded a new version of File:Pulay stress grids.png (added lattice parameters)
14:35, 29 July 2024 Csheldon talk contribs uploaded a new version of File:Pulay stress grids.png (Added a few more labels)
14:29, 29 July 2024 Csheldon talk contribs uploaded a new version of File:Shape pulay grids.png (add lattice vectors)
13:59, 29 July 2024 Csheldon talk contribs created page File:Shape pulay grids.png (Change in G-vectors when shape changes and is reset)
13:59, 29 July 2024 Csheldon talk contribs uploaded File:Shape pulay grids.png (Change in G-vectors when shape changes and is reset)
09:23, 29 July 2024 Csheldon talk contribs created page File:Pulay stress grids.png (New .png version Illustration of volume change on grids, plane wave cutoff, and number of plane waves.)