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- 13:59, 16 October 2024 Karsai talk contribs created page Thermodynamic integration (Created page with "A detailed description of thermodynamic integration is given in reference {{cite|dorner:PRL:2018}}. The free energy of a fully interacting system can be written as the sum of the free energy a non-interacting reference system and the difference in the free energy of the fully interacting system and the non-interacting system ::<math> F_{1} = F_{0} + \Delta F_{0\rightarrow 1} </math>. Using thermodynamic integration the free energy difference between the two systems i...")
- 13:54, 16 October 2024 Karsai talk contribs created page Slow-growth approach calculations (Created page with "== Anderson thermostat == * For a slow-growth simulation, one has to perform a calcualtion very similar to {{TAG|Constrained molecular dynamics}} but additionally the transformation velocity-related {{TAG|INCREM}}-tag for each geometric parameter with <tt>STATUS=0</tt> has to be specified. For a slow-growth approach run with Andersen thermostat, one has to: #Set the standard MD-related tags: {{TAG|IBRION}}=0, {{TAG|TEBEG}}, {{TAG|POTIM}}, and {{TAG|NSW}} #Set {{TAG|MDAL...")
- 13:42, 16 October 2024 Hampel talk contribs created page Construction:Vasp.lock (Created page with "The {{FILE|vasp.lock}} file is only used in combination with the {{TAG|ICHARG}}=5 flag. In each SCF step before constructing the new charge density VASP checks if the {{FILE|vasp.lock}} file is present, and if not waits before continuing. The file is empty, and its content is not considered in any way by VASP. == Related tags and articles == {{TAG|ICHARG}}, {{FILE:GAMMA}}")
- 13:10, 16 October 2024 Karsai talk contribs created page Blue moon ensemble calculations (Created page with "The information needed to determine the blue moon ensemble averages within a Constrained molecular dynamics can be obtained by setting {{TAG|LBLUEOUT}}=.TRUE. The following output is written for each MD step in the file {{FILE|REPORT}}: >Blue_moon lambda |z|^(-1/2) GkT |z|^(-1/2)*(lambda+GkT) b_m> 0.585916E+01 0.215200E+02 -0.117679E+00 0.123556E+03 with the four numerical terms indicatin...")
- 11:55, 16 October 2024 Svijay talk contribs moved page Construction:KERNEL TRUNCATION/ISURFACE NORMAL to Construction:KERNEL TRUNCATION/ISURFACE
- 11:55, 16 October 2024 Karsai talk contribs created page Metadynamics calculations (Created page with " == How to == === Anderson thermostat === * For a metadynamics run with Andersen thermostat, one has to: #Set the standard MD-related tags: {{TAG|IBRION}}=0, {{TAG|TEBEG}}, {{TAG|POTIM}}, and {{TAG|NSW}} #Set {{TAG|MDALGO}}=1 ({{TAG|MDALGO}}=11 in VASP 5.x), and choose an appropriate setting for {{TAG|ANDERSEN_PROB}} #Set the parameters {{TAG|HILLS_H}}, {{TAG|HILLS_W}}, and {{TAG|HILLS_BIN}} #Define collective variables in the {{FILE|ICONST}}-file, and set the <code>S...")
- 11:49, 16 October 2024 Svijay talk contribs moved page Construction:KERNEL TRUNCATION/IDIMENSIONALITY CUTOFF to Construction:KERNEL TRUNCATION/IDIMENSIONALITY
- 11:48, 16 October 2024 Svijay talk contribs moved page Construction:KERNEL TRUNCATION/LCOARSEN BEFORE PAD to Construction:KERNEL TRUNCATION/LCOARSEN
- 11:42, 16 October 2024 Karsai talk contribs created page Biased molecular dynamics calculations (Created page with "== How to == *First one needs to setup a standard molecular dynamics run. The bias potentials are supported in both the NVT and NpT MD simulations, regardless of the particular thermostat and/or barostat setting. {{NB|mind|Mind that for VASP 5.x the biased molecular dynamics runs have to be chosen by adding 10 to the chosen value of {{TAG|MDALGO}}. E.g. {{TAG|MDALGO}}...")
- 11:41, 16 October 2024 Svijay talk contribs moved page Construction:KERNEL TRUNCATION/LTRUNCATE COULOMB KERNEL to Construction:KERNEL TRUNCATION/LTRUNCATE
- 07:55, 16 October 2024 Svijay talk contribs created page Construction:Charged systems with density functional theory (Created page with "On this page, we briefly describe technical issues caused by computing the energies of charged systems with periodic density functional theory calculations. We then discuss why the energies of charged systems diverge for systems with lower dimensionality, such as with surfaces (2D), nanowires (1D) and molecules (0D) while potentially providing useful information for bulk (3D) systems. Finally, we present methods implemented in VASP which allow for calculations of charged...")
- 07:47, 16 October 2024 Hampel talk contribs created page Construction:GAMMA (Created page with "The {{FILE|GAMMA}} file is an input file used with the {{TAG|ICHARG}}=5 tag. It's employed during electronic minimization to add occupations per k-point and orbital before calculating a new charge density. The file's format is structured as follows: 567 -1 ! Number of k-points, default number of bands 1 81 92 -0.88697620213424 -0.00000000000110 0.00952263319978 -0.00013538025816 -0.00003023919061 0.00036153047962 … 0.00952263319978 0.00013538025...")
- 06:24, 16 October 2024 Huebsch talk contribs deleted page This is a test (content was: "<math>\mathbf A</math> <math>supersecret \mathbf A</math> <math>1+1</math> This is a test edit This is a second test edit", and the only contributor was "Ces" (talk))
- 20:16, 15 October 2024 Svijay talk contribs created page Construction:KERNEL TRUNCATION/ISURFACE NORMAL (Created page with "{{TAGDEF|KERNEL_TRUNCATION/ISURFACE_NORMAL| 0 {{!}} 1 {{!}} 2 | 0}} Description: {{TAG|KERNEL_TRUNCATION/ISURFACE_NORMAL}} specifies the non-periodic dimension when performing calculations with 2D kernel truncation methods. ----")
- 14:55, 15 October 2024 Ftran talk contribs created page Construction:METAGGA (Created page with "{{TAGDEF|METAGGA|SCAN {{!}} RTPSS {{!}} MBJ {{!}} LIBXC {{!}} ...}} Default: The functional specified by {{TAG|LEXCH}} in the {{FILE|POTCAR}} if also {{TAG|GGA}} is not specified. Description: Selects a meta-GGA functional. ---- {{NB|mind| *If you select a meta-GGA functional, make sure that you use POTCAR files that are suited for meta-GGA functionals. However, note that this requirement does not concern the deorbitaliz...")
- 12:45, 15 October 2024 Schlipf talk contribs created page File:Structure optimization.png
- 12:45, 15 October 2024 Schlipf talk contribs uploaded File:Structure optimization.png
- 10:05, 15 October 2024 Svijay talk contribs created page Construction:KERNEL TRUNCATION/LCOARSEN BEFORE PAD (Created page with "{{TAGDEF|KERNEL_TRUNCATION/LCOARSEN_BEFORE_PAD| .True. {{!}} .False.|.True.}} Description: {{TAG|KERNEL_TRUNCATION/LCOARSEN_BEFORE_PAD}} speeds up computation of the local potential in the kernel truncation method by coarsening the charge density before padding it. ---- Kernel truncation methods require a fixed amount of vacuum in the cell.")
- 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 <b>k</b> point mesh if the {{FILE|KPOINTS_ELPH}} file is not present. ---- For additional details of how the <b>k</b> 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 <b>k</b> 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