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13:37, 17 October 2024 Mani talk contribs created page ELPH SELFEN NW (Create page)
11:35, 17 October 2024 Mani talk contribs created page ELPH NBANDS SUM (Create page) Tag: Visual edit: Switched
10:09, 17 October 2024 Huebsch talk contribs moved page Electronic occupancy to Category:Electronic occupancy
10:08, 17 October 2024 Huebsch talk contribs created page Electronic occupancy (Created page with "Within the PAW method there is the occupation <math>f_k</math> for the plane-wave part and the on-site occupation matrix <math>\rho</math> that characterize the electronic state. Below we list tags and sections that can be used to influence the occupation, besides the obvious influence of the specific structure and exchange-correlation effects.")
09:58, 17 October 2024 Miranda.henrique talk contribs created page TRANSPORT NEDOS (Created page with "{{elph_release}} {{DISPLAYTITLE:TRANSPORT_NEDOS}} {{TAGDEF|TRANSPORT_NEDOS|[integer]|501}} Description: Choose the number of points in the Gauss-Legendre integration grid for the computation of the Onsager coefficients, which in turn are used to compute the transport coefficients. ---- By a variable change in the integral of the transport function, it is possible to use Gauss-Legendre quadrature to evaluate the Onsager coefficients. By increasing the number of points,...")
09:47, 17 October 2024 Huebsch talk contribs created page PAW (Redirected page to Category:Projector-augmented-wave method) Tag: New redirect
09:45, 17 October 2024 Miranda.henrique talk contribs created page ELPH RUN (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_RUN}} {{TAGDEF|ELPH_RUN|[logical]|.false.}} Description: Select whether to run and electron-phonon calculation. ---- This flag determined whether an electron-phonon calculation should be performed. The most fundamental quantity we compute are the electron-phonon matrix elements. These can simply be written to file when {{TAGO|ELPH_DRIVER|MELS}} for further post-processing. Additionally, one can directly use these matrix elements to...")
09:17, 17 October 2024 Mani talk contribs created page ELPH SELFEN DW (Create page)
09:15, 17 October 2024 Mani talk contribs created page ELPH SELFEN FAN (Create page)
08:29, 17 October 2024 Mani talk contribs created page ELPH SELFEN STATIC (Create page)
18:16, 16 October 2024 Jona talk contribs created page Construction:Molecular dynamics propagation algorithms (Created page with " In molecular dynamics simulations the positions <math>\mathbf{r}_{i}(t)</math> and velocities <math>\mathbf{v}_{i}(t)</math> are monitored as functions of time <math>t</math>. This time dependence is obtained by integrating Newton's equations of motion. To solve the equations of motions a color mix of integration algorithms was developed. The time dependence of a particle can be expressed in a Taylor expansion ::<math> \mathbf{r}_{i}(t+\Delta t) = \mathbf{r}_{i}(t) +...")
16:05, 16 October 2024 Svijay talk contribs moved page Construction:Dipole correction and charged defects to Construction:Dipole correction applied to defects and charged defects
15:28, 16 October 2024 Miranda.henrique talk contribs created page ELPH SELFEN IKPT (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_SELFEN_IKPT}} {{TAGDEF|ELPH_SELFEN_IKPT|[real array]|All k-points}} Description: Compute the electron self-energy due to electron-phonon for a list of k-points specified by their index in the irreducible Brillouin zone generated from {{FILE|KPOINTS_ELPH}}. ---- For example, to select to compute for 4 different k points we specify their index in the {{FILE|INCAR}} file {{TAGBL|ELPH_SELFEN_IKPT}} = 1 3 6 8 This tag can be u...")
15:24, 16 October 2024 Miranda.henrique talk contribs created page ELPH SELFEN KPTS (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_SELFEN_KPTS}} {{TAGDEF|ELPH_SELFEN_KPTS|[real array]|All k-points}} Description: Compute the electron self-energy due to electron-phonon for a list of k-points specified by their reduced coordinates. ---- For example, to select to compute for 4 different k points we specify their coordinates in the {{FILE|INCAR}} file {{TAGBL|ELPH SELFEN KPTS}} = 0.0 0.0 0.0\ 0.5 0.5 0.0\ 0.5 0....")
15:10, 16 October 2024 Miranda.henrique talk contribs created page ELPH SELFEN BAND START (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_SELFEN_BAND_START}} {{TAGDEF|ELPH_SELFEN_BAND_START|[real]|1}} Description: Compute the electron self-energy due to electron-phonon coupling only for bands with indexes starting from ELPH_SELFEN_START. ---- This tag can be used in combination with {{TAG|ELPH_SELFEN_KPTS}}, {{TAG|ELPH_SELFEN_IKPT}} or {{TAG|ELPH_SELFEN_BAND_STOP}} to select the calculation of the electron-phonon self-energy for a particular set of k points an...")
15:08, 16 October 2024 Miranda.henrique talk contribs created page ELPH SELFEN BAND STOP (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_SELFEN_BAND_STOP}} {{TAGDEF|ELPH_SELFEN_BAND_STOP|[real]|1}} Description: Compute the electron self-energy due to electron-phonon coupling only for bands with indexes until ELPH_SELFEN_STOP. ---- This tag can be used in combination with {{TAG|ELPH_SELFEN_KPTS}}, {{TAG|ELPH_SELFEN_IKPT}} or {{TAG|ELPH_SELFEN_BAND_START}} to select the calculation of the electron-phonon self-energy for a particular set of k points and bands.")
14:24, 16 October 2024 Pmelo talk contribs created page File:TIMEEV bulk Si dielectric function.png (Shows the imaginary part of the dielectric function of bulk Si from the example used in the Time-evolution page.)
14:24, 16 October 2024 Pmelo talk contribs uploaded File:TIMEEV bulk Si dielectric function.png (Shows the imaginary part of the dielectric function of bulk Si from the example used in the Time-evolution page.)
14:18, 16 October 2024 Pmelo talk contribs created page File:TIMEEV bulk Si dielectric function.pdf (Shows the imaginary part of the dielectric function of bulk Si from the example used in the Time-evolution page.)
14:18, 16 October 2024 Pmelo talk contribs uploaded File:TIMEEV bulk Si dielectric function.pdf (Shows the imaginary part of the dielectric function of bulk Si from the example used in the Time-evolution page.)
14:12, 16 October 2024 Svijay talk contribs created page Construction:Dipole correction and charged defects (Created page with "Energies of charged defects in semiconductors converge very slowly with respect to the size of the supercell.")
14:02, 16 October 2024 Karsai talk contribs created page Thermodynamic integration calculations (Created page with "A detailed description of calculations using thermodynamic integration within VASP is given in the supplemental information of reference {{cite|dorner:PRL:2018}} ('''caution''': the tag ''ISPECIAL''=0 used in that reference is not valid anymore, instead the tag {{TAG|PHON_NSTRUCT}}=-1 is used). The tag {{TAG|SCALEE}} sets the coupling parameter <math>\lambda</math> and hence controls the Hamiltonian of the calculation. By default {{TAG|SCALEE}}=1 and the scaling of the...")
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)