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09:02, 18 October 2024 Singraber talk contribs created page Construction:VASPml library (Created page with "'''VASPml''' is a C++ library accompanying '''VASP''', providing functionality related to machine-learned force fields. It is supposed to extend, and eventually replace, the original Fortran machine learning code inside '''VASP'''. Currently, it does not yet offer any training capabilities but rather focuses on inference. At this point '''VASPml''' is in a beta-testing stage and provides its first application, an interface to the popular molecular dynamics (MD) software...")
08:41, 18 October 2024 Miranda.henrique talk contribs created page ELPH SELFEN CARRIER DEN (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_SELFEN_CARRIER_DEN}} {{TAGDEF|ELPH_SELFEN_CARRIER_DEN|[real array]|0.0}} Description: list of additional carrier densities in units of <math>m^{-3}</math> at which to compute the electron-phonon self-energy and transport coefficients. ---- From each carrier density specified in the array, a positive (electron doping) or negative (hole doping) number of electrons is added to the value of {{TAG|NELECT}} and the chemical potential com...")
08:39, 18 October 2024 Mani talk contribs created page ELPH IGNORE IMAG PHONONS (Create page)
08:13, 18 October 2024 Mani talk contribs created page WANPROJ (Create page)
08:05, 18 October 2024 Csheldon talk contribs created page File:Idm single image.png (step d IDM plot from Tomas Bucko)
08:05, 18 October 2024 Csheldon talk contribs uploaded File:Idm single image.png (step d IDM plot from Tomas Bucko)
08:05, 18 October 2024 Csheldon talk contribs created page File:IDM.png (IDM plot from Tomas Bucko)
08:05, 18 October 2024 Csheldon talk contribs uploaded File:IDM.png (IDM plot from Tomas Bucko)
08:04, 18 October 2024 Csheldon talk contribs created page File:IRC.png (IRC plot from Tomas Bucko)
08:04, 18 October 2024 Csheldon talk contribs uploaded File:IRC.png (IRC plot from Tomas Bucko)
07:43, 18 October 2024 Miranda.henrique talk contribs created page ELPH SELFEN TEMPS (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_SELFEN_TEMPS}} {{TAGDEF|ELPH_SELFEN_TEMPS|[real array]|0 100 200 300 400 500}} Description: list of temperatures for which to compute the electron self-energy due to electron-phonon coupling. ---- This list of temperatures is used to determine the chemical potential, the occupation factors entering the electron self-energy due to electron-phonon coupling as well as the transport coefficients in the context of a Transport_coeffici...")
07:28, 18 October 2024 Miranda.henrique talk contribs created page ELPH ISMEAR (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_ISMEAR}} {{TAGDEF|ELPH_ISMEAR|[integer]|{{TAG|ISMEAR}}}} Description: Choose the smearing method to determine the fermi level and chemical potential before an electron-phonon calculation. ---- The possible values and their meaning are documented in {{TAG|ISMEAR}}. The difference between {{TAG|ISMEAR}} and this tag is that this tag refers to the step where the chemical potential is determined for the Kohn-Sham states on a k p...")
07:13, 18 October 2024 Huebsch talk contribs moved page Construction:Vasp.lock to Vasp.lock without leaving a redirect
07:10, 18 October 2024 Huebsch talk contribs moved page Construction:GAMMA to GAMMA without leaving a redirect
16:06, 17 October 2024 Pmelo talk contribs uploaded a new version of File:TIMEEV bulk Si dielectric function py4vasp.png
16:05, 17 October 2024 Pmelo talk contribs uploaded a new version of File:TIMEEV bulk Si dielectric function py4vasp.png
15:52, 17 October 2024 Pmelo talk contribs created page File:TIMEEV bulk Si dielectric function py4vasp.png (Plot of real/imaginary part of the dielectric function of bulk Si obtained with py4vasp for the Time-evolution page)
15:52, 17 October 2024 Pmelo talk contribs uploaded File:TIMEEV bulk Si dielectric function py4vasp.png (Plot of real/imaginary part of the dielectric function of bulk Si obtained with py4vasp for the Time-evolution page)
14:47, 17 October 2024 Mani talk contribs created page ELPH SELFEN WRANGE (Create page)
14:06, 17 October 2024 Karsai talk contribs created page TILAMBDA (Created page with "{{DISPLAYTITLE:TILAMBDA}} {{TAGDEF|TILAMBDA|real | 0.0}} Description: {{TAG|TILAMBDA}} defines the coupling parameter <math>\lambda</math> used in Thermodynamic integration with harmonic reference. The value of <math>\lambda</math> must be from the inverval <math>\langle 0, 1 \rangle</math>. == Related tags and articles == {{TAG|HESSEMAT}}, {{TAG|REPORT}} Category:INCARCategory:Adva...")
13:40, 17 October 2024 Huebsch talk contribs created page Dielectric function (Redirected page to Category:Dielectric properties) Tag: New redirect
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