New pages
- 13:00, 18 October 2024 ELPH TRANSPORT DFERMI TOL (hist | edit) [981 bytes] Miranda.henrique (talk | contribs) (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_TRANSPORT_DFERMI_TOL}} {{TAGDEF|ELPH_TRANSPORT_DFERMI_TOL|[real]|1e-6}} Description: choose the percentage of the integral of the derivative of the Fermi-dirac distribution with respect to the energy that is excluded from the integral that yields the Onsager coefficients. ---- Using this parameter, the values of {{TAG|ELPH_TRANSPORT_EMIN}} and {{TAG|ELPH_TRANSPORT_EMAX}} are automatically computed based on the list of chemical poten...")
- 12:18, 18 October 2024 ELPH DECOMPOSE (hist | edit) [1,199 bytes] Mani (talk | contribs) (Create page)
- 11:59, 18 October 2024 ELPH TRANSPORT DRIVER (hist | edit) [925 bytes] Miranda.henrique (talk | contribs) (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_TRANSPORT_DRIVER}} {{TAGDEF|ELPH_TRANSPORT_DRIVER|[integer]|{{TAG|ELPH_TRANSPORT_DRIVER}}}} Description: choose method to compute the Onsager coefficients, which are then used to compute the transport coefficients. ---- The transport coefficients can be computed using either of the options bellow, each with its own advantages and disadvantages. ; {{TAGO|ELPH_TRANSPORT_DRIVER|1|op==}} : Use a linear grid of energies with {{TAG|TRANS...")
- 11:26, 18 October 2024 ELPH USEBLAS (hist | edit) [464 bytes] Mani (talk | contribs) (Create page)
- 11:17, 18 October 2024 ELPH LR (hist | edit) [814 bytes] Mani (talk | contribs) (Create page)
- 10:00, 18 October 2024 ELPH SELFEN MU (hist | edit) [2,390 bytes] Miranda.henrique (talk | contribs) (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_SELFEN_MU}} {{TAGDEF|ELPH_SELFEN_MU|[real array]|0.0}} Description: list of chemical potentials at which to compute the electron-phonon self-energy and transport coefficients. ---- Each chemical potential specified in the list will be added to the Fermi energy determined for the <b>k</b> point grid {{FILE|KPOINTS_ELPH}}. This Fermi energy might be different from the one determined in the self-consistent calculation if the <b>k</b>...")
- 09:42, 18 October 2024 IFC LR (hist | edit) [996 bytes] Mani (talk | contribs) (Create page)
- 09:23, 18 October 2024 IFC ASR (hist | edit) [989 bytes] Mani (talk | contribs) (Create page)
- 09:15, 18 October 2024 ELPH SELFEN CARRIER PER CELL (hist | edit) [2,394 bytes] Miranda.henrique (talk | contribs) (Created page with "{{elph_release}} {{DISPLAYTITLE:ELPH_SELFEN_CARRIER_PER_CELL}} {{TAGDEF|ELPH_SELFEN_CARRIER_PER_CELL|[real array]|0.0}} Description: list of additional number of carriers at which to compute the electron-phonon self-energy and transport coefficients. ---- Each number of carriers specified in the array is added to the value of {{TAG|NELECT}} and the chemical potential computed for the list of temperatures specified by {{TAG|ELPH_SELFEN_TEMPS}}. A positive number adds e...")
- 08:41, 18 October 2024 ELPH SELFEN CARRIER DEN (hist | edit) [2,431 bytes] Miranda.henrique (talk | contribs) (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 ELPH IGNORE IMAG PHONONS (hist | edit) [1,143 bytes] Mani (talk | contribs) (Create page)
- 08:13, 18 October 2024 WANPROJ (hist | edit) [2,793 bytes] Mani (talk | contribs) (Create page)
- 07:43, 18 October 2024 ELPH SELFEN TEMPS (hist | edit) [1,218 bytes] Miranda.henrique (talk | contribs) (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 ELPH ISMEAR (hist | edit) [851 bytes] Miranda.henrique (talk | contribs) (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 <b>k</b> p...")
- 14:47, 17 October 2024 ELPH SELFEN WRANGE (hist | edit) [698 bytes] Mani (talk | contribs) (Create page)
- 14:06, 17 October 2024 TILAMBDA (hist | edit) [691 bytes] Karsai (talk | contribs) (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...")
- 13:37, 17 October 2024 ELPH SELFEN NW (hist | edit) [1,724 bytes] Mani (talk | contribs) (Create page)
- 11:35, 17 October 2024 ELPH NBANDS SUM (hist | edit) [1,436 bytes] Mani (talk | contribs) (Create page) Tag: Visual edit: Switched
- 10:08, 17 October 2024 Category:Electronic occupancy (hist | edit) [515 bytes] Huebsch (talk | contribs) (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.") originally created as "Electronic occupancy"
- 09:58, 17 October 2024 TRANSPORT NEDOS (hist | edit) [1,053 bytes] Miranda.henrique (talk | contribs) (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,...")
- 09:45, 17 October 2024 ELPH RUN (hist | edit) [958 bytes] Miranda.henrique (talk | contribs) (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 ELPH SELFEN DW (hist | edit) [855 bytes] Mani (talk | contribs) (Create page)
- 09:15, 17 October 2024 ELPH SELFEN FAN (hist | edit) [724 bytes] Mani (talk | contribs) (Create page)
- 08:29, 17 October 2024 ELPH SELFEN STATIC (hist | edit) [699 bytes] Mani (talk | contribs) (Create page)
- 15:28, 16 October 2024 ELPH SELFEN IKPT (hist | edit) [1,037 bytes] Miranda.henrique (talk | contribs) (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 <b>k</b> 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 ELPH SELFEN KPTS (hist | edit) [1,266 bytes] Miranda.henrique (talk | contribs) (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 <b>k</b> 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 ELPH SELFEN BAND START (hist | edit) [483 bytes] Miranda.henrique (talk | contribs) (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 <b>k</b> points an...")
- 15:08, 16 October 2024 ELPH SELFEN BAND STOP (hist | edit) [491 bytes] Miranda.henrique (talk | contribs) (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 <b>k</b> points and bands.")
- 14:02, 16 October 2024 Thermodynamic integration calculations (hist | edit) [3,612 bytes] Karsai (talk | contribs) (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 Thermodynamic integration (hist | edit) [7,116 bytes] Karsai (talk | contribs) (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 Slow-growth approach calculations (hist | edit) [2,241 bytes] Karsai (talk | contribs) (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...")
- 13:10, 16 October 2024 Blue moon ensemble calculations (hist | edit) [2,489 bytes] Karsai (talk | contribs) (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 Metadynamics calculations (hist | edit) [2,289 bytes] Karsai (talk | contribs) (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...")
- 11:42, 16 October 2024 Biased molecular dynamics calculations (hist | edit) [9,330 bytes] Karsai (talk | contribs) (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}}...")
- 09:41, 15 October 2024 Constrained molecuar dynamics calculations (hist | edit) [649 bytes] Karsai (talk | contribs) (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 ([...")
- 14:59, 9 October 2024 ENCUTLR (hist | edit) [458 bytes] Miranda.henrique (talk | contribs) (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 TRANSPORT RELAXATION TIME (hist | edit) [254 bytes] Miranda.henrique (talk | contribs) (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 ELPH SCATTERING APPROX (hist | edit) [1,074 bytes] Miranda.henrique (talk | contribs) (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")
- 08:58, 1 October 2024 ELPH KSPACING (hist | edit) [380 bytes] Miranda.henrique (talk | contribs) (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 KPOINTS ELPH (hist | edit) [988 bytes] Miranda.henrique (talk | contribs) (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 ELPH NBANDS (hist | edit) [913 bytes] Miranda.henrique (talk | contribs) (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 ELPH SELFEN DELTA (hist | edit) [1,026 bytes] Miranda.henrique (talk | contribs) (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 ELPH SELFEN GAPS (hist | edit) [928 bytes] Miranda.henrique (talk | contribs) (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 Phelel params.hdf5 (hist | edit) [621 bytes] Mani (talk | contribs) (Create phelel_params page)
- 14:57, 29 August 2024 ML LUSE NAMES (hist | edit) [1,295 bytes] Karsai (talk | contribs) (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 tagCategory:Machine-learned force fields")
- 15:07, 30 July 2024 Born effective charges (hist | edit) [3,876 bytes] Csheldon (talk | contribs) (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...")