User contributions for Miranda.henrique

13:0013:00, 18 October 2024 diff hist +981‎ N ELPH TRANSPORT DFERMI TOL ‎ 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..." current
12:1712:17, 18 October 2024 diff hist −158‎ ELPH SELFEN CARRIER PER CELL ‎No edit summary current
12:1612:16, 18 October 2024 diff hist +1,537‎ ELPH SELFEN CARRIER PER CELL ‎No edit summary
11:5911:59, 18 October 2024 diff hist +925‎ N ELPH TRANSPORT DRIVER ‎ 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..." current
10:5410:54, 18 October 2024 diff hist +1,419‎ ELPH SELFEN CARRIER DEN ‎No edit summary current
10:2210:22, 18 October 2024 diff hist +1‎ ELPH SELFEN MU ‎No edit summary current
10:2010:20, 18 October 2024 diff hist −5‎ ELPH SELFEN MU ‎No edit summary
10:1610:16, 18 October 2024 diff hist −11‎ ELPH SELFEN MU ‎No edit summary Tag: Manual revert
10:1610:16, 18 October 2024 diff hist +11‎ ELPH SELFEN MU ‎No edit summary Tag: Reverted
10:0910:09, 18 October 2024 diff hist +323‎ ELPH SELFEN MU ‎No edit summary
10:0410:04, 18 October 2024 diff hist −1‎ ELPH SELFEN MU ‎No edit summary
10:0310:03, 18 October 2024 diff hist −8‎ ELPH SELFEN MU ‎No edit summary
10:0010:00, 18 October 2024 diff hist +2,080‎ N ELPH SELFEN MU ‎ 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 k point grid {{FILE|KPOINTS_ELPH}}. This Fermi energy might be different from the one determined in the self-consistent calculation if the k..."
09:1609:16, 18 October 2024 diff hist −3‎ ELPH SELFEN CARRIER DEN ‎ Undo revision 27136 by Miranda.henrique (talk) Tag: Undo
09:1509:15, 18 October 2024 diff hist +1,015‎ N ELPH SELFEN CARRIER PER CELL ‎ 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..."
08:5208:52, 18 October 2024 diff hist +3‎ ELPH SELFEN CARRIER DEN ‎No edit summary Tag: Reverted
08:4108:41, 18 October 2024 diff hist +1,012‎ N 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..."
07:4307:43, 18 October 2024 diff hist +1,218‎ N 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..." current
07:2807:28, 18 October 2024 diff hist +851‎ N 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..." current

09:5809:58, 17 October 2024 diff hist −75‎ TRANSPORT NEDOS ‎No edit summary current
09:5809:58, 17 October 2024 diff hist +1,128‎ N 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,..."
09:4509:45, 17 October 2024 diff hist +958‎ N 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..." current
09:1809:18, 17 October 2024 diff hist −30‎ Transport coefficients including electron-phonon scattering ‎No edit summary current
09:1009:10, 17 October 2024 diff hist +196‎ ELPH SELFEN IKPT ‎No edit summary current
09:0909:09, 17 October 2024 diff hist +127‎ ELPH SELFEN KPTS ‎No edit summary current
09:0309:03, 17 October 2024 diff hist +23‎ ELPH SELFEN KPTS ‎No edit summary

15:3015:30, 16 October 2024 diff hist +165‎ ELPH SELFEN IKPT ‎No edit summary
15:2815:28, 16 October 2024 diff hist +676‎ N 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..."
15:2415:24, 16 October 2024 diff hist +1,116‎ N 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...."
15:1115:11, 16 October 2024 diff hist +18‎ ELPH SELFEN BAND STOP ‎No edit summary current
15:1015:10, 16 October 2024 diff hist +483‎ N 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..." current
15:0815:08, 16 October 2024 diff hist +473‎ N 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."

14:5914:59, 9 October 2024 diff hist +458‎ N 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/>" current

14:0814:08, 8 October 2024 diff hist +4‎ Template:Cite ‎No edit summary
10:0910:09, 8 October 2024 diff hist +350‎ Template:Cite ‎No edit summary
09:0509:05, 8 October 2024 diff hist +254‎ N 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." current
09:0209:02, 8 October 2024 diff hist +177‎ ELPH SCATTERING APPROX ‎No edit summary current
08:5608:56, 8 October 2024 diff hist +10‎ ELPH SCATTERING APPROX ‎No edit summary
08:5608:56, 8 October 2024 diff hist +673‎ ELPH SCATTERING APPROX ‎No edit summary
08:5008:50, 8 October 2024 diff hist +214‎ N 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"

06:5306:53, 7 October 2024 diff hist 0‎ Electron-phonon potential from supercells ‎No edit summary current
06:5306:53, 7 October 2024 diff hist 0‎ Construction:Category:Electron-phonon interactions ‎ →‎Electron-phonon matrix elements and physical observables current

15:0915:09, 1 October 2024 diff hist +5‎ Transport coefficients including electron-phonon scattering ‎ →‎Conductivity for metals
09:5809:58, 1 October 2024 diff hist +141‎ Transport coefficients including electron-phonon scattering ‎ →‎Conductivity for metals
09:1309:13, 1 October 2024 diff hist +2‎ Bandgap renormalization due to electron-phonon coupling ‎No edit summary current
08:5808:58, 1 October 2024 diff hist +380‎ N 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}}" current
08:4808:48, 1 October 2024 diff hist −1‎ Bandgap renormalization due to electron-phonon coupling ‎No edit summary
08:4708:47, 1 October 2024 diff hist +988‎ N 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..." current

16:2916:29, 30 September 2024 diff hist +5‎ Transport coefficients including electron-phonon scattering ‎ →‎Energy relaxation-time approximation
16:2816:28, 30 September 2024 diff hist +913‎ N 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..." current

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