User contributions for Miranda.henrique

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18 October 2024

  • 13:0013:00, 18 October 2024 diff hist +981 N ELPH TRANSPORT DFERMI TOLCreated 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..."
  • 12:1712:17, 18 October 2024 diff hist −158 ELPH SELFEN CARRIER PER CELLNo edit summary
  • 12:1612:16, 18 October 2024 diff hist +1,537 ELPH SELFEN CARRIER PER CELLNo edit summary
  • 11:5911:59, 18 October 2024 diff hist +925 N ELPH TRANSPORT DRIVERCreated 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..."
  • 10:5410:54, 18 October 2024 diff hist +1,419 ELPH SELFEN CARRIER DENNo edit summary
  • 10:2210:22, 18 October 2024 diff hist +1 ELPH SELFEN MUNo edit summary
  • 10:2010:20, 18 October 2024 diff hist −5 ELPH SELFEN MUNo edit summary
  • 10:1610:16, 18 October 2024 diff hist −11 ELPH SELFEN MUNo edit summary Tag: Manual revert
  • 10:1610:16, 18 October 2024 diff hist +11 ELPH SELFEN MUNo edit summary Tag: Reverted
  • 10:0910:09, 18 October 2024 diff hist +323 ELPH SELFEN MUNo edit summary
  • 10:0410:04, 18 October 2024 diff hist −1 ELPH SELFEN MUNo edit summary
  • 10:0310:03, 18 October 2024 diff hist −8 ELPH SELFEN MUNo edit summary
  • 10:0010:00, 18 October 2024 diff hist +2,080 N ELPH SELFEN MUCreated 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>..."
  • 09:1609:16, 18 October 2024 diff hist −3 ELPH SELFEN CARRIER DENUndo revision 27136 by Miranda.henrique (talk) Tag: Undo
  • 09:1509:15, 18 October 2024 diff hist +1,015 N ELPH SELFEN CARRIER PER CELLCreated 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 DENNo edit summary Tag: Reverted
  • 08:4108:41, 18 October 2024 diff hist +1,012 N ELPH SELFEN CARRIER DENCreated 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 TEMPSCreated 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..."
  • 07:2807:28, 18 October 2024 diff hist +851 N ELPH ISMEARCreated 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..."

17 October 2024

16 October 2024

  • 15:3015:30, 16 October 2024 diff hist +165 ELPH SELFEN IKPTNo edit summary
  • 15:2815:28, 16 October 2024 diff hist +676 N ELPH SELFEN IKPTCreated 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..."
  • 15:2415:24, 16 October 2024 diff hist +1,116 N ELPH SELFEN KPTSCreated 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...."
  • 15:1115:11, 16 October 2024 diff hist +18 ELPH SELFEN BAND STOPNo edit summary
  • 15:1015:10, 16 October 2024 diff hist +483 N ELPH SELFEN BAND STARTCreated 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..."
  • 15:0815:08, 16 October 2024 diff hist +473 N ELPH SELFEN BAND STOPCreated 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."

9 October 2024

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

8 October 2024

7 October 2024

1 October 2024

30 September 2024

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