ELPH SELFEN CARRIER DEN

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ELPH_SELFEN_CARRIER_DEN = [real array]
Default: ELPH_SELFEN_CARRIER_DEN = 0.0 

Description: list of additional carrier densities in units of $m^{-3}$ 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 NELECT and the chemical potential computed for the list of temperatures specified by ELPH_SELFEN_TEMPS.

For example, if ELPH_SELFEN_CARRIER_DEN = 1e+16 1e+17 1e+18 the Chemical potential section in the OUTCAR file might show something like

                  Number of electrons per cell
                  ----------------------------
T=      0.00000000    18.00000048    18.00000477    18.00004770
T=    100.00000000    18.00000048    18.00000477    18.00004770
T=    200.00000000    18.00000048    18.00000477    18.00004770
T=    300.00000000    18.00000048    18.00000477    18.00004770
T=    400.00000000    18.00000048    18.00000477    18.00004770
T=    500.00000000    18.00000048    18.00000477    18.00004770
                  ----------------------------
                      Chemical potential
                  ----------------------------
T=      0.00000000     3.59844447     3.63257112     3.70609450
T=    100.00000000     3.59030071     3.62874001     3.70431410
T=    200.00000000     3.56867975     3.61741491     3.69897926
T=    300.00000000     3.56382644     3.60063388     3.69013925
T=    400.00000000     3.57552043     3.59226062     3.67812706
T=    500.00000000     3.58994519     3.59815865     3.66491104
                  ----------------------------

The number of elements in ELPH_SELFEN_CARRIER_DEN determines the number of columns, the number of elements in ELPH_SELFEN_TEMPS the number of rows in the tables above.

Instead of specifying a carrier density, it is possible to explicitly specify the additional number of electrons to be added by using the ELPH_SELFEN_CARRIER_PER_CELL tag. Alternatively, one can specify the chemical potential directly and determine the carrier concentration using ELPH_SELFEN_MU.

The information related to the chemical potential calculation can be found under the Chemical potential calculation section in the OUTCAR.