Temperature effect on IP RPA

[muhammadhasan]

Hi,

I chose Fermi-Dirac smearing to treat the partial occupancies for graphene with different temperatures. For example: 300 K and 1000 K correspond to a smearing width of 0.0019 Ry and 0.0063 Ry respectively (K_B*T= smearing width). I have used those values in non self consistent field calculation in Quantum Espresso. However, after generating the yambo input file (yambo -o c), in the r-setup file I have seen it is showing 300 K in both cases.

This is the portion of r-setup for 300K (0.0019 Ry)

Code: Select all

[02.05] Energies & Occupations
  ==============================

  [X] === General ===
  [X] Electronic Temperature                        :  0.258606E-1   300.100    [eV K]
  [X] Bosonic    Temperature                        :  0.258606E-1   300.100    [eV K]
  [X] Finite Temperature mode                       : yes
  [X] El. density                                   :  0.84804E+23 [cm-3]
  [X] Fermi Level                                   : -4.223985 [eV]

  [X] === Gaps and Widths ===
  [X] Conduction Band Min                           : -4.223985 [eV]
  [X] Valence Band Max                              : -4.223985 [eV]
  [X] Filled Bands                                  :  3
  [X] Metallic Bands                                :   4   5
  [X] Empty Bands                                   :   6  15
   
  [X] === Metallic Characters ===
  [X] N of el / N of met el                         :  8.000000  1.999995
  [X] Average metallic occ.                         :  0.249999

This is the portion of r-setup for 1000K (0.0063 Ry)

Code: Select all

  [02.05] Energies & Occupations
  ==============================

  [X] === General ===
  [X] Electronic Temperature                        :  0.258606E-1   300.100    [eV K]
  [X] Bosonic    Temperature                        :  0.258606E-1   300.100    [eV K]
  [X] Finite Temperature mode                       : yes
  [X] El. density                                   :  0.84804E+23 [cm-3]
  [X] Fermi Level                                   : -4.223998 [eV]

  [X] === Gaps and Widths ===
  [X] Conduction Band Min                           : -4.223998 [eV]
  [X] Valence Band Max                              : -4.223998 [eV]
  [X] Filled Bands                                  :  3
  [X] Metallic Bands                                :   4   5
  [X] Empty Bands                                   :   6  15
   
  [X] === Metallic Characters ===
  [X] N of el / N of met el                         :  8.000000  1.999995
  [X] Average metallic occ.                         :  0.249999

There is not any differences. Would you please let me know why there is no differences even if I change the smearing width? or How can I change the temperature (electron) in yambo?

Thankyou
Best
M J Hasan
PhD student
Mechanical Engineering
University of Maine

[Daniele Varsano]

Dear M J Hasan,

you can do that by adding ElecTemp in all your Yambo input files, setting it to the desired temperature.

Yambo uses Fermi Dirac function.

Best,

Daniele