Band gap renormalization in diamond using one-shot method

Overview > Band gap renormalization in diamond using one-shot method > List of tutorials

Task

Calculating the zero-point renormalization of the band gap in cubic diamond carbon.

Input

POSCAR

C1  [FCC,FCC,cF8] (STD_PRIM doi:10.1016
   1.00000000000000
    0.00000000   7.13397200   7.13397200
    7.13397200   0.00000000   7.13397200
    7.13397200   7.13397200   0.00000000
   C
  128
Direct
   0.00000000   0.00000000   0.00000000
   0.25000000   0.00000000   0.00000000
   0.50000000   0.00000000   0.00000000
   0.75000000   0.00000000   0.00000000
   0.00000000   0.25000000   0.00000000
   0.25000000   0.25000000   0.00000000
   0.50000000   0.25000000   0.00000000
   0.75000000   0.25000000   0.00000000
   0.00000000   0.50000000   0.00000000
   0.25000000   0.50000000   0.00000000
   0.50000000   0.50000000   0.00000000
   0.75000000   0.50000000   0.00000000
   0.00000000   0.75000000   0.00000000
   0.25000000   0.75000000   0.00000000
   0.50000000   0.75000000   0.00000000
   0.75000000   0.75000000   0.00000000
   0.00000000   0.00000000   0.25000000
   0.25000000   0.00000000   0.25000000
   0.50000000   0.00000000   0.25000000
   0.75000000   0.00000000   0.25000000
   0.00000000   0.25000000   0.25000000
   0.25000000   0.25000000   0.25000000
   0.50000000   0.25000000   0.25000000
   0.75000000   0.25000000   0.25000000
   0.00000000   0.50000000   0.25000000
   0.25000000   0.50000000   0.25000000
   0.50000000   0.50000000   0.25000000
   0.75000000   0.50000000   0.25000000
   0.00000000   0.75000000   0.25000000
   0.25000000   0.75000000   0.25000000
   0.50000000   0.75000000   0.25000000
   0.75000000   0.75000000   0.25000000
   0.00000000   0.00000000   0.50000000
   0.25000000   0.00000000   0.50000000
   0.50000000   0.00000000   0.50000000
   0.75000000   0.00000000   0.50000000
   0.00000000   0.25000000   0.50000000
   0.25000000   0.25000000   0.50000000
   0.50000000   0.25000000   0.50000000
   0.75000000   0.25000000   0.50000000
   0.00000000   0.50000000   0.50000000
   0.25000000   0.50000000   0.50000000
   0.50000000   0.50000000   0.50000000
   0.75000000   0.50000000   0.50000000
   0.00000000   0.75000000   0.50000000
   0.25000000   0.75000000   0.50000000
   0.50000000   0.75000000   0.50000000
   0.75000000   0.75000000   0.50000000
   0.00000000   0.00000000   0.75000000
   0.25000000   0.00000000   0.75000000
   0.50000000   0.00000000   0.75000000
   0.75000000   0.00000000   0.75000000
   0.00000000   0.25000000   0.75000000
   0.25000000   0.25000000   0.75000000
   0.50000000   0.25000000   0.75000000
   0.75000000   0.25000000   0.75000000
   0.00000000   0.50000000   0.75000000
   0.25000000   0.50000000   0.75000000
   0.50000000   0.50000000   0.75000000
   0.75000000   0.50000000   0.75000000
   0.00000000   0.75000000   0.75000000
   0.25000000   0.75000000   0.75000000
   0.50000000   0.75000000   0.75000000
   0.75000000   0.75000000   0.75000000
   0.18750000   0.18750000   0.18750000
   0.43750000   0.18750000   0.18750000
   0.68750000   0.18750000   0.18750000
   0.93750000   0.18750000   0.18750000
   0.18750000   0.43750000   0.18750000
   0.43750000   0.43750000   0.18750000
   0.68750000   0.43750000   0.18750000
   0.93750000   0.43750000   0.18750000
   0.18750000   0.68750000   0.18750000
   0.43750000   0.68750000   0.18750000
   0.68750000   0.68750000   0.18750000
   0.93750000   0.68750000   0.18750000
   0.18750000   0.93750000   0.18750000
   0.43750000   0.93750000   0.18750000
   0.68750000   0.93750000   0.18750000
   0.93750000   0.93750000   0.18750000
   0.18750000   0.18750000   0.43750000
   0.43750000   0.18750000   0.43750000
   0.68750000   0.18750000   0.43750000
   0.93750000   0.18750000   0.43750000
   0.18750000   0.43750000   0.43750000
   0.43750000   0.43750000   0.43750000
   0.68750000   0.43750000   0.43750000
   0.93750000   0.43750000   0.43750000
   0.18750000   0.68750000   0.43750000
   0.43750000   0.68750000   0.43750000
   0.68750000   0.68750000   0.43750000
   0.93750000   0.68750000   0.43750000
   0.18750000   0.93750000   0.43750000
   0.43750000   0.93750000   0.43750000
   0.68750000   0.93750000   0.43750000
   0.93750000   0.93750000   0.43750000
   0.18750000   0.18750000   0.68750000
   0.43750000   0.18750000   0.68750000
   0.68750000   0.18750000   0.68750000
   0.93750000   0.18750000   0.68750000
   0.18750000   0.43750000   0.68750000
   0.43750000   0.43750000   0.68750000
   0.68750000   0.43750000   0.68750000
   0.93750000   0.43750000   0.68750000
   0.18750000   0.68750000   0.68750000
   0.43750000   0.68750000   0.68750000
   0.68750000   0.68750000   0.68750000
   0.93750000   0.68750000   0.68750000
   0.18750000   0.93750000   0.68750000
   0.43750000   0.93750000   0.68750000
   0.68750000   0.93750000   0.68750000
   0.93750000   0.93750000   0.68750000
   0.18750000   0.18750000   0.93750000
   0.43750000   0.18750000   0.93750000
   0.68750000   0.18750000   0.93750000
   0.93750000   0.18750000   0.93750000
   0.18750000   0.43750000   0.93750000
   0.43750000   0.43750000   0.93750000
   0.68750000   0.43750000   0.93750000
   0.93750000   0.43750000   0.93750000
   0.18750000   0.68750000   0.93750000
   0.43750000   0.68750000   0.93750000
   0.68750000   0.68750000   0.93750000
   0.93750000   0.68750000   0.93750000
   0.18750000   0.93750000   0.93750000
   0.43750000   0.93750000   0.93750000
   0.68750000   0.93750000   0.93750000
   0.93750000   0.93750000   0.93750000                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                 

KPOINTS

K-Points
 0
Gamma
 1  1  1
 0  0  0

INCAR

general:
 System = cd-C
 PREC = Accurate
 ALGO = FAST
 ISMEAR = 0 
 SIGMA = 0.1;
 IBRION = 6
 PHON_LMC = .TRUE.
 PHON_NSTRUCT = 0
 PHON_NTLIST = 1
 PHON_TLIST = 0.0

• The tags with "PHON_" control the electron phonon options. PHON_LMC enables electron phonon calculations using Monte Carlo sampling. By selecting PHON_NSTRUCT=0 a one-shot configuration is obtained. The PHON_NTLIST selects the number of temperatures for which the structure with the one shot calculation is obtained. This requires also the list of temperatures PHON_TLIST which have exact that number of elements.

Calculation

This example will use the one shot method (Electron-phonon interactions theory: ZG configuration (one-shot method)).

Download

Overview > Band gap renormalization in diamond using one-shot method > List of tutorials