Band gap renormalization in diamond using one-shot method: Difference between revisions

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


== Input ==
== Input ==


=== {{TAG|POSCAR}} ===
=== {{TAG|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                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                               




=== {{TAG|KPOINTS}} ===
=== {{TAG|KPOINTS}} ===
K-Points
  0
Gamma
  1  1  1
  0  0  0


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


== Calculation ==
== Calculation ==

Revision as of 07:35, 19 August 2020

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


Calculation

Download

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