Band gap renormalization in diamond using one-shot method: Difference between revisions
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{{TAGBL|PHON_TLIST}} = 0.0 | {{TAGBL|PHON_TLIST}} = 0.0 | ||
*The tags with "PHON_" control the electron phonon options. {{TAG|PHON_LMC}} enables electron phonon calculations using Monte Carlo sampling. By selecting { | *The tags with "PHON_" control the electron phonon options. {{TAG|PHON_LMC}} enables electron phonon calculations using Monte Carlo sampling. By selecting {{TAG|PHON_NSTRUCT}}=0 a one-shot configuration is obtained. The {{TAG|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 {{TAG|PHON_TLIST}} which have exact that number of elements. | ||
== Calculation == | == Calculation == | ||
Revision as of 07:39, 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
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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.