Band gap renormalization in diamond using one-shot method: Difference between revisions
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The calculation consists of the following steps: | The calculation consists of the following steps: | ||
#Obtain new "distorted" {{TAG|POSCAR}} file which contains the electron-phonon interactions. At zero temperature that file is called '''POSCAR.T=0. | #Obtain new "distorted" {{TAG|POSCAR}} file which contains the electron-phonon interactions. At zero temperature that file is called '''POSCAR.T=0.'''. | ||
== Download == | == Download == | ||
Revision as of 07:51, 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.
- IBRION=6 is selected to obtain the eigenvectors and eigenvalues of the dynamical matrix at the Gamma point.
Calculation
This example will use a one-shot method, where only a single structure comprising the electron-phonon interactions is required for a given temperature.
The calculation consists of the following steps:
- Obtain new "distorted" POSCAR file which contains the electron-phonon interactions. At zero temperature that file is called POSCAR.T=0..