Equilibrium volume of Si in the RPA: Difference between revisions
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== Task == | |||
Calculation of the equilibrium lattice constant of Si in the RPA (ACFDT). | |||
== Calculation == | |||
The workflow of RPA total energy calculations consists of five consecutive steps: | |||
*Step 1: a “standard” DFT groundstate calculation with a “dense” mesh of k-points. | |||
*Step 2: compute the Hartree-Fock energy using the orbitals of Step 1. Needs {{TAG|WAVECAR}} file from step 1. | |||
*Step 3: a “standard” DFT groundstate calculation with “coarse” mesh of k-points. | |||
*Step 4: obtain DFT “virtual” orbitals (empty states). Needs {{TAG|WAVECAR}} file from step 3. | |||
*Step 5: the RPA correlation energy (ACFDT) calculation. Needs {{TAG|WAVECAR}} and {{TAG|WAVEDER}} files from step 4. | |||
In case of metallic systems there is an additional step between Steps 4 and 5, that is beyond the | |||
scope of this example. | |||
All of the calculation steps are prepared in the script doall.sh. | |||
=== Step 1 === | |||
---- | ---- | ||
== Used INCAR Tags == | == Used INCAR Tags == | ||
Revision as of 09:45, 3 April 2018
Overview > bandgap of Si in GW > bandstructure of Si in GW (VASP2WANNIER90) > bandstructure of SrVO3 in GW > CRPA of SrVO3 > Equilibrium volume of Si in the RPA > List of tutorials
Task
Calculation of the equilibrium lattice constant of Si in the RPA (ACFDT).
Calculation
The workflow of RPA total energy calculations consists of five consecutive steps:
- Step 1: a “standard” DFT groundstate calculation with a “dense” mesh of k-points.
- Step 2: compute the Hartree-Fock energy using the orbitals of Step 1. Needs WAVECAR file from step 1.
- Step 3: a “standard” DFT groundstate calculation with “coarse” mesh of k-points.
- Step 4: obtain DFT “virtual” orbitals (empty states). Needs WAVECAR file from step 3.
- Step 5: the RPA correlation energy (ACFDT) calculation. Needs WAVECAR and WAVEDER files from step 4.
In case of metallic systems there is an additional step between Steps 4 and 5, that is beyond the scope of this example.
All of the calculation steps are prepared in the script doall.sh.
Step 1
Used INCAR Tags
AEXX, AGGAC, ALDAC, ALGO, EDIFF, ISMEAR, KPAR, LHFCALC, LOPTICS, LWAVE, NBANDS, NELM, NKRED, NOMEGA, SIGMA, SYSTEM
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Overview > bandgap of Si in GW > bandstructure of Si in GW (VASP2WANNIER90) > bandstructure of SrVO3 in GW > CRPA of SrVO3 > Equilibrium volume of Si in the RPA > List of tutorials
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