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Step 5: the BSE calculation INCAR (copy INCAR.BSE INCAR): PREC = Normal ; ENCUT = 250 ALGO = BSE ANTIRES = 0 Request BSE calculation Use the Tamm-Dancoff approximation ISMEAR = 0 ; SIGMA = 0.01 ENCUTGW = 150 Energy cutoff for response functions NBANDS = 128 Use the same #-of-bands as in Step 2., otherwise the WAVEDER file can not be read correctly NBANDSO = 4 NBANDSV = 8 Setup BSE matrix for NBANDSO HOMOs and NBANDSV LUMOs OMEGAMAX = 20 PRECFOCK = Normal N.B.: This calculation needs the orbitals (WAVECAR file) of Step 3, and the derivative of the orbitals w.r.t. the Bloch wave vectors (WAVEDER file) written in Step 2. |
12Â¥2023-08-29 03:10:12
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VASP sucks! Goal: account for excitonic effects in the frequency dependent dielectric function • GW0+BSE: Solve the Bethe-Salpeter-Equation on top of GW0 WORKFLOW of a GW0+BSE calculation The workflow of the GW0+BSE calculation in job.sh consists of five consecutive steps: Step 1: a ¡°standard" DFT groundstate calculation Step 2: compute additional DFT ¡°virtual¡± orbitals (empty states): • Needs the WAVECAR from Step 1. Step 3: the GW0 calculation: • Needs the WAVECAR and WAVEDER files from Step 2. Step 4: (optional) use LOPTICS=.TRUE. to plot the IPA dielectric function using the GW0-QP energies instead of DFT eigenenergies • Needs the WAVECAR file from Step 3. Step 5: the BSE calculation: • Needs WAVECAR file from Step 3 and WAVEDER file from Step 2. |
6Â¥2023-08-28 10:16:03
7Â¥2023-08-28 15:48:51
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Step 1: a ¡°standard¡± DFT groundstate calculation KPOINTS (e.g. KPOINTS.6): 6x6x6 0 G 6 6 6 0 0 0 INCAR (copy INCAR.DFT to INCAR): PREC = Normal ENCUT = 250 Default Set cutoff energy to 250 eV ISMEAR = 0 SIGMA = 0.01 Gaussian smearing Set small smearing width KPAR = 2 Additional parallelization EDIFF = 1.E-8 Set tight convergence criterium |
8Â¥2023-08-29 02:56:10
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