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BSE+GW计算光学吸收谱(激子结合能)
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| 大家好，请问大家谁有BSE+GW计算光学吸收谱(激子结合能)的INCAR设置步骤，KPOINTS和注意事项，要求能计算成功，我要计算的是二维材料，官网和网上的一些教程就不要推荐了，我已经试过！ |
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shijing879(金币+1): 谢谢参与
shijing879(金币+1): 谢谢参与
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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. |
6楼2023-08-28 10:16:03
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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 |
8楼2023-08-29 02:56:10
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•Step 2: compute additional DFT “virtual” orbitals (empty states) INCAR (copy INCAR.DIAG to INCAR): PREC = Normal ; ENCUT = 250 ALGO = Exact NELM = 1 Exact diagonalisation of the Hamiltonian Only 1 electronic step ISMEAR = 0 ; SIGMA = 0.01 NBANDS = 128 Keep 128 bands after diagonalisation LOPTICS = .TRUE. LPEAD = .TRUE. Compute derivative of the orbitals w.r.t. the Bloch wave vector (stored in the WAVEDER file) using the PEAD formalism OMEGAMAX = 40 N.B.: This calculation needs the orbitals (WAVECAR file) written in Step 1. |
9楼2023-08-29 02:58:01
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Step 3: RPA quasiparticles: single-shot GW (G0W0) INCAR (copy INCAR.GW0 INCAR): PREC = Normal ; ENCUT = 250 ALGO = GW0 ; NELM = 1 Request G0W0 calculation ISMEAR = 0 ; SIGMA = 0.01 ENCUTGW = 150 NOMEGA = 50 OMEAGTL = 280 PRECFOCK = Normal Eenergy cutoff for response functions Number of points for frequency integration NBANDS = 128 Use the same #-of-bands as in Step 2., otherwise the WAVEDER file can not be read correctly NBANDSGW = 12 Compute QP energies only for the first 12 bands KPAR = 2 LWAVE = .TRUE. Write WAVECAR (contains QP-energies) N.B.: This calculation needs the orbitals (WAVECAR file) , and the derivative of the orbitals w.r.t. the Bloch wave vectors (WAVEDER file) written in Step 2. |
10楼2023-08-29 03:03:57
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Step 4: (optional) plot IPA dielectric function using G0W0QP-energies INCAR (copy INCAR.NONE INCAR): ALGO = Nothing ; NELM = 1 Do nothing except read WAVECAR and proceed to post-processing NBANDS = 128 LWAVE = .FALSE. Do not write WAVECAR LOPTICS = .TRUE. ; LPEAD = .TRUE. Compute IPA dielectric function |
11楼2023-08-29 03:07:17
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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. |
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17楼2024-11-19 18:37:07
简单回复
2023-08-27 15:44
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shijing879(金币+1): 谢谢参与
toppaper3楼
2023-08-27 16:11
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tzynew4楼
2023-08-27 16:53
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shijing879(金币+1): 谢谢参与
2023-08-27 19:53
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shijing879(金币+1): 谢谢参与
XG-WUST18楼
2024-11-24 07:11
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