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léon_WANG木虫 (小有名气)
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[求助]
为什么vasp DFT与GW0计算后的wannier插值能带完全一样 已有1人参与
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如题，照官网SrVO3算例弄的Bulk Si能带结构计算。从DFT获得的gap为0.62eV，G0W0获得的gap为1.16eV，但两者的wannier插值能带完全一样。求解。 脚本如下： $ECHO " The real work starts here ...\\n" # DFT calculation $ECHO " step 1: scf calculation ...\\n" cat > KPOINTS.8 << EOF Automatic 0 Gamma 8 8 8 0 0 0 EOF cp KPOINTS.8 KPOINTS #rm WAVECAR* WAVEDER* cat > POSCAR << EOF Si 5.4300 0.5 0.5 0.0 0.0 0.5 0.5 0.5 0.0 0.5 2 cart 0.00 0.00 0.00 0.25 0.25 0.25 EOF cat > INCAR.DFT << EOF #Si_dft_exc System = Si PREC = Normal ; ENCUT = 250.0 ISMEAR = 0 ; SIGMA = 0.01 ! small sigma is required to avoid partial occupancies KPAR = 6 NBANDS = 8 LWANNIER90_RUN = .TRUE. EDIFF = 1.E-8 ! required tight tolerance for ground state orbitals EOF # Wannier90.win for bandstructure cat > wannier90_NONE.win << EOF num_wann=8 num_bands=8 # for GW uncomment # exclude_bands: 9-24 Begin Projections Si:sp3 End Projections dis_froz_max=9 dis_num_iter=1000 guiding_centres=true # Bandstructure plot bands_plot = true begin kpoint_path L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000 X 0.50000 0.00000 0.5000 K 0.37500 -0.37500 0.0000 K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000 end kpoint_path bands_num_points 40 bands_plot_format: gnuplot EOF $ECHO " running the DFT calculation for WAVECAR of Si ...\\n" cp INCAR.DFT INCAR cp wannier90_NONE.win wannier90.win $VASP_COMMAND check_failure $? $ECHO " done" cp OUTCAR OUTCAR.DFT cp vasprun.xml vasprun.DFT.xml cp wannier90_band.dat wannier90_NONE_band.dat $ECHO " step 2: obtain virtual obitals ...\\n" cat > INCAR.DIAG << EOF #Si_dft_exc System = Si PREC = Normal ; ENCUT = 250.0 ALGO = EXACT ! use exact diagonalization of the Hamiltonian NELM = 1 ! since we are already converged stop after first step ISMEAR = 0 ; SIGMA = 0.01 ! small sigma is required to avoid partialoccupancies KPAR = 6 ! number of cores per compute node or sqrt of number of cores NBANDS = 96 LOPTICS = .TRUE. ! to write WAVEDER the differ of wavefunction LPEAD = .TRUE. ! Derivative of the orbitals w.r.t. the k-point OMEGAMAX = 10 NEDOS = 2000 EOF $ECHO " running the DFT calculation for WAVECAR of Si ...\\n" cp INCAR.DIAG INCAR $VASP_COMMAND check_failure $? $ECHO " done" cp OUTCAR OUTCAR.DIAG cp vasprun.xml vasprun.DIAG.xml # GW0 calculation $ECHO " step 3: GW0 calculation ...\\n" cat > INCAR.GW0 << EOF #Si_gw System = Si PREC = Normal ; ENCUT = 250.0 ALGO = GW0 LSPECTRAL = .TRUE. ! use the spectral method:This reduces the computational work load by almost a factor NOMEGA ISMEAR = 0 SIGMA = 0.01 ENCUTGW = 150 NELM = 1 NOMEGA = 48 ! specifies the number of frequency grid points OMEGATL = 280 ! maximum frequency for coarse part of frequency grid) KPAR = 6 #NBANDSO=4 ; NBANDSV=8 ! number of bands for BSE around Fermi level LADDER=.TRUE. # LUSEW=.TRUE. ! use screened WXXXX.tmp files instead of (screened) HF kernel LRPA =.FALSE. ! local field effects on the Hartree level (RPA); the dielectric matrix is written after the lines: MACROSCOPIC STATIC DIELECTRIC TENSOR # LWANNIER90=.TRUE. NBANDS = 96 NBANDSGW = 12 ！determines how many QP energies are calculated and updated in GW calculations. integer twice the number of occupied states LWAVE = .TRUE. PRECFOCK = Normal LOPTICS=.TRUE. EOF $ECHO " running the GW0 calculation for le ...\\n" cp INCAR.GW0 INCAR $VASP_COMMAND check_failure $? $ECHO " done" cp OUTCAR OUTCAR.GW0 cp vasprun.xml vasprun.GW0.xml # Wannier90.win for bandstructure cat > wannier90_GW0.win << EOF num_wann=8 num_bands=8 # for GW uncomment exclude_bands: 9-96 Begin Projections Si:sp3 End Projections dis_froz_max=9 dis_num_iter=1000 guiding_centres=true # Bandstructure plot bands_plot = true begin kpoint_path L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000 G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000 X 0.50000 0.00000 0.5000 K 0.37500 -0.37500 0.0000 K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000 end kpoint_path bands_num_points 40 bands_plot_format: gnuplot EOF cat >INCAR.BANDS << EOF #Si_gw System = Si PREC = Normal ; ENCUT = 250.0 ALGO = Nothing ; NELM = 1 ISMEAR = 0 ; SIGMA = 0.01 KPAR = 6 NBANDS = 96 LWAVE = .FALSE. LOPTICS = .TRUE. ; LPEAD = .TRUE. OMEGAMAX = 10 LWANNIER_RUN =.TRUE. EOF cp wannier90_GW0.win wannier90.win cp INCAR.BANDS INCAR $ECHO " running for bands with GW0 ...\\n" $VASP_COMMAND |
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léon_WANG
木虫 (小有名气)
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4楼2017-03-18 10:23:11
newton3915
铁杆木虫 (正式写手)
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2楼2017-03-18 00:26:22
léon_WANG
木虫 (小有名气)
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感觉最后一步vasp计算就是第一步重新来一遍，wannier插值用的都是DFT的值而不是中间GW0计算的IP值，官网上这个算例http://cms.mpi.univie.ac.at/wiki ... ture_of_SrVO3_in_GW不知你跑过没有。照理它没理由算两个一样的能带前后对比。难道要在GW0计算中加LWANNIER_RUN =.TRUE.才行 |
3楼2017-03-18 10:09:42
newton3915
铁杆木虫 (正式写手)
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5楼2017-03-18 10:41:17
