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【求助】PBE0 計算Si、Ge能帶結構 已有6人參與
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請教高手，用vasp5.2的pbe0計算硅鍺能帶結構時，所得的能帶結構圖上總會出現尖銳的峰值，顯然計算數據有問題，用4.6版計算的能帶結構和教科書上比較溫和，為何同樣的設置做PBE0時就出錯了。請做過PBE0計算的大蝦指點一下 以下是我的個文件： 以ge為例,做優(yōu)化時的設置 INCAR: SYSTEM = Azoc MD PREC = Medium EDIFF = 1e-5 EDIFFG = -2e-2 IALGO = 48 NPAR = 2 LPLANE = TRUE LCHARG = .TRUE. NELMIN = 3 LREAL = F ROPT = 1E-3 ISYM = 1 NWRITE = 1 SPIN POLARIZATION SPECIFICATION ISPIN = 1 IONIC RELAXATION NSW = 200 NBLOCK = 1 IBRION = 2 POTIM = 0.5 LWAVE = .F. LCHG = .T. ISIF = 2 LCHARG = .TRUE. ELECTRON OCCUPATION ISMEAR = 0 occupation forced by INCAR DOS Stuff SIGMA = 0.1 check T*S to make sure LHFCALC = .TRUE. AEXX = 0.2 KPOINTS: 0 Monkhorst-Pack 4 4 4 0. 0. 0. POSCAR: Ge 5.6575 0.5 0.5 0.0 0.0 0.5 0.5 0.5 0.0 0.5 2 Cartesian 0.0000000000000 0.00000000000 0.0000000000000 0.2500000000000 0.25000000000 0.2500000000000 算能帶時設置 INCAR: SYSTEM = Azoc MD PREC = Medium EDIFF = 1e-5 EDIFFG = -2e-2 IALGO = 48 NPAR = 2 LPLANE = TRUE LCHARG = .TRUE. NELMIN = 3 LREAL = F ROPT = 1E-3 ISYM = 1 NWRITE = 1 ICHARG = 11 SPIN POLARIZATION SPECIFICATION ISPIN = 1 IONIC RELAXATION NSW = 1 NBLOCK = 1 IBRION = 1 POTIM = 0.5 LWAVE = .F. LCHG = .T. ISIF = 2 LCHARG = .TRUE. ELECTRON OCCUPATION ISMEAR = 0 occupation forced by INCAR DOS Stuff SIGMA = 0.1 check T*S to make sure LHFCALC = .TRUE. AEXX = 0.2 KPOINTS: Automatic mesh 19 rec 0.50000000 0.50000000 0.50000000 0.050 0.44444444 0.44444444 0.44444444 0.050 0.38888889 0.38888889 0.38888889 0.050 0.33333333 0.33333333 0.33333333 0.050 0.27777778 0.27777778 0.27777778 0.050 0.22222222 0.22222222 0.22222222 0.050 0.16666667 0.16666667 0.16666667 0.050 0.11111111 0.11111111 0.11111111 0.050 0.05555556 0.05555556 0.05555556 0.050 0.00000000 0.00000000 0.00000000 0.050 0.05555556 0.05555556 0.00000000 0.050 0.11111111 0.11111111 0.00000000 0.050 0.16666667 0.16666667 0.00000000 0.050 0.22222222 0.22222222 0.00000000 0.050 0.27777778 0.27777778 0.00000000 0.050 0.33333333 0.33333333 0.00000000 0.050 0.38888889 0.38888889 0.00000000 0.050 0.44444444 0.44444444 0.00000000 0.050 0.50000000 0.50000000 0.00000000 0.050 懇請高手指點，非常急，拜托了！ [ Last edited by 1984mjx on 2010-6-4 at 16:29 ] |
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vasp001
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zzy870720z(金幣+2):感謝分享 2010-06-07 08:04:45
1984mjx(金幣+1):非常感謝！ 2010-06-08 09:20:46
zzy870720z(金幣+2):感謝分享 2010-06-07 08:04:45
1984mjx(金幣+1):非常感謝！ 2010-06-08 09:20:46
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計算能帶的方法見VASP 官方論壇，有別于常規(guī)的DFT 能帶計算。。你有問題，再提問吧。 Band like this : > # Startparameter for this run: > ISPIN = 2 > ISTART = 0 > ICHARG = 2 > NWRITE = 2 > PREC = Normal > > # Electronic Relaxation > ENCUT = 400.0 > LREAL = AUTO > EDIFF = 1E-04 > NELM = 80 > NELMIN = 5 > > # Ionic relaxation > EDIFFG = -1E-02 > NSW = 0 > POTIM = 0.50 > IBRION = 1 > ISIF = 2 > ISYM = 2 > > > # DOS related values: > ISMEAR = 0; SIGMA = 0.20 > > > # Electronic relaxation 2 (details) > ALGO = Normal > > # Write flags > LWAVE =.TRUE. > LCHARG =.FALSE. > LORBIT = 11 > NBANDS=48 > # Accelorate computation > NSIM = 4 > NPAR = 64 > LPLANE =.TRUE. > LSCALU =.FALSE. > MAXMIX = 80 > > # Exchange correlation treatment: > LHFCALC = .TRUE. > HFSCREEN = 0.2 > AEXX = 0.25 > AGGAX = 0.75 > ALDAC = 1.0 > AGGAc = 1.0 > > > ENCUTFOCK= 0 > LMAXFOCK= 4 > # NKRED = 2 > TIME = 0.4 > > KPOINTS is like this : > > Automatically generated mesh > 56 > Reciprocal lattice > 0.05000000000000 0.05000000000000 0.12500000000000 8 0.15000000000000 > 0.05000000000000 0.12500000000000 16 0.25000000000000 0.05000000000000 > 0.12500000000000 16 0.35000000000000 0.05000000000000 0.12500000000000 > 16 0.45000000000000 0.05000000000000 0.12500000000000 16 > 0.15000000000000 0.15000000000000 0.12500000000000 8 0.25000000000000 > 0.15000000000000 0.12500000000000 16 0.35000000000000 0.15000000000000 > 0.12500000000000 16 0.45000000000000 0.15000000000000 0.12500000000000 > 16 0.25000000000000 0.25000000000000 0.12500000000000 8 > 0.35000000000000 0.25000000000000 0.12500000000000 16 0.45000000000000 > 0.25000000000000 0.12500000000000 16 0.35000000000000 0.35000000000000 > 0.12500000000000 8 0.45000000000000 0.35000000000000 0.12500000000000 > 16 0.45000000000000 0.45000000000000 0.12500000000000 8 > 0.05000000000000 0.05000000000000 0.37500000000000 8 0.15000000000000 > 0.05000000000000 0.37500000000000 16 0.25000000000000 0.05000000000000 > 0.37500000000000 16 0.35000000000000 0.05000000000000 0.37500000000000 > 16 0.45000000000000 0.05000000000000 0.37500000000000 16 > 0.15000000000000 0.15000000000000 0.37500000000000 8 0.25000000000000 > 0.15000000000000 0.37500000000000 16 0.35000000000000 0.15000000000000 > 0.37500000000000 16 0.45000000000000 0.15000000000000 0.37500000000000 > 16 0.25000000000000 0.25000000000000 0.37500000000000 8 > 0.35000000000000 0.25000000000000 0.37500000000000 16 0.45000000000000 > 0.25000000000000 0.37500000000000 16 0.35000000000000 0.35000000000000 > 0.37500000000000 8 0.45000000000000 0.35000000000000 0.37500000000000 > 16 0.45000000000000 0.45000000000000 0.37500000000000 8 0.0 0.0 0.0 0 > 0.1 0.1 0.0 0 > 0.2 0.2 0.0 0 > 0.3 0.3 0.0 0 > 0.4 0.4 0.0 0 > 0.5 0.5 0.0 0 > 0.5 0.5 0.1 0 > 0.5 0.5 0.2 0 > 0.5 0.5 0.3 0 > 0.5 0.5 0.4 0 > 0.5 0.5 0.5 0 > 0.5 0.4 0.5 0 > 0.5 0.3 0.5 0 > 0.5 0.2 0.5 0 > 0.5 0.1 0.5 0 > 0.5 0.0 0.5 0 > 0.4 0.0 0.5 0 > 0.3 0.0 0.5 0 > 0.2 0.0 0.5 0 > 0.1 0.0 0.5 0 > 0.0 0.0 0.5 0 > 0.0 0.0 0.4 0 > 0.0 0.0 0.3 0 > 0.0 0.0 0.2 0 > 0.0 0.0 0.1 0 > 0.0 0.0 0.0 0 這是HSE06 的，PBE0 ，要去掉那個HFSCREEN 截斷。 [ Last edited by vasp001 on 2010-6-9 at 14:28 ] |
5樓2010-06-06 23:18:33
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1984mjx(金幣+1):謝謝參與
gavinliu7390(金幣+2):謝謝交流！ 2010-06-04 22:17:23
1984mjx(金幣+1):謝謝參與
gavinliu7390(金幣+2):謝謝交流！ 2010-06-04 22:17:23
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請參考vasp官方論壇提到的如何進行hybrid functional來計算band structure的步驟： 下面的是從上面給拷貝下來的： band structures using hybrid functionals have to be calculated the following way: -) First perform a selfconsistent Hartree-Fock/HSE calculation using a conventional KPOINTS file. -) Copy the IBZKPT file to KPOINTS, and explicitely add all desired k-points along high-symmetry lines of the BZ that are needed for the bandstructure plot. Add the points at the end of the KPOINTS file, but set the weights of these added k-points to 0. -) Do not forget to set the number of k-points in KPOINTS correctly (to the number of the k-points used in the standard mesh PLUS the number of the k-points along the lines), such that all k-points are used for the calculations. -) NKRED can not be used. -) Perform a second VASP run: It is recommended to use the Davidson algorithm, since it converges that eigen energies at the new k-points fastest. Since VASP terminates when the total energy is converged to a certain threshold, it is important to force VASP to do a minimum number of steps, so that the orbitals at the new k-points are fully converged (note: since their weight is zero, they do not contribute to the total energy). This can be done using e.g. ALGO = N ; NELMIN = 5 ! Davidson, minimum 5 scf-steps IBRION = 1 ! Use simple charge mixer, since Pulay might blow up -) The KS-eigenvalues of the states along the high-symmetry lines are written in OUTCAR, EIGENVAL, vasprun.xml; please cut the k-points required for the bandstructure from one of these files and proceed as usual (using p4vasp or any other graphics tool you usually use to produce bandstructure-plots) Note: A Hartee-Fock calculation can NOT be continued from an existing CHGCAR file, since the non-local exchange is not determined by the charge density but by the density matrix and/or the KS-orbitals. |
2樓2010-06-04 19:13:04
vasp001
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