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[交流]
【求助】PBE0 计算Si、Ge能带结构已有6人参与
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请教高手，用vasp5.2的pbe0计算硅锗能带结构时，所得的能带结构图上总会出现尖锐的峰值，显然计算数据有问题，用4.6版计算的能带结构和教科书上比较温和，为何同样的设置做PBE0时就出错了。请做过PBE0计算的大虾指点一下 以下是我的个文件： 以ge为例,做优化时的设置 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 算能带时设置 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 恳请高手指点，非常急，拜托了！ [ Last edited by 1984mjx on 2010-6-4 at 16:29 ] |
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wo8165827
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6楼2010-06-08 17:55:34
valenhou001
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1984mjx(金币+1):谢谢参与
gavinliu7390(金币+2):谢谢交流！ 2010-06-04 22:17:23
1984mjx(金币+1):谢谢参与
gavinliu7390(金币+2):谢谢交流！ 2010-06-04 22:17:23
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请参考vasp官方论坛提到的如何进行hybrid functional来计算band structure的步骤： 下面的是从上面给拷贝下来的： 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楼2010-06-04 19:13:04
vasp001
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3楼2010-06-04 22:07:21
4楼2010-06-06 17:14:41