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1984mjx

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[交流] 【求助】PBE0 计算Si、Ge能带结构已有6人参与

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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1楼2010-06-04 16:26:42

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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

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.

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2楼2010-06-04 19:13:04

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vasp001

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★ ★
1984mjx(金币+1):谢谢参与
gavinliu7390(金币+1):谢谢交流！ 2010-06-04 22:17:31
1984mjx(金币+1): 2010-06-06 17:15:28

引用回帖:

Originally posted by 1984mjx at 2010-06-04 16:26:42:
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 ...

看到了楼上的帖子了，实际上官方论坛的VASP001 和现在的账号是一个人，都是我提的。对于Si这个体系而言，你用HSE06 得出的带隙和实验值仅差0.1ev，而且，计算时间比PBE0 少很多，

具体原因，自己看看，这个库仑截断还是起的作用很大。此外，不一定用AlGO=Normal ,实际上ALGO=Damped 或者ALL 更快，我测试的结果是DAMPED最快。

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一定要精通MaterialsStudios,VASP.

3楼2010-06-04 22:07:21

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1984mjx

应助: (幼儿园)
在线:
虫号: 629105

PBE0 计算Si、Ge能带结构

首先非常感谢楼上的同仁的帮助，我也是自己在摸索pbe0的计算，不太懂里面的具体设置，花了不少时间也没解决好这个问题，用PAE0做能带计算的步骤和gga的不一样吗，我都是先做结构优化，然后将产生的CHGCAR/CHG文件考到新文件夹下，将ICHARG = 11设定后计算，最后在产生的文件EIGENVAL读取能带信息，请楼上的帮个忙，能把你做pBE0计算能带的INCAR 、kpoints、poscar、贴出来共享一下吗，不胜感激额，先行谢过了！

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4楼2010-06-06 17:14:41

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vasp001

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★ ★
zzy870720z(金币+2):感谢分享 2010-06-07 08:04:45
1984mjx(金币+1):非常感谢！ 2010-06-08 09:20:46

引用回帖:

Originally posted by 1984mjx at 2010-06-06 17:14:41:
首先非常感谢楼上的同仁的帮助，我也是自己在摸索pbe0的计算，不太懂里面的具体设置，花了不少时间也没解决好这个问题，用PAE0做能带计算的步骤和gga的不一样吗，我都是先做结构优化，然后将产生的CHGCAR/CHG文件 ...

计算能带的方法见VASP 官方论坛，有别于常规的DFT 能带计算。。你有问题，再提问吧。
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

这是HSE06 的，PBE0 ，要去掉那个HFSCREEN 截断。

[ Last edited by vasp001 on 2010-6-9 at 14:28 ]

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5楼2010-06-06 23:18:33

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