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1984mjx

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[交流] 【求助】PBE0 計(jì)算Si、Ge能帶結(jié)構(gòu) 已有6人參與

請(qǐng)教高手，用vasp5.2的pbe0計(jì)算硅鍺能帶結(jié)構(gòu)時(shí)，所得的能帶結(jié)構(gòu)圖上總會(huì)出現(xiàn)尖銳的峰值，顯然計(jì)算數(shù)據(jù)有問(wèn)題，用4.6版計(jì)算的能帶結(jié)構(gòu)和教科書(shū)上比較溫和，為何同樣的設(shè)置做PBE0時(shí)就出錯(cuò)了。請(qǐng)做過(guò)PBE0計(jì)算的大蝦指點(diǎn)一下

以下是我的個(gè)文件：
以ge為例,做優(yōu)化時(shí)的設(shè)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(shí)設(shè)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(qǐng)高手指點(diǎn)，非常急，拜托了！

[ Last edited by 1984mjx on 2010-6-4 at 16:29 ]

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1樓 2010-06-04 16:26:42

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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

請(qǐng)參考vasp官方論壇提到的如何進(jìn)行hybrid functional來(lái)計(jì)算band structure的步驟：
下面的是從上面給拷貝下來(lái)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樓2010-06-04 19:13:04

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1984mjx(金幣+1):謝謝參與
gavinliu7390(金幣+1):謝謝交流！ 2010-06-04 22:17:31
1984mjx(金幣+1): 2010-06-06 17:15:28

引用回帖:

Originally posted by 1984mjx at 2010-06-04 16:26:42:
請(qǐng)教高手，用vasp5.2的pbe0計(jì)算硅鍺能帶結(jié)構(gòu)時(shí)，所得的能帶結(jié)構(gòu)圖上總會(huì)出現(xiàn)尖銳的峰值，顯然計(jì)算數(shù)據(jù)有問(wèn)題，用4.6版計(jì)算的能帶結(jié)構(gòu)和教科書(shū)上比較溫和，為何同樣的設(shè)置做PBE0時(shí)就出錯(cuò)了。請(qǐng)做過(guò)PBE0計(jì)算的大蝦指 ...

看到了樓上的帖子了，實(shí)際上官方論壇的VASP001 和現(xiàn)在的賬號(hào)是一個(gè)人，都是我提的。對(duì)于Si這個(gè)體系而言，你用HSE06 得出的帶隙和實(shí)驗(yàn)值僅差0.1ev，而且，計(jì)算時(shí)間比PBE0 少很多，

具體原因，自己看看，這個(gè)庫(kù)侖截?cái)噙€是起的作用很大。此外，不一定用AlGO=Normal ,實(shí)際上ALGO=Damped 或者ALL 更快，我測(cè)試的結(jié)果是DAMPED最快。

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3樓2010-06-04 22:07:21

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1984mjx

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PBE0 計(jì)算Si、Ge能帶結(jié)構(gòu)

首先非常感謝樓上的同仁的幫助，我也是自己在摸索pbe0的計(jì)算，不太懂里面的具體設(shè)置，花了不少時(shí)間也沒(méi)解決好這個(gè)問(wèn)題，用PAE0做能帶計(jì)算的步驟和gga的不一樣嗎，我都是先做結(jié)構(gòu)優(yōu)化，然后將產(chǎn)生的CHGCAR/CHG文件考到新文件夾下，將ICHARG = 11設(shè)定后計(jì)算，最后在產(chǎn)生的文件EIGENVAL讀取能帶信息，請(qǐng)樓上的幫個(gè)忙，能把你做pBE0計(jì)算能帶的INCAR 、kpoints、poscar、貼出來(lái)共享一下嗎，不勝感激額，先行謝過(guò)了！

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4樓2010-06-06 17:14:41

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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

引用回帖:

Originally posted by 1984mjx at 2010-06-06 17:14:41:
首先非常感謝樓上的同仁的幫助，我也是自己在摸索pbe0的計(jì)算，不太懂里面的具體設(shè)置，花了不少時(shí)間也沒(méi)解決好這個(gè)問(wèn)題，用PAE0做能帶計(jì)算的步驟和gga的不一樣嗎，我都是先做結(jié)構(gòu)優(yōu)化，然后將產(chǎn)生的CHGCAR/CHG文件 ...

計(jì)算能帶的方法見(jiàn)VASP 官方論壇，有別于常規(guī)的DFT 能帶計(jì)算。。你有問(wèn)題，再提問(wèn)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(gè)HFSCREEN 截?cái)唷?br />
[ Last edited by vasp001 on 2010-6-9 at 14:28 ]

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5樓2010-06-06 23:18:33

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1984mjx(金幣+1):謝謝參與
xiaohunhun(金幣+1):xiexie 2010-06-08 23:29:15
1984mjx(金幣+1): 2010-06-10 21:30:37

態(tài)密度計(jì)算過(guò)程中，你可以計(jì)算出來(lái)的效果不是很平滑，那就需要調(diào)節(jié)參數(shù)來(lái)計(jì)算，從結(jié)構(gòu)優(yōu)化開(kāi)始到DOS計(jì)算都是有可以調(diào)的參數(shù)。具體可以參考侯老師的說(shuō)明書(shū)，

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計(jì)算的魅力

6樓2010-06-08 17:55:34

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1984mjx

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Originally posted by wo8165827 at 2010-06-08 17:55:34:
態(tài)密度計(jì)算過(guò)程中，你可以計(jì)算出來(lái)的效果不是很平滑，那就需要調(diào)節(jié)參數(shù)來(lái)計(jì)算，從結(jié)構(gòu)優(yōu)化開(kāi)始到DOS計(jì)算都是有可以調(diào)的參數(shù)。具體可以參考侯老師的說(shuō)明書(shū)，

非常感謝您的指點(diǎn)，再麻煩您一下，能給我發(fā)份侯老師的說(shuō)明書(shū)嗎，再次感謝郵箱：1984mjx@163.com

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7樓2010-06-10 21:33:32

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wo8165827

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好的。不過(guò)壇子里搜下就有了。。。我發(fā)給你一份吧。。

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計(jì)算的魅力

8樓2010-06-11 08:37:04

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9樓2012-07-15 18:58:29

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sg18408926

10樓2012-07-25 16:33:47

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