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zw_tju

木虫 (小有名气)

应助: 1 (幼儿园)
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注册: 2007-08-04
性别: GG
专业: 凝聚态物性 II ：电子结构

[求助] 【求助】GW或HSE杂化泛函带结构计算的问题

请教，我在使用HSE06或GW计算能带时出现问题：error in IBZKPT_HF: two k-points are equivalent 1 60 this will cause problems in the HF routine。请问这是什么问题，如何解决啊。。。。

使用的计算过程是网上给出的计算Si的模版：
GW Band Structure Plots
To obtain band structure plots from the GW method, first you have to perform a
DFT calculation. The INCAR file I used for DFT on Si looks like this:
ISTART = 0
ISYM = 0
ICHARG = 2
ISMEAR = 0
SIGMA = 0.1
LORBIT = 11
NSW = 200
IBRION = 2
ISIF = 3
EDIFF = 0.0001
EDIFFG = -0.01
KPOINTS file for the run is:
Monkhorst Pack
0
Gamma
4 4 4
0 0 0
POSCAR file is:
Si
5.38936000000000
0.5000000000000000 0.5000000000000000 0.0000000000000000
0.0000000000000000 0.5000000000000000 0.5000000000000000
0.5000000000000000 0.0000000000000000 0.5000000000000000
2
Direct
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.2500000000000000 0.2500000000000000 0.2500000000000000
POTCAR file is supplied with VASP 5.2, remember to use paw pseudopotentials so
that in the band structure calculation the Wigner-Seitz radius for Si need not be
directly specified in INCAR.
After this run completes you are ready to perform the HF-type (HSE06)
calculation. Change the INCAR file to:
ISTART = 1
ICHARG = 2
EDIFF = 0.0001
EDIFFG = -0.01
ENCUT = 400
ENAUG = 800
LREAL = .FALSE.
LWAVE = .TRUE.
LCHARG = .TRUE.
NELM = 200
NSW = 0
IBRION = -1
LMAXMIX = 4
ISMEAR = 0
SIGMA = 0.1
NSIM = 4
IALGO = 48
ISYM = 0
LHFCALC = .TRUE.
HFSCREEN = 0.2
ALGO = Damped
TIME = 0.4
ENCUTFOCK = 0
NKRED = 2
AEXX = 0.25
Keep the other files constant for this run (e.g. KPOINTS, POSCAR, POTCAR need
not be changed).
Once this run has completed, add to the bottom of the INCAR file from the
HSE06 calculation:
LOPTICS = .TRUE.
This step calculates the dielectric matrix
Once this run has completed, change
ALGO = Damped
to
ALGO = GWo
and
ICHARG = 2
to
ICHARG = 11
and add:
NOMEGA = 50
ENCUTGW = 100
LORBIT = 11
and change the KPOINTS file to:
k-points along high symmetry lines
20 ! 20 intersections
Line-mode
rec
0 0 0 ! gamma
0.5 0.0 0 ! X
0.5 0.0 0 ! X
0.5 0.5 0.0 ! M
0.5 0.5 0.0 ! M
0.0 0.0 0.0 ! gamma
0.0 0.0 0.0 ! gamma
0.5 0.5 0.0 ! M
0.5 0.5 0.0 ! M
0.5 0.5 0.5 ! R
0.5 0.5 0.5 ! R
0.0 0.0 0.0 ! gamma
These values are the points of high symmetry along the lines of high symmetry
within the first Brillouin Zone of the Si unit cell structure in reciprocal space. And
that’s it! Once complete you can plot the PROCAR, EIGENVAL, and DOSCAR files
from the output of this run as described in the previous posts. The band structure
plot produced from the plotting utility is shown below.
Quantum Quibbles » GW Band Structure Plots

[ Last edited by zw_tju on 2011-5-1 at 09:02 ]

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