提取杂化密度泛函能带数据。
[h2]二、下面附上VASP官网HSE06计算教程:[/h2]Procedure 1: Standard procedure (suitable for DFT calculations)
Only possible within DFT. Described in Fcc Si bandstructure example:
Standard self-consistent (SC) run
POSCAR
system Si
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5.430
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0.5 0.5 0.0
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0.0 0.5 0.5
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0.5 0.0 0.5
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2
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cart
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0.00 0.00 0.00
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0.25 0.25 0.25
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INCAR (see INCAR.dft)
ISMEAR = 0
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SIGMA = 0.01
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NBANDS = 8
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KPOINTS (see KPOINTS.6)
6x6x6
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0
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G
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6 6 6
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0 0 0
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Non-SC calculation (ICHARG=11)
Use preconverged CHGCAR file and a suitable KPOINTS file
INCAR
ISMEAR = 0
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SIGMA = 0.01
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NBANDS = 8
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ICHARG = 11 #read charge from CHGCAR and keep fixed
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LORBIT = 11
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KPOINTS (see KPOINTSPBEbands)
k-points for bandstructure L-G-X-U K-G
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10
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line
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reciprocal
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0.50000 0.50000 0.50000 1
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0.00000 0.00000 0.00000 1
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0.00000 0.00000 0.00000 1
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0.00000 0.50000 0.50000 1
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0.00000 0.50000 0.50000 1
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0.25000 0.62500 0.62500 1
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0.37500 0.7500 0.37500 1
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0.00000 0.00000 0.00000 1
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Procedure 2: 0-weight (Fake) SC procedure (works DFT & hybrid functionals)
This procedure can be applied to compute bandstructure at hybrid functionals and DFT level (see the HSE_bandstructure.sh script).
Standard DFT run
Just as before
INCAR (see INCAR.dft)
ISMEAR = 0
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SIGMA = 0.01
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NBANDS = 8
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KPOINTS (see KPOINST.6)
6x6x6
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0
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G
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6 6 6
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0 0 0
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Hybrid calculation using a suitably modified KPOINTS file
INCAR (see INCAR.hse)
Please note that step two requires a WAVECAR obtained from a standard DFT run (not an HSE calculation), otherwise the resulting conduction bands often have a zig-zag structure.
[h2]三、网上其它经典HSE06计算教程:[/h2]1)http://muchong.com/bbs/viewthread.php?tid=4232787&fpage=1
2)http://muchong.com/bbs/viewthread.php?tid=6105659
3)http://blog.sciencenet.cn/blog-567091-732988.html