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[求助]
vasp+wannier90计算不收敛
用vasp+wannier90计算Si的能带图,按照教程上的步骤,关键到最后一步,怎么调增 .win文件都不到正确的结构。(ps,每步都能产生正确的文件数量,只是里面的数据有问题)。我得到的band structure 图如附图,很明显是不对的。下面是INCAR和 .win文件:
SYSTEM=Si
PREC=Normal
ENCUT=400
ISTART=0
ICHARG=11 # 2 for new start,and 1 for 2nd relax and dos,11for band calculation
INIWAV=1
LWAVE= .TRUE.
LCHARG=.TRUE.
NSW=0 # 50 for relax and 0 for dos
NELM = 30 #maximum number of electronic SC steps
IBRION=-1 # 2 for relax and -1 for dos
ISIF=0 # 2 for slab relax and 3 for bulk relax, 0 for dos
EDIFF=1.0E-06 # E-4 for relax and E-6 for dos
EDIFFG= -0.001
ISMEAR=0 # then 0 for bands
SIGMA = 0.05
LORBIT=11 # if lorbit=11,then RWIGS are not needed
GGA=PE
#ALGO=Exact
NBANDS=64
LOPTICS=.TRUE.
ALGO = GW0 ; LSPECTRAL = .TRUE. ; NOMEGA = 48
LWANNIER90=.TRUE.
NPAR=8
EMAX=20 #the setting is active for dos
EMIN=-20 #the setting is active for dos
NEDOS=2000 #the setting is active for dos
NCORE=2
num_wann = 8 ! set to NBANDS by VASP
num_bands = 8
#dis_win_max = 17.0d0
#dis_froz_max = 6.4d0
#dis_num_iter = 120
#dis_mix_ratio = 1.d0
#num_iter = 50
#num_print_cycles = 10
Begin Projections
Si : sp3
End Projections
begin kpoint_path
L 0.50000 0.50000 0.5000 G 0.00000 0.00000 0.0000
G 0.00000 0.00000 0.0000 X 0.50000 0.00000 0.5000
X 0.50000 -0.50000 0.0000 K 0.37500 -0.37500 0.0000
K 0.37500 -0.37500 0.0000 G 0.00000 0.00000 0.0000
end kpoint_path
bands_plot=true
bands_num_points=40
#use_bloch_phases = T
begin unit_cell_cart
2.7399630 2.7399630 0.0000000
0.0000000 2.7399630 2.7399630
2.7399630 0.0000000 2.7399630
end unit_cell_cart
begin atoms_cart
Si 0.0000000 0.0000000 0.0000000
Si 1.3699815 1.3699815 1.3699815
end atoms_cart
mp_grid = 4 4 4
。。。。。。
。。。。
请大神指教是怎么回事?
![vasp+wannier90计算不收敛]()
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