グラフェンのDOSがきれいに描けないのですがどうすれば良いでしょうか?
Up to User's Forum (General)下記のinput fileでは、グラフェンのDOSがなめらかになりません。
structure{
atom_list{
atoms{
#default element = C, weight = 2, proj_group = 1, mobile = 0
#tag rx ry rz
0.33333333333333 0.666666666666666 0.0
}
}
element_list{
#tag element atomicnumber
C 6
}
unit_cell{
a = 4.76
b = 4.76
c = 22.6767
alpha = 90.00
beta = 90.00
gamma = 119.9999999998
}
unit_cell_type = Bravais
symmetry{
tspace{
generators{
#tag rotation tx ty tz
IE 0 0 0
C6+ 0 0 0
C211 0 0 0
}
lattice_system = hexagonal
num_generators = 3
}
sw_inversion = on
}
}
accuracy{
ksampling{
mesh{
nz = 1
nx = 24
ny = 24
}
}
xctype = ldapw91
cutoff_wf = 25.00 Rydberg
cutoff_cd = 225.00 Rydberg
num_bands = 12
! initial_wavefunctions = file
initial_charge_density = file
ek_convergence{
num_max_iteration = 500
sw_eval_eig_diff = on
delta_eigenvalue = 1.e-5
succession = 2
num_extra_bands = 2
}
projector_list{
projectors{
#tag group radius l t
1 1.0 0 1
1 1.0 1 1
}
}
}
control{
cpumax = 6 hour
max_iteration = 100000
condition = fixed_charge
}
printoutlevel{
base = 1
coefwf = 1
}
wavefunction_solver{
solvers{
#tag sol till_n dts dte itr var prec cmix submat
lm+msd -1 * * * tanh on 1 on
}
}
charge_mixing{
mixing_methods{
#tag no method rmxs rmxe itr var prec istr nbmix update
1 broyden2 0.30 0.30 500 linear on 3 5 RENEW
}
}
postprocessing{
dos{
sw_dos = on
}
pdos{
sw_pdos = on
}
}
すみません。質問したものです。
マニュアルを見て4面体法を使い、スムーズなDOSが描けました。
Previously Mineo Saito wrote:
下記のinput fileでは、グラフェンのDOSがなめらかになりません。
structure{
atom_list{
atoms{
#default element = C, weight = 2, proj_group = 1, mobile = 0
#tag rx ry rz
0.33333333333333 0.666666666666666 0.0
}
}
element_list{
#tag element atomicnumber
C 6
}
unit_cell{
a = 4.76
b = 4.76
c = 22.6767
alpha = 90.00
beta = 90.00
gamma = 119.9999999998
}
unit_cell_type = Bravais
symmetry{
tspace{
generators{
#tag rotation tx ty tz
IE 0 0 0
C6+ 0 0 0
C211 0 0 0
}
lattice_system = hexagonal
num_generators = 3
}
sw_inversion = on
}
}
accuracy{
ksampling{
mesh{
nz = 1
nx = 24
ny = 24
}
}xctype = ldapw91
cutoff_wf = 25.00 Rydberg
cutoff_cd = 225.00 Rydberg
num_bands = 12! initial_wavefunctions = file
initial_charge_density = fileek_convergence{
num_max_iteration = 500
sw_eval_eig_diff = on
delta_eigenvalue = 1.e-5
succession = 2
num_extra_bands = 2
}
projector_list{
projectors{
#tag group radius l t
1 1.0 0 1
1 1.0 1 1
}
}
}
control{
cpumax = 6 hour
max_iteration = 100000
condition = fixed_charge
}
printoutlevel{
base = 1
coefwf = 1
}
wavefunction_solver{
solvers{
#tag sol till_n dts dte itr var prec cmix submat
lm+msd -1 * * * tanh on 1 on
}
}
charge_mixing{
mixing_methods{
#tag no method rmxs rmxe itr var prec istr nbmix update
1 broyden2 0.30 0.30 500 linear on 3 5 RENEW
}
}
postprocessing{
dos{
sw_dos = on
}
pdos{
sw_pdos = on
}
}