現在位置: ホーム / Forums / PHASE Forums / User's Forum (General) / 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?

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)

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?

Posted by Mineo Saito at October 10. 2014

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
 }
}

Re: 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?

Posted by Mineo Saito at October 22. 2014

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 = 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
 }
}

Powered by Ploneboard