Explanation of output files (pulsed-light propagation through a silicon thin film)

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Si_gs_info.data

Results of the ground state as well as input parameters are provided.

 #---------------------------------------------------------
 #grid information-----------------------------------------
 #aL =   10.2600000000000        10.2600000000000        10.2600000000000     
 #al(1),al(2),al(3) =   10.2600000000000        10.2600000000000     
   10.2600000000000     
 #aLx,aLy,aLz =   10.2600000000000        10.2600000000000     
   10.2600000000000     
 #bLx,bLy,bLz =  0.612396228769940       0.612396228769940     
  0.612396228769940     
 #Nd =           4
 #NLx,NLy,NLz=          12          12          12
 #NL =        1728
 #Hx,Hy,Hz =  0.855000000000000       0.855000000000000     
  0.855000000000000     
 #(pi/max(Hx,Hy,Hz))**2 =   13.5010490764192     
 #(pi/Hx)**2+(pi/Hy)**2+(pi/Hz)**2 =   40.5031472292576     
 #Hxyz =  0.625026375000000     
 #NKx,NKy,NKz=           2           2           2
 #NKxyz =           8
 #Sym=           1
 #NK =           8
 #NEwald, aEwald =           4  0.500000000000000     
 #---------------------------------------------------------
 #GS calc. option------------------------------------------
 #FSset_option =n
 #Ncg=           5
 #Nmemory_MB,alpha_MB =           8  0.750000000000000     
 #NFSset_start,NFSset_every =          75          25
 #Nscf=         100
 #Nscf_conv=         100
 #NI,NE=           8           1
 #Zatom=          14
 #Lref=           2
 #i,Kion(ia)(Rion(j,a),j=1,3)
 #           1           1
 #  0.000000000000000E+000  0.000000000000000E+000  0.000000000000000E+000
 #           2           1
 #   2.56500000000000        2.56500000000000        2.56500000000000     
 #           3           1
 #   5.13000000000000       0.000000000000000E+000   5.13000000000000     
 #           4           1
 #  0.000000000000000E+000   5.13000000000000        5.13000000000000     
 #           5           1
 #   5.13000000000000        5.13000000000000       0.000000000000000E+000
 #           6           1
 #   7.69500000000000        2.56500000000000        7.69500000000000     
 #           7           1
 #   2.56500000000000        7.69500000000000        7.69500000000000     
 #           8           1
 #   7.69500000000000        7.69500000000000        2.56500000000000     
 #---------------------------------------------------------
 #GS information-------------------------------------------
 #NB,Nelec=          32          32
 #Eall =  -31.2444435912435     
 #ddns(iter = Nscf_conv)  1.054470043491702E-009
 #ddns_abs_1e(iter = Nscf_conv)  7.414743076744689E-010
 #esp_var_ave(iter = Nscf_conv)  1.020334316849951E-008
 #esp_var_max(iter = Nscf_conv)  2.402374610033353E-008
 #NBoccmax is           16
 #---------------------------------------------------------
 #band information-----------------------------------------
 #Bottom of VB -0.171685135011666     
 #Top of VB  0.200444750626413     
 #Bottom of CB  0.279085896060740     
 #Top of CB  0.467391510426397     
 #Fundamental gap  7.864114543432713E-002
 #Fundamental gap[eV]   2.13995139310074     
 #BG between same k-point  7.864114544171730E-002
 #BG between same k-point[eV]   2.13995139330183     
 #Physicaly upper bound of CB for DOS  0.467391509327423     
 #Physicaly upper bound of CB for eps(omega)  0.639076644315190     
 #---------------------------------------------------------
 #iter     total-energy          ddns/nelec         esp_var_ave         esp_var_max
     1   -0.2036656319E+02    0.7386703002E+00    0.1069029083E+00    0.1685663917E+00
     2   -0.2528602134E+02    0.4434674022E+00    0.1251761861E+00    0.1947159558E+00
     3   -0.2862371415E+02    0.2037034214E+00    0.5065455837E-01    0.8653325118E-01
     4   -0.3011102231E+02    0.1582114006E+00    0.4920903464E-01    0.1181905324E+00
     5   -0.3087795790E+02    0.1077328223E+00    0.1964285309E-01    0.4585050374E-01

...

    96   -0.3124444359E+02    0.4299999378E-09    0.1045606891E-07    0.2402425601E-07
    97   -0.3124444359E+02    0.3271696693E-09    0.1042233851E-07    0.2402417900E-07
    98   -0.3124444359E+02    0.2672131350E-09    0.1041933599E-07    0.3916492026E-07
    99   -0.3124444359E+02    0.7129545698E-09    0.1020262421E-07    0.2402357654E-07
   100   -0.3124444359E+02    0.7414743077E-09    0.1020334317E-07    0.2402374610E-07


Si_eigen.data

Orbital energies in the ground state calculation.

# Ground state eigenenergies
# ik: k-point index
# ib: Band index
# energy: Eigenenergy
# occup: Occupation
# 1:ik[none] 2:ib[none] 3:energy[a.u.] 4:occup[none]
     1      1 -1.71685134987767E-001  2.00000000000000E+000
     1      2 -9.95580252948176E-002  2.00000000000000E+000
     1      3 -9.95580233898604E-002  2.00000000000000E+000
     1      4 -9.95580220480095E-002  2.00000000000000E+000
     1      5  2.73787456875120E-003  2.00000000000000E+000

...

     8     28  4.34674205363501E-001  0.00000000000000E+000
     8     29  4.40615204659137E-001  0.00000000000000E+000
     8     30  4.40615205419465E-001  0.00000000000000E+000
     8     31  4.40615206907897E-001  0.00000000000000E+000
     8     32  4.67391509348806E-001  0.00000000000000E+000

Si_k.data

Information on k-points. Note that diamond symmetry is used to reduce the k-point in this calculation.

# k-point distribution
# ik: k-point index
# kx,ky,kz: Reduced coordinate of k-points
# wk: Weight of k-point
# 1:ik[none] 2:kx[none] 3:ky[none] 4:kz[none] 5:wk[none]
     1 -2.50000000000000E-001 -2.50000000000000E-001 -2.50000000000000E-001  1.00000000000000E+000
     2 -2.50000000000000E-001 -2.50000000000000E-001  2.50000000000000E-001  1.00000000000000E+000
     3 -2.50000000000000E-001  2.50000000000000E-001 -2.50000000000000E-001  1.00000000000000E+000
     4 -2.50000000000000E-001  2.50000000000000E-001  2.50000000000000E-001  1.00000000000000E+000
     5  2.50000000000000E-001 -2.50000000000000E-001 -2.50000000000000E-001  1.00000000000000E+000
     6  2.50000000000000E-001 -2.50000000000000E-001  2.50000000000000E-001  1.00000000000000E+000
     7  2.50000000000000E-001  2.50000000000000E-001 -2.50000000000000E-001  1.00000000000000E+000
     8  2.50000000000000E-001  2.50000000000000E-001  2.50000000000000E-001  1.00000000000000E+000

Si_Ac_000000.data

The number in the file name specifies the iteration number. Various quantities at a time are shown as function of macroscopic position.

  • column 1-3: grid number of macroscopic coordinate in 3D format.
  • column 4-6: macroscopic vector potential
  • column 7-9: macroscopic electric field
  • column 10-12: macroscopic magnetic field
  • column 13-15: macroscopic current
  • column 16: electronic excitation energy per unit cell
  • column 17: energy absorbed by electrons per unit cell
  • column 18: energy of macroscopic electromagnetic fields per unit cell
# Macroscopic field distribution
# IX,IY,IZ: Coordinate
# Ac: Vector potential field
# E: Electric field
# B: Magnetic field
# Jm: Matter current density
# Eex: Electron excitation energy
# Eabs: Absorbed energy
# Eemf: Total EM field energy
# 1:Ix[none] 2:Iy[none] 3:Iz[none] 4:Ac_x[a.u.] 5:Ac_y[a.u.] 6:Ac_z[a.u.] 7:E_x[a.u.] 8:E_y[a.u.] 9:E_z[a.u.] 10:B_x[a.u.] 11:B_y[a.u.] 12:B_z[a.u.] 13:Jm_x[a.u.] 14:Jm_y[a.u.] 15:Jm_z[a.u.] 16:Eex[a.u./unitcell] 17:Eabs[a.u./unitcell] 18:Eemf[a.u./unitcell]
 -2000      1      1  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000
 -1999      1      1  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000
 -1998      1      1  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000
 -1997      1      1  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000
 -1996      1      1  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000

...

   252      1      1  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000
   253      1      1  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000
   254      1      1  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000
   255      1      1  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000
   256      1      1  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000

Si_Ac_M_000001.data

The number in the file name specifies the macroscopic grid point in a medium. Various quantities at a macroscopic point are shown as functions of time.

# Local variable at macro point
# Macropoint:      1      1      1
# Jm: Matter current density
# Ac: External vector potential field
# 1:Time[a.u.] 2:Ac_x[a.u.] 3:Ac_y[a.u.] 4:Ac_z[a.u.] 5:Jm_x[a.u.] 6:Jm_y[a.u.] 7:Jm_z[a.u.]
      0.00000000  0.00000000000000E+000   0.00000000000000E+000   0.00000000000000E+000   0.00000000000000E+000   0.00000000000000E+000   0.00000000000000E+000
      0.08000000  0.00000000000000E+000   0.00000000000000E+000   0.00000000000000E+000  -2.75496322261169E-012  -6.64693329538576E-012  -2.15985341184321E-012
      0.16000000  2.21567288859314E-013   5.34578094327944E-013   1.73705718053823E-013  -2.44154670033013E-012  -7.05287750131598E-012  -2.56975702246339E-012
      0.24000000  6.39495414253759E-013   1.63535423011393E-012   5.53749512919215E-013  -2.13170597168112E-012  -7.46016650418711E-012  -2.97426987823802E-012
      0.32000000  1.22886550624652E-012   3.33297163342029E-012   1.17193467844178E-012  -1.81810297340216E-012  -7.87600103950396E-012  -3.35839167619253E-012

...

     319.68000000  1.23027707032365E-003  -8.70482807641121E-007  -1.71017066989709E-001   1.02881666841023E-007   4.92374979404618E-010  -3.32578810347408E-005
    319.76000000  1.23227860920852E-003  -8.70992162244069E-007  -1.71172549338950E-001   9.87865048046008E-008   4.85608114795546E-010  -3.45948031169888E-005
    319.84000000  1.23427220321126E-003  -8.71495026996183E-007  -1.71326503499639E-001   9.45989194632210E-008   4.78870087348624E-010  -3.59262231464884E-005
    319.92000000  1.23625818911749E-003  -8.71991570086865E-007  -1.71478932689850E-001   9.03230551511057E-008   4.72163059159496E-010  -3.72519512786483E-005
    320.00000000  1.23823691081260E-003  -8.72481961985393E-007  -1.71629840326064E-001   8.59631416251532E-008   4.65489301170927E-010  -3.85718005737764E-005

Si_Ac_vac.data

Vector potentials at vacuum points adjacent to the medium are shown, L for left and R for right adjacent point.

# Ac vacuum region
# Data of Ac field at the end of media
# L:      0      1      1
# R:      5      1      1
# 1:Time[a.u.] 2:Ac_x(L)[a.u.] 3:Ac_y(L)[a.u.] 4:Ac_z(L)[a.u.] 5:Ac_x(R)[a.u.] 6:Ac_y(R)[a.u.] 7:Ac_z(R)[a.u.]
      0.00000000  0.00000000000000E+000   0.00000000000000E+000   0.00000000000000E+000   0.00000000000000E+000   0.00000000000000E+000   0.00000000000000E+000
      0.08000000  0.00000000000000E+000   0.00000000000000E+000   0.00000000000000E+000   0.00000000000000E+000   0.00000000000000E+000   0.00000000000000E+000
      0.16000000  0.00000000000000E+000   0.00000000000000E+000   0.00000000000000E+000   0.00000000000000E+000   0.00000000000000E+000   0.00000000000000E+000
      0.24000000  0.00000000000000E+000   1.02802304891111E-015   3.34045640443765E-016   0.00000000000000E+000   1.02802304891111E-015   3.34045640443765E-016
      0.32000000  0.00000000000000E+000   5.19696825069140E-015   1.73169501167652E-015   0.00000000000000E+000   5.19696825069140E-015   1.73169724492077E-015

...

    319.68000000  0.00000000000000E+000  -8.56815797183038E-007  -1.74158413235687E-001   0.00000000000000E+000  -8.00468477308030E-007  -1.58038091464266E-001
    319.76000000  0.00000000000000E+000  -8.57513903130219E-007  -1.74393964495627E-001   0.00000000000000E+000  -8.01174071107012E-007  -1.58187516982663E-001
    319.84000000  0.00000000000000E+000  -8.58202516138042E-007  -1.74627725814573E-001   0.00000000000000E+000  -8.01876269144167E-007  -1.58336335855095E-001
    319.92000000  0.00000000000000E+000  -8.58881726038604E-007  -1.74859695029779E-001   0.00000000000000E+000  -8.02575101929425E-007  -1.58484539522173E-001
    320.00000000  0.00000000000000E+000  -8.59551627002296E-007  -1.75089870177989E-001   0.00000000000000E+000  -8.03270602482416E-007  -1.58632119495344E-001


Si_gs_rt_multiscale.out

Standard output file.