Difference between revisions of "出力ファイルの説明（シリコン薄膜のパルス光伝播）"
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Latest revision as of 18:28, 4 February 2018
Contents
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.
