View source for 出力ファイルの説明（シリコン結晶の誘電関数）

=== Si_gs_info.data ===

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

<pre>
 #---------------------------------------------------------
 #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=           4           4           4
 #NKxyz =          64
 #Sym=           1
 #NK =          64
 #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=         120
 #Nscf_conv=         120
 #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 =  -31.2658878806236     
 #ddns(iter = Nscf_conv)  2.798849279746559E-010
 #ddns_abs_1e(iter = Nscf_conv)  2.364732236264119E-010
 #esp_var_ave(iter = Nscf_conv)  1.196976937606010E-009
 #esp_var_max(iter = Nscf_conv)  4.031276129792963E-009
 #NBoccmax is           16
 #---------------------------------------------------------
 #band information-----------------------------------------
 #Bottom of VB -0.194802063980608     
 #Top of VB  0.216731478175047     
 #Bottom of CB  0.255681914576368     
 #Top of CB  0.533214678236198     
 #Fundamental gap  3.895043640132098E-002
 #Fundamental gap[eV]   1.05990369517819     
 #BG between same k-point  3.895043648321342E-002
 #BG between same k-point[eV]   1.05990369740661     
 #Physicaly upper bound of CB for DOS  0.454100922291231     
 #Physicaly upper bound of CB for eps(omega)  0.609752486428134     
 #---------------------------------------------------------
 #iter     total-energy          ddns/nelec         esp_var_ave         esp_var_max
     1   -0.2059780903E+02    0.5134199377E+00    0.1332473220E-01    0.1986049398E-01
     2   -0.2600097163E+02    0.3186108570E+00    0.1526707771E-01    0.2520724900E-01
     3   -0.2866336088E+02    0.1363849859E+00    0.6359704895E-02    0.1247448390E-01
     4   -0.3006244467E+02    0.1245614607E+00    0.5868323970E-02    0.1942874074E-01
     5   -0.3096872596E+02    0.7495214064E-01    0.2566344769E-02    0.1102001262E-01

...

   115   -0.3126588788E+02    0.1355175468E-09    0.1208579378E-08    0.4031265522E-08
   116   -0.3126588788E+02    0.1452261250E-09    0.1204317051E-08    0.4031272647E-08
   117   -0.3126588788E+02    0.1419175726E-09    0.1198067051E-08    0.4031255783E-08
   118   -0.3126588788E+02    0.1686476198E-09    0.1198945057E-08    0.4031251395E-08
   119   -0.3126588788E+02    0.2159059511E-09    0.1200809994E-08    0.4666412657E-08
   120   -0.3126588788E+02    0.2364732236E-09    0.1196976938E-08    0.4031276130E-08
</pre>


=== Si_eigen.data ===

Orbital energies in the ground state calculation.

<pre>
# 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 -1.38676447625070E-001  2.00000000000000E+000
     1      2 -1.10783431105032E-001  2.00000000000000E+000
     1      3 -1.10783428207470E-001  2.00000000000000E+000
     1      4 -1.10783427594037E-001  2.00000000000000E+000
     1      5 -1.57456296850928E-002  2.00000000000000E+000

...

    64     28  3.68051950109468E-001  0.00000000000000E+000
    64     29  4.91528586750629E-001  0.00000000000000E+000
    64     30  4.91528587785578E-001  0.00000000000000E+000
    64     31  4.91528588058071E-001  0.00000000000000E+000
    64     32  5.14831956233275E-001  0.00000000000000E+000
</pre>

=== Si_k.data ===

Information on k-points.

<pre>
# 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 -3.75000000000000E-001 -3.75000000000000E-001 -3.75000000000000E-001  1.00000000000000E+000
     2 -3.75000000000000E-001 -3.75000000000000E-001 -1.25000000000000E-001  1.00000000000000E+000
     3 -3.75000000000000E-001 -3.75000000000000E-001  1.25000000000000E-001  1.00000000000000E+000
     4 -3.75000000000000E-001 -3.75000000000000E-001  3.75000000000000E-001  1.00000000000000E+000
     5 -3.75000000000000E-001 -1.25000000000000E-001 -3.75000000000000E-001  1.00000000000000E+000

...

    60  3.75000000000000E-001  1.25000000000000E-001  3.75000000000000E-001  1.00000000000000E+000
    61  3.75000000000000E-001  3.75000000000000E-001 -3.75000000000000E-001  1.00000000000000E+000
    62  3.75000000000000E-001  3.75000000000000E-001 -1.25000000000000E-001  1.00000000000000E+000
    63  3.75000000000000E-001  3.75000000000000E-001  1.25000000000000E-001  1.00000000000000E+000
    64  3.75000000000000E-001  3.75000000000000E-001  3.75000000000000E-001  1.00000000000000E+000
</pre>

=== Si_rt.data ===

Results of time evolution calculation. ''Ac_ext_x,y,z'' are applied vector potential. For transverse calculation specified by <code>trans_longi = 'tr'<code>, ''Ac_tot_x,y,z'' are equal to ''Ac_ext_x,y,z''. For longitudinal calculation specified by <code>trans_longi = 'lo'</code>, ''Ac_tot_x,y,z'' are the sum of ''Ac_ext_x,y,z'' and the induced polarization. The same relation holds for electric fields of ''E_ext_x,y,z'' and ''E_tot_x,y,z''. ''Jm_x,y,z'' are macroscopic current. ''Eall'' and ''Eall-Eall0'' are total energy and electronic excitation energy, respectively. ''Tion' is the kinetic energy of atoms. ''Temperature_ion'' is the temperature estimated from the atomic motion.

<pre>
# Real time calculation
# Ac_ext: External vector potential field
# E_ext: External electric field
# Ac_tot: Total vector potential field
# E_tot: Total electric field
# Jm: Matter current density
# Eall: Total energy
# Eall0: Initial energy
# Tion: Kinetic energy of ions
# 1:Time[a.u.] 2:Ac_ext_x[a.u.] 3:Ac_ext_y[a.u.] 4:Ac_ext_z[a.u.] 5:E_ext_x[a.u.] 6:E_ext_y[a.u.] 7:E_ext_z[a.u.] 8:Ac_tot_x[a.u.] 9:Ac_tot_y[a.u.] 10:Ac_tot_z[a.u.] 11:E_tot_x[a.u.] 12:E_tot_y[a.u.] 13:E_tot_z[a.u.] 14:Jm_x[a.u.] 15:Jm_y[a.u.] 16:Jm_z[a.u.] 17:Eall[a.u.] 18:Eall-Eall0[a.u.] 19:Tion[a.u.] 20:Temperature_ion[K]
      0.00000000  0.00000000000000E+000  0.00000000000000E+000  1.00000000000000E-002  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  1.00000000000000E-002  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000 -8.65860214541267E-013  1.04880923197437E-012  2.79610491078699E-004 -3.12643773655041E+001  1.51051511945255E-003  0.00000000000000E+000  0.00000000000000E+000
      0.16000000  0.00000000000000E+000  0.00000000000000E+000  1.00000000000000E-002  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  1.00000000000000E-002  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000 -7.80220609595942E-013  1.25669598865900E-012  2.77640461612200E-004 -3.12643780708603E+001  1.50980976327020E-003  0.00000000000000E+000  0.00000000000000E+000
      0.32000000  0.00000000000000E+000  0.00000000000000E+000  1.00000000000000E-002  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  1.00000000000000E-002  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000 -6.65469342838961E-013  1.44166600383436E-012  2.72256619397668E-004 -3.12643780794812E+001  1.50980114240440E-003  0.00000000000000E+000  0.00000000000000E+000
      0.48000000  0.00000000000000E+000  0.00000000000000E+000  1.00000000000000E-002  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  1.00000000000000E-002  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000 -5.07694047189471E-013  1.65330407801294E-012  2.65100129464106E-004 -3.12643780384343E+001  1.50984218925032E-003  0.00000000000000E+000  0.00000000000000E+000
      0.64000000  0.00000000000000E+000  0.00000000000000E+000  1.00000000000000E-002  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  1.00000000000000E-002  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000 -3.21400178809861E-013  1.87627749522222E-012  2.57460045574299E-004 -3.12643779799564E+001  1.50990066720169E-003  0.00000000000000E+000  0.00000000000000E+000

...

    479.36000000  0.00000000000000E+000  0.00000000000000E+000  1.00000000000000E-002  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  1.00000000000000E-002  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000 -7.94263263896610E-013  3.79557494087330E-012 -3.59285386087180E-006 -3.12643819342307E+001  1.50594639281820E-003  0.00000000000000E+000  0.00000000000000E+000
    479.52000000  0.00000000000000E+000  0.00000000000000E+000  1.00000000000000E-002  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  1.00000000000000E-002  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000 -5.67828280529921E-013  3.78374121551490E-012 -2.90523320634650E-006 -3.12643819351033E+001  1.50594552028593E-003  0.00000000000000E+000  0.00000000000000E+000
    479.68000000  0.00000000000000E+000  0.00000000000000E+000  1.00000000000000E-002  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  1.00000000000000E-002  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000 -3.61839313869103E-013  3.74173331529800E-012 -2.24958911411780E-006 -3.12643819359872E+001  1.50594463632103E-003  0.00000000000000E+000  0.00000000000000E+000
    479.84000000  0.00000000000000E+000  0.00000000000000E+000  1.00000000000000E-002  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  1.00000000000000E-002  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000 -1.73847971134404E-013  3.66573716775167E-012 -1.63591499831827E-006 -3.12643819368722E+001  1.50594375133295E-003  0.00000000000000E+000  0.00000000000000E+000
    480.00000000  0.00000000000000E+000  0.00000000000000E+000  1.00000000000000E-002  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  1.00000000000000E-002  0.00000000000000E+000  0.00000000000000E+000  0.00000000000000E+000  3.16688678319438E-016  3.55459629253500E-012 -1.06271326454723E-006 -3.12643819377811E+001  1.50594284247063E-003  0.00000000000000E+000  0.00000000000000E+000
</pre>

=== Si_force.data ===

Force acting on each atom during time evolution.

<pre>
# Force calculatio
# force: Force
# time[a.u.] force[a.u.]
    0.000000E+000  -0.663815E-008   0.381467E-008   0.178186E-002   0.280496E-008   0.236613E-009   0.178187E-002   0.190620E-008   0.346038E-008   0.178186E-002  -0.255965E-008   0.162582E-008   0.178187E-002  -0.713246E-009  -0.607621E-008   0.178187E-002  -0.124821E-008   0.434748E-008   0.178187E-002  -0.932639E-008  -0.112168E-007   0.178187E-002  -0.505708E-008  -0.289586E-008   0.178187E-002
    0.160000E+001  -0.131290E-008   0.165516E-008   0.339940E-002  -0.941496E-009  -0.767670E-009   0.339940E-002   0.138786E-008   0.172143E-008   0.339940E-002  -0.451825E-009  -0.106362E-008   0.339940E-002   0.298232E-009   0.383164E-009   0.339940E-002  -0.296521E-009  -0.195556E-008   0.339940E-002   0.348404E-009  -0.849494E-009   0.339940E-002  -0.297429E-009   0.578589E-009   0.339940E-002
    0.320000E+001   0.615410E-008  -0.278186E-008   0.457711E-002  -0.486320E-008  -0.116861E-008   0.457711E-002  -0.112143E-008  -0.166802E-008   0.457711E-002   0.253122E-008  -0.368112E-008   0.457710E-002   0.935799E-009   0.830658E-008   0.457711E-002   0.621491E-009  -0.804263E-008   0.457710E-002   0.123310E-007   0.130141E-007   0.457711E-002   0.636436E-008   0.330898E-008   0.457710E-002
    0.480000E+001   0.635332E-008  -0.357991E-008   0.446307E-002  -0.388157E-008  -0.157542E-008   0.446307E-002  -0.193530E-008  -0.255271E-008   0.446308E-002   0.230966E-008  -0.227850E-008   0.446306E-002  -0.341100E-009   0.746659E-008   0.446307E-002   0.734950E-009  -0.635113E-008   0.446307E-002   0.943051E-008   0.126831E-007   0.446307E-002   0.494958E-008   0.330406E-008   0.446306E-002
    0.640000E+001   0.407644E-009   0.406484E-010   0.320569E-002   0.134973E-008  -0.648732E-009   0.320569E-002  -0.148635E-009  -0.650159E-009   0.320569E-002  -0.231759E-009   0.163276E-008   0.320569E-002  -0.961535E-009  -0.941812E-009   0.320569E-002   0.847442E-009   0.130553E-008   0.320569E-002  -0.264725E-008  -0.351407E-009   0.320569E-002  -0.141512E-008   0.421806E-009   0.320569E-002

...

    0.473600E+003   0.246506E-009   0.251205E-009  -0.148216E-003  -0.416554E-011   0.779853E-009  -0.148215E-003  -0.115879E-009   0.104374E-008  -0.148217E-003   0.913004E-009  -0.465967E-009  -0.148217E-003   0.176729E-009  -0.270103E-009  -0.148216E-003   0.962326E-009   0.799398E-009  -0.148218E-003   0.220066E-009  -0.152063E-008  -0.148216E-003   0.571304E-009  -0.132336E-008  -0.148217E-003
    0.475200E+003  -0.504521E-009  -0.437234E-010  -0.316399E-003  -0.459509E-009   0.105940E-008  -0.316398E-003   0.105290E-009   0.547364E-009  -0.316401E-003   0.181887E-009  -0.343314E-009  -0.316399E-003  -0.804290E-010  -0.500340E-009  -0.316400E-003   0.372911E-009   0.141733E-008  -0.316401E-003  -0.244574E-009  -0.259207E-008  -0.316400E-003   0.202885E-009  -0.147976E-008  -0.316400E-003
    0.476800E+003  -0.475521E-009  -0.161693E-009  -0.415900E-003  -0.925954E-009   0.240941E-009  -0.415900E-003   0.291237E-009  -0.453400E-009  -0.415902E-003  -0.580783E-009  -0.751060E-010  -0.415900E-003  -0.683807E-009  -0.202391E-010  -0.415902E-003  -0.618227E-011   0.138283E-008  -0.415902E-003  -0.274419E-009  -0.218740E-008  -0.415901E-003   0.175364E-009  -0.657477E-009  -0.415900E-003
    0.478400E+003   0.303920E-009  -0.402101E-009  -0.439830E-003  -0.134116E-008  -0.816066E-009  -0.439830E-003   0.318015E-009  -0.927198E-009  -0.439831E-003  -0.150791E-008  -0.169799E-009  -0.439831E-003  -0.702142E-009   0.881452E-009  -0.439831E-003  -0.618720E-009   0.779075E-009  -0.439831E-003   0.540736E-009   0.352559E-009  -0.439830E-003   0.382572E-009   0.794098E-009  -0.439830E-003
    0.480000E+003   0.957060E-009  -0.635421E-009  -0.336591E-003  -0.873698E-009  -0.134192E-008  -0.336592E-003  -0.660852E-010  -0.282862E-009  -0.336591E-003  -0.156118E-008  -0.398368E-009  -0.336593E-003  -0.480887E-010   0.961042E-009  -0.336592E-003  -0.121634E-008  -0.277887E-009  -0.336591E-003   0.104632E-008   0.244269E-008  -0.336591E-003   0.412975E-009   0.133042E-008  -0.336591E-003
</pre>

=== Si_lr_data ===

In transverse calculation specified by <code>trans_longi = 'tr'</code>, time-frequency Fourier transformation of the macroscopic current gives the conductivity of the system. Then the dielectric function is calculated.

<pre>
# Fourier-transform spectra
# sigma: Conductivity
# eps: Dielectric constant
# 1:Frequency[a.u.] 2:Re(sigma_x)[a.u.] 3:Re(sigma_y)[a.u.] 4:Re(sigma_z)[a.u.] 5:Im(sigma_x)[a.u.] 6:Im(sigma_y)[a.u.] 7:Im(sigma_z)[a.u.] 8:Re(eps_x)[none] 9:Re(eps_y)[none] 10:Re(eps_z)[none] 11:Im(eps_x)[none] 12:Im(eps_y)[none] 13:Im(eps_z)[none]
      0.00100000 -1.03308449903699E-010 -2.55685769383253E-011  3.36356888185559E-005  9.38757700305135E-010  2.38405472055867E-010 -1.31839196070590E-003 -1.17967771791178E-005 -2.99589151834528E-006  1.75674019932220E+001 -1.29821226908484E-006 -3.21304213888753E-007  4.22678531563230E-001
      0.00200000 -4.05463997396279E-010 -1.00459000515141E-010  1.32405016849080E-004  1.82449482725124E-009  4.64061580393162E-010 -2.62118275831395E-003 -1.14636390916102E-005 -2.91578490355285E-006  1.74693769944707E+001 -2.54760543103060E-006 -6.31202516010683E-007  8.31925256463007E-001
      0.00300000 -8.83952914849078E-010 -2.19401192737277E-010  2.90077713140610E-004  2.60896580505206E-009  6.65304400028214E-010 -3.89397682658909E-003 -1.09284104088247E-005 -2.78682055403947E-006  1.73110519888816E+001 -3.70269331121220E-006 -9.19025567056355E-007  1.21507468343022E+000
      0.00400000 -1.50380858485809E-009 -3.74177620806077E-010  4.96861248105049E-004  3.25293966934794E-009  8.32525470173577E-010 -5.12467699872510E-003 -1.02194113677943E-005 -2.61545590102370E-006  1.70996476112154E+001 -4.72435400259545E-006 -1.17551366466208E-006  1.56093564690028E+000
      0.00500000 -2.22112273174113E-009 -5.54404046892706E-010  7.40224957578435E-004  3.72943718693087E-009  9.58925096932178E-010 -6.30436402916416E-003 -9.37309797478928E-006 -2.41004163189201E-006  1.68445949756623E+001 -5.58229028540739E-006 -1.39336934467086E-006  1.86038823098578E+000

...


      0.99600000 -2.76735852669967E-009 -1.50791378263185E-009  4.18549443295463E-003 -3.48281730295103E-010 -2.38950132823120E-011  2.58042637047465E-002  4.39421415772947E-009  3.01479510783703E-010  6.74431785999496E-001 -3.49153141258183E-008 -1.90251038625021E-008  5.28077050691215E-002
      0.99700000 -2.79907084112808E-009 -1.43228946145853E-009  4.21502473100264E-003 -4.64190825344567E-010 -1.65916319932293E-010  2.58406831005378E-002  5.85074618562197E-009  2.09123968629867E-009  6.74299297121799E-001 -3.52800015701720E-008 -1.80528387158764E-008  5.31269437497179E-002
      0.99800000 -2.80549388829912E-009 -1.33123845334775E-009  4.22285528976820E-003 -5.93339164267705E-010 -2.85965452283521E-010  2.58784739372621E-002  7.47106196212637E-009  3.60074935500759E-009  6.74149805180691E-001 -3.53255270107077E-008 -1.67623605018579E-008  5.31723092405153E-002
      0.99900000 -2.78217278629315E-009 -1.21099840604532E-009  4.20947560905717E-003 -7.28526525583285E-010 -3.79100172729291E-010  2.59111098101567E-002  9.16409842129228E-009  4.76868195243629E-009  6.74065456552766E-001 -3.49968111569009E-008 -1.52330878716353E-008  5.29507813768946E-002
      1.00000000 -2.72693112746934E-009 -1.07872277288261E-009  4.17738539625698E-003 -8.61256547421816E-010 -4.42238226589537E-010  2.59324188318589E-002  1.08228689689459E-008  5.55732945516107E-009  6.74123614032074E-001 -3.42676271876120E-008 -1.35556301541920E-008  5.24945730883769E-002
</pre>


=== Si_gs_rt_response.out ===

Standard output file.