Difference between revisions of "出力ファイルの説明（シリコン結晶の誘電関数）"
From salmon
(Created page with "=== Si_gs_info.data === Results of the ground state as well as input parameters are provided. <pre> #--------------------------------------------------------- #grid inform...") |
(No difference)
|
Latest revision as of 18:26, 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= 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
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 -1.38676447625070E-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
Si_k.data
Information on k-points.
# 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
Si_rt.data
Results of time evolution calculation. Ac_ext_x,y,z are applied vector potential. For transverse calculation specified by 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', 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.
# 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
Si_force.data
Force acting on each atom during time evolution.
# 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
Si_lr_data
In transverse calculation specified by trans_longi = 'tr', time-frequency Fourier transformation of the macroscopic current gives the conductivity of the system. Then the dielectric function is calculated.
# 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
Si_gs_rt_response.out
Standard output file.
