***** ))) OUTPUT FILE FROM PETOT ((( ******* for more inf. see file ****: etot.input atom config file ****: xatom.GaAs8at ************************ nnodes,num_group= 4 5 ************************ recommended n1,n2,n3 from Ecut ***: 34.0 34.0 34.0 recommended n1,n2,n3 from Ecut2 ***: 29.4 29.4 29.4 Actual n1,n2,n3 used here ***: 32 32 32 recomm. n1L,n2L,n3Lfrom Ecut2L***: 29.4 29.4 29.4 Actual n1L,n2L,n3L used here ***: 32 32 32 ************************ natom= 8 islda= 1 igga= 0 Ecut= 25.00 Ecut2= 75.00 Ecut2L= 75.00 Smth= 1.00 totNel= 32.00 mx= 18 tolug=0.1E-04 tolE=0.1E-19 ilocal= 3 rcut= 3.80 ntype= 2 numkpt= 10 num-sym= 6 atom_mov= 3 dtstart= 0.0000 dd_limit= 0.4000 ********************* AL1,AL2,AL3 in (x,y,z) 10.6826000 0.0000000 0.0000000 0.0000000 10.6826000 0.0000000 0.0000000 0.0000000 10.6826000 ************************ ------------------------------------------- iter= 4 ave_lin= 5.0 Ef(eV) = 0.1034929E+02 ugerr CG; ugerr Diag = 0.3356E-01 0.1387E+00 dv_ave, drho_tot = 0.3120E-01 0.4864E+01 E_tot = -.34623487316258E+02 -.3462E+02 ------------------------------------------- iter= 5 ave_lin= 5.0 Ef(eV) = 0.1073486E+02 ugerr CG; ugerr Diag = 0.2441E-01 0.3356E-01 dv_ave, drho_tot = 0.7005E-02 0.1303E+01 E_tot = -.34658605975367E+02 -.3512E-01 ------------------------------------------- iter= 6 ave_lin= 5.0 Ef(eV) = 0.1083597E+02 ugerr CG; ugerr Diag = 0.1188E-01 0.2441E-01 dv_ave, drho_tot = 0.1729E-02 0.3289E+00 E_tot = -.34660582185144E+02 -.1976E-02 ------------------------------------------- iter= 7 ave_lin= 5.0 Ef(eV) = 0.1084578E+02 ugerr CG; ugerr Diag = 0.8580E-02 0.1188E-01 dv_ave, drho_tot = 0.5343E-03 0.6316E-01 E_tot = -.34660686970244E+02 -.1048E-03 ------------------------------------------- iter= 8 ave_lin= 5.0 Ef(eV) = 0.1085444E+02 ugerr CG; ugerr Diag = 0.5615E-02 0.8580E-02 dv_ave, drho_tot = 0.8618E-04 0.3017E-01 E_tot = -.34660707160511E+02 -.2019E-04 ------------------------------------------- iter= 9 ave_lin= 5.0 Ef(eV) = 0.1085301E+02 ugerr CG; ugerr Diag = 0.4867E-02 0.5615E-02 dv_ave, drho_tot = 0.2053E-04 0.5574E-02 E_tot = -.34660709886062E+02 -.2726E-05 ------------------------------------------- iter= 10 ave_lin= 4.7 Ef(eV) = 0.1085294E+02 ugerr CG; ugerr Diag = 0.3286E-02 0.4867E-02 dv_ave, drho_tot = 0.1147E-04 0.1198E-02 E_tot = -.34660710400923E+02 -.5149E-06 ------------------------------------------- iter= 11 ave_lin= 3.2 Ef(eV) = 0.1085295E+02 ugerr CG; ugerr Diag = 0.3236E-02 0.3286E-02 dv_ave, drho_tot = 0.3878E-05 0.4782E-03 E_tot = -.34660710524090E+02 -.1232E-06 ------------------------------------------- iter= 12 ave_lin= 2.1 Ef(eV) = 0.1085301E+02 ugerr CG; ugerr Diag = 0.2156E-02 0.3236E-02 dv_ave, drho_tot = 0.2066E-05 0.1201E-03 E_tot = -.34660710554585E+02 -.3049E-07 --------------------------------------------------- E_Fermi(eV)= 10.8530097398174377 --------------------------------------------------- Ef(eV) = 0.1085301E+02 dvE, dvE(n)-dvE(n-1) = 0.4268E-11 -.1077E-10 dv_ave, drho_tot = 0.2066E-05 0.1201E-03 ug err,diag,[ave,max]= 0.2156E-02 0.5085E-01 ug err, CG ,[ave,max]= 0.2156E-02 0.5085E-01 --------------------------------------------------- Ewald = -.33681543753880E+02 Alpha = 0.34133850190033E+01 E_extV = 0.00000000000000E+00 0.0000E+00 E_NSC = 0.60229275762911E+01 0.5268E-04 E[-rho*V_Hxc]= -.40080934466389E+01 -.3481E-04 E_Hxc = -.64073859493598E+01 -.1789E-04 -TS = -.63434388561458E-16 -.2339E-21 E_tot = -.34660710554585E+02 -.3049E-07 --------------------------------------------------- Zero temp. E_tot =-.34660710554585E+02 Using formula: E_tot(T)+TS/(N+2), N= 0 --------------------------------------------------- E_Hart,E_xc,E_ion =0.3107526720E+01 -.9514912670E+01 -.1077636222E+02 E_rhoVext,E_IVext =0.0000000000E+00 0.0000000000E+00 E_psiV,E_dDrho =-.6768268770E+01 0.0000000000E+00 ave(vtot):v0 =-.3187491050E+00 ave(V_ion_s(or p,d))=ave(V_Hatree)=0; ave(Vtot)=ave(V_xc)=v0 --------------------------------------------------- ** ** RESULT: atom_move_step, E_tot: 0 -0.346607105545846E+02 **** finished input atom config calc. *** **** following are atomic relaxation *** ** ** ============================================= ** atomic relaxation, atom_mov_step: 1 ============================================= **************************************** **** within atom_mov_step: 1 **** trial line_min_step: 1 dt= 0.1000E+02, dd_max=0.1814E+00, force_max=0.1048E-01 **************************************** ------------------------------------------- iter= 1 ave_lin= 6.0 Ef(eV) = 0.1079791E+02 ugerr CG; ugerr Diag = 0.9793E-02 0.2156E-02 dv_ave, drho_tot = 0.3289E-02 0.1806E+00 E_tot = -.34661970901895E+02 -.3466E+02 ------------------------------------------- iter= 2 ave_lin= 6.0 Ef(eV) = 0.1079756E+02 ugerr CG; ugerr Diag = 0.1323E-02 0.9793E-02 dv_ave, drho_tot = 0.7464E-03 0.6982E-01 E_tot = -.34662454614733E+02 -.4837E-03 ------------------------------------------- iter= 3 ave_lin= 6.0 Ef(eV) = 0.1079797E+02 ugerr CG; ugerr Diag = 0.6042E-03 0.1323E-02 dv_ave, drho_tot = 0.2879E-03 0.1138E-01 E_tot = -.34662463883790E+02 -.9269E-05 ------------------------------------------- iter= 4 ave_lin= 5.9 Ef(eV) = 0.1079826E+02 ugerr CG; ugerr Diag = 0.4393E-03 0.6042E-03 dv_ave, drho_tot = 0.4732E-04 0.5720E-02 E_tot = -.34662465032201E+02 -.1148E-05 ------------------------------------------- iter= 5 ave_lin= 4.0 Ef(eV) = 0.1079825E+02 ugerr CG; ugerr Diag = 0.2695E-03 0.4393E-03 dv_ave, drho_tot = 0.1656E-04 0.7171E-03 E_tot = -.34662465065950E+02 -.3375E-07 ------------------------------------------- iter= 6 ave_lin= 3.4 Ef(eV) = 0.1079823E+02 ugerr CG; ugerr Diag = 0.2406E-03 0.2695E-03 dv_ave, drho_tot = 0.3084E-05 0.4104E-03 E_tot = -.34662465071039E+02 -.5089E-08 ------------------------------------------- iter= 7 ave_lin= 1.6 Ef(eV) = 0.1079823E+02 ugerr CG; ugerr Diag = 0.1732E-03 0.2406E-03 dv_ave, drho_tot = 0.1127E-05 0.8023E-05 E_tot = -.34662465071068E+02 -.2877E-10 --------------------------------------------------- E_Fermi(eV)= 10.7982260078123868 --------------------------------------------------- Ef(eV) = 0.1079823E+02 dvE, dvE(n)-dvE(n-1) = 0.1270E-11 -.8240E-11 dv_ave, drho_tot = 0.1127E-05 0.8023E-05 ug err,diag,[ave,max]= 0.1732E-03 0.9497E-02 ug err, CG ,[ave,max]= 0.1732E-03 0.9497E-02 --------------------------------------------------- Ewald = -.33689059545057E+02 Alpha = 0.34133850190033E+01 E_extV = 0.00000000000000E+00 0.0000E+00 E_NSC = 0.60238565600133E+01 -.1571E-05 E[-rho*V_Hxc]= -.39985694235953E+01 0.1525E-05 E_Hxc = -.64120776814317E+01 0.4624E-07 -TS = -.61956713212135E-16 0.1009E-17 E_tot = -.34662465071068E+02 -.2877E-10 --------------------------------------------------- Zero temp. E_tot =-.34662465071068E+02 Using formula: E_tot(T)+TS/(N+2), N= 0 --------------------------------------------------- E_Hart,E_xc,E_ion =0.3102632986E+01 -.9514710668E+01 -.1076408853E+02 E_rhoVext,E_IVext =0.0000000000E+00 0.0000000000E+00 E_psiV,E_dDrho =-.6765519110E+01 0.0000000000E+00 ave(vtot):v0 =-.3187484469E+00 ave(V_ion_s(or p,d))=ave(V_Hatree)=0; ave(Vtot)=ave(V_xc)=v0 --------------------------------------------------- **************************************** **** within atom_mov_step: 1 **** trial line_min_step: 2 dt= 0.1070E+02, dd_max=0.1942E+00, force_max=0.1048E-01 **************************************** **** interpolation 1:yes; 0:no = 0 ------------------------------------------- iter= 1 ave_lin= 6.0 Ef(eV) = 0.1079666E+02 ugerr CG; ugerr Diag = 0.1045E-01 0.1732E-03 dv_ave, drho_tot = 0.3534E-02 0.1935E+00 E_tot = -.34661892508571E+02 -.3466E+02 ------------------------------------------- iter= 2 ave_lin= 6.0 Ef(eV) = 0.1079652E+02 ugerr CG; ugerr Diag = 0.1350E-02 0.1045E-01 dv_ave, drho_tot = 0.7999E-03 0.7512E-01 E_tot = -.34662449036618E+02 -.5565E-03 ------------------------------------------- iter= 3 ave_lin= 6.0 Ef(eV) = 0.1079553E+02 ugerr CG; ugerr Diag = 0.6358E-03 0.1350E-02 dv_ave, drho_tot = 0.3094E-03 0.1220E-01 E_tot = -.34662459661165E+02 -.1062E-04 ------------------------------------------- iter= 4 ave_lin= 6.0 Ef(eV) = 0.1079549E+02 ugerr CG; ugerr Diag = 0.4496E-03 0.6358E-03 dv_ave, drho_tot = 0.5055E-04 0.6183E-02 E_tot = -.34662460988748E+02 -.1328E-05 ------------------------------------------- iter= 5 ave_lin= 4.1 Ef(eV) = 0.1079552E+02 ugerr CG; ugerr Diag = 0.2847E-03 0.4496E-03 dv_ave, drho_tot = 0.1786E-04 0.7764E-03 E_tot = -.34662461027977E+02 -.3923E-07 ------------------------------------------- iter= 6 ave_lin= 3.5 Ef(eV) = 0.1079553E+02 ugerr CG; ugerr Diag = 0.2477E-03 0.2847E-03 dv_ave, drho_tot = 0.3315E-05 0.4460E-03 E_tot = -.34662461033860E+02 -.5883E-08 ------------------------------------------- iter= 7 ave_lin= 1.6 Ef(eV) = 0.1079553E+02 ugerr CG; ugerr Diag = 0.1841E-03 0.2477E-03 dv_ave, drho_tot = 0.1177E-05 0.1313E-04 E_tot = -.34662461033943E+02 -.8336E-10 --------------------------------------------------- E_Fermi(eV)= 10.7955253886845810 --------------------------------------------------- Ef(eV) = 0.1079553E+02 dvE, dvE(n)-dvE(n-1) = 0.1386E-11 -.9603E-11 dv_ave, drho_tot = 0.1177E-05 0.1313E-04 ug err,diag,[ave,max]= 0.1841E-03 0.9491E-02 ug err, CG ,[ave,max]= 0.1841E-03 0.9491E-02 --------------------------------------------------- Ewald = -.33689042808399E+02 Alpha = 0.34133850190033E+01 E_extV = 0.00000000000000E+00 0.0000E+00 E_NSC = 0.60238541421627E+01 -.1302E-05 E[-rho*V_Hxc]= -.39985901242305E+01 0.7856E-06 E_Hxc = -.64120672624795E+01 0.5167E-06 -TS = -.71997284723316E-16 0.1188E-25 E_tot = -.34662461033943E+02 -.8336E-10 --------------------------------------------------- Zero temp. E_tot =-.34662461033943E+02 Using formula: E_tot(T)+TS/(N+2), N= 0 --------------------------------------------------- E_Hart,E_xc,E_ion =0.3102644024E+01 -.9514711286E+01 -.1076411665E+02 E_rhoVext,E_IVext =0.0000000000E+00 0.0000000000E+00 E_psiV,E_dDrho =-.6765526522E+01 0.0000000000E+00 ave(vtot):v0 =-.3187484456E+00 ave(V_ion_s(or p,d))=ave(V_Hatree)=0; ave(Vtot)=ave(V_xc)=v0 --------------------------------------------------- ================================= **** Final result for atom_mov_step: 1 **** lin_min message: normal ending of line_min **** dt= 0.107E+02, line_step= 2, dt_incr_next_step= 0.100E+01 **** dd_max= 0.194E+00, max_force= 0.600E-03 **** E_prev,E_pred,E_final -.34660711E+02 -.34662473E+02 -.34662461E+02 RESULT: atom_move_step, E_tot: 1 -0.346624610339432E+02 ================================= ============================================= ** atomic relaxation, atom_mov_step: 2 ============================================= **************************************** **** within atom_mov_step: 2 **** trial line_min_step: 1 dt= 0.1070E+02, dd_max=0.1113E-01, force_max=0.6002E-03 **************************************** ------------------------------------------- iter= 1 ave_lin= 6.0 Ef(eV) = 0.1079867E+02 ugerr CG; ugerr Diag = 0.7151E-03 0.1841E-03 dv_ave, drho_tot = 0.2174E-03 0.1144E-01 E_tot = -.34662463540280E+02 -.3466E+02 ------------------------------------------- iter= 2 ave_lin= 5.9 Ef(eV) = 0.1079868E+02 ugerr CG; ugerr Diag = 0.1783E-03 0.7151E-03 dv_ave, drho_tot = 0.4619E-04 0.4505E-02 E_tot = -.34662465539966E+02 -.2000E-05 ------------------------------------------- iter= 3 ave_lin= 4.2 Ef(eV) = 0.1079866E+02 ugerr CG; ugerr Diag = 0.1125E-03 0.1783E-03 dv_ave, drho_tot = 0.1787E-04 0.6931E-03 E_tot = -.34662465575797E+02 -.3583E-07 ------------------------------------------- iter= 4 ave_lin= 2.1 Ef(eV) = 0.1079866E+02 ugerr CG; ugerr Diag = 0.1299E-03 0.1125E-03 dv_ave, drho_tot = 0.6763E-05 0.1016E-03 E_tot = -.34662465577865E+02 -.2068E-08 ------------------------------------------- iter= 5 ave_lin= 2.3 Ef(eV) = 0.1079866E+02 ugerr CG; ugerr Diag = 0.8572E-04 0.1299E-03 dv_ave, drho_tot = 0.3854E-05 0.2244E-03 E_tot = -.34662465579446E+02 -.1580E-08 ------------------------------------------- iter= 6 ave_lin= 1.4 Ef(eV) = 0.1079866E+02 ugerr CG; ugerr Diag = 0.1108E-03 0.8572E-04 dv_ave, drho_tot = 0.1684E-05 0.1273E-04 E_tot = -.34662465579503E+02 -.5746E-10 ------------------------------------------- iter= 7 ave_lin= 1.3 Ef(eV) = 0.1079866E+02 ugerr CG; ugerr Diag = 0.7137E-04 0.1108E-03 dv_ave, drho_tot = 0.1006E-05 0.3772E-05 E_tot = -.34662465579510E+02 -.7383E-11 --------------------------------------------------- E_Fermi(eV)= 10.7986589496068408 --------------------------------------------------- Ef(eV) = 0.1079866E+02 dvE, dvE(n)-dvE(n-1) = 0.1011E-11 -.1824E-11 dv_ave, drho_tot = 0.1006E-05 0.3772E-05 ug err,diag,[ave,max]= 0.7137E-04 0.5039E-02 ug err, CG ,[ave,max]= 0.7137E-04 0.5039E-02 --------------------------------------------------- Ewald = -.33689061660102E+02 Alpha = 0.34133850190033E+01 E_extV = 0.00000000000000E+00 0.0000E+00 E_NSC = 0.60238590101623E+01 0.3473E-06 E[-rho*V_Hxc]= -.39985721530910E+01 -.3236E-06 E_Hxc = -.64120757954830E+01 -.2370E-07 -TS = -.61959438626530E-16 -.2163E-26 E_tot = -.34662465579510E+02 -.7383E-11 --------------------------------------------------- Zero temp. E_tot =-.34662465579510E+02 Using formula: E_tot(T)+TS/(N+2), N= 0 --------------------------------------------------- E_Hart,E_xc,E_ion =0.3102636538E+01 -.9514712333E+01 -.1076409535E+02 E_rhoVext,E_IVext =0.0000000000E+00 0.0000000000E+00 E_psiV,E_dDrho =-.6765523195E+01 0.0000000000E+00 ave(vtot):v0 =-.3187483968E+00 ave(V_ion_s(or p,d))=ave(V_Hatree)=0; ave(Vtot)=ave(V_xc)=v0 --------------------------------------------------- **************************************** **** within atom_mov_step: 2 **** trial line_min_step: 2 dt= 0.8817E+01, dd_max=0.9166E-02, force_max=0.6002E-03 **************************************** **** interpolation 1:yes; 0:no = 1 extrapolating,fac1,fac2 0.176364660548366747 0.823635339451633253 ------------------------------------------- iter= 1 ave_lin= 4.4 Ef(eV) = 0.1079914E+02 ugerr CG; ugerr Diag = 0.2916E-03 0.7137E-04 dv_ave, drho_tot = 0.2265E-05 0.2036E-03 E_tot = -.34662465751147E+02 -.3466E+02 ------------------------------------------- iter= 2 ave_lin= 3.8 Ef(eV) = 0.1079915E+02 ugerr CG; ugerr Diag = 0.4521E-04 0.2916E-03 dv_ave, drho_tot = 0.1362E-05 0.1996E-03 E_tot = -.34662465785899E+02 -.3475E-07 ------------------------------------------- iter= 3 ave_lin= 1.3 Ef(eV) = 0.1079915E+02 ugerr CG; ugerr Diag = 0.1110E-03 0.4521E-04 dv_ave, drho_tot = 0.9888E-06 0.6938E-05 E_tot = -.34662465786052E+02 -.1538E-09 ------------------------------------------- iter= 4 ave_lin= 1.2 Ef(eV) = 0.1079914E+02 ugerr CG; ugerr Diag = 0.3381E-04 0.1110E-03 dv_ave, drho_tot = 0.3048E-06 0.4184E-05 E_tot = -.34662465786063E+02 -.1037E-10 ------------------------------------------- iter= 5 ave_lin= 1.2 Ef(eV) = 0.1079914E+02 ugerr CG; ugerr Diag = 0.8116E-04 0.3381E-04 dv_ave, drho_tot = 0.1830E-06 0.7791E-06 E_tot = -.34662465786063E+02 -.2061E-12 ------------------------------------------- iter= 6 ave_lin= 1.2 Ef(eV) = 0.1079914E+02 ugerr CG; ugerr Diag = 0.2682E-04 0.8116E-04 dv_ave, drho_tot = 0.5564E-07 0.8604E-06 E_tot = -.34662465786063E+02 -.9948E-13 ------------------------------------------- iter= 7 ave_lin= 1.2 Ef(eV) = 0.1079914E+02 ugerr CG; ugerr Diag = 0.6093E-04 0.2682E-04 dv_ave, drho_tot = 0.1263E-07 0.2871E-06 E_tot = -.34662465786063E+02 -.6395E-13 --------------------------------------------------- E_Fermi(eV)= 10.7991431284849746 --------------------------------------------------- Ef(eV) = 0.1079914E+02 dvE, dvE(n)-dvE(n-1) = 0.1594E-15 -.2936E-14 dv_ave, drho_tot = 0.1263E-07 0.2871E-06 ug err,diag,[ave,max]= 0.6093E-04 0.5770E-02 ug err, CG ,[ave,max]= 0.6093E-04 0.5770E-02 --------------------------------------------------- Ewald = -.33689062516374E+02 Alpha = 0.34133850190033E+01 E_extV = 0.00000000000000E+00 0.0000E+00 E_NSC = 0.60238585691317E+01 -.2663E-07 E[-rho*V_Hxc]= -.39985695767895E+01 0.2616E-07 E_Hxc = -.64120772810350E+01 0.4649E-09 -TS = -.59942724941973E-16 0.1009E-17 E_tot = -.34662465786063E+02 -.6395E-13 --------------------------------------------------- Zero temp. E_tot =-.34662465786063E+02 Using formula: E_tot(T)+TS/(N+2), N= 0 --------------------------------------------------- E_Hart,E_xc,E_ion =0.3102634282E+01 -.9514711563E+01 -.1076409020E+02 E_rhoVext,E_IVext =0.0000000000E+00 0.0000000000E+00 E_psiV,E_dDrho =-.6765520624E+01 0.0000000000E+00 ave(vtot):v0 =-.3187484184E+00 ave(V_ion_s(or p,d))=ave(V_Hatree)=0; ave(Vtot)=ave(V_xc)=v0 --------------------------------------------------- ================================= **** Final result for atom_mov_step: 2 **** lin_min message: normal ending of line_min **** dt= 0.882E+01, line_step= 2, dt_incr_next_step= 0.100E+01 **** dd_max= 0.917E-02, max_force= 0.574E-05 **** E_prev,E_pred,E_final -.34662461E+02 -.34662466E+02 -.34662466E+02 RESULT: atom_move_step, E_tot: 2 -0.346624657860632E+02 ================================= ============================================= ** atomic relaxation, atom_mov_step: 3 ============================================= force_max.lt.tolforce, finished 0.573851079937024497E-05 0.100000000000000008E-04 computational time= 0.284415999999999997E-06 last report from diag_real ********************************* Eigen energies are values after setting ave(Vtot)=0 For Vtot=V_ion+V_Hartree+V_xc, and ave(V_ion+V_Hatree)=0, ave(V_xc).ne.0: E=E+v0 ********************************* iislda,kpt= 1, 1 err of each states, A.U 0.8837E-05 0.5142E-05 0.4343E-05 0.7742E-05 0.8637E-05 0.7176E-05 0.9886E-05 0.7080E-05 0.7291E-05 0.8546E-05 0.7278E-05 0.4256E-05 0.9027E-05 0.7852E-05 0.6527E-05 0.7511E-05 0.6008E-05 0.3901E-02 eigen energies, in eV -2.05386994 -0.08727667 -0.08727145 -0.08727145 3.86715254 3.86718730 3.86718730 7.33296951 7.33298514 7.33298514 7.95136322 7.95136628 7.95136628 8.46223401 10.13965466 10.13965466 12.13898390 12.13939787 ********************************* ********************************* iislda,kpt= 1, 2 err of each states, A.U 0.9500E-05 0.9519E-05 0.4705E-05 0.7160E-05 0.2577E-05 0.3095E-05 0.7793E-05 0.5233E-05 0.5056E-05 0.6604E-05 0.5313E-05 0.4478E-05 0.7702E-05 0.7588E-05 0.7678E-05 0.7089E-05 0.8292E-05 0.3507E-04 eigen energies, in eV -1.63809919 -0.88155672 -0.04937427 -0.04937077 3.90248194 3.90250595 5.12227004 6.76518378 6.76519124 6.76736738 7.78909568 7.78909974 8.01747576 8.41912088 9.24470557 9.26356493 12.57312635 13.07488675 ********************************* ********************************* iislda,kpt= 1, 3 err of each states, A.U 0.9121E-05 0.9494E-05 0.4338E-05 0.6512E-05 0.3754E-05 0.4791E-05 0.7995E-05 0.3926E-05 0.6257E-05 0.8507E-05 0.5971E-05 0.7615E-05 0.3096E-05 0.5565E-05 0.8133E-05 0.4180E-05 0.8566E-05 0.3186E-04 eigen energies, in eV -1.63810058 -0.88155440 -0.04937413 -0.04937067 3.90247947 3.90250458 5.12225286 6.76519541 6.76519544 6.76738990 7.78909112 7.78909446 8.01749419 8.41911894 9.24467974 9.26356799 12.57312614 13.07487770 ********************************* ********************************* iislda,kpt= 1, 4 err of each states, A.U 0.8807E-05 0.7131E-05 0.4402E-05 0.1980E-05 0.9157E-05 0.6298E-05 0.7934E-05 0.4509E-05 0.6150E-05 0.6189E-05 0.7712E-05 0.7429E-05 0.6592E-05 0.6851E-05 0.6463E-05 0.9399E-05 0.7888E-05 0.5770E-02 eigen energies, in eV -2.05387037 -0.08728106 -0.08727135 -0.08726506 3.86714456 3.86718610 3.86718615 7.33298044 7.33299074 7.33300120 7.95134850 7.95135993 7.95136713 8.46225442 10.13963111 10.13965691 12.13898525 12.14070696 ********************************* ********************************* iislda,kpt= 1, 5 err of each states, A.U 0.5938E-05 0.4648E-05 0.7010E-05 0.5906E-05 0.8900E-05 0.9535E-05 0.3969E-05 0.8192E-05 0.6733E-05 0.5712E-05 0.4382E-05 0.9326E-05 0.4526E-05 0.5535E-05 0.5512E-05 0.6524E-05 0.8802E-05 0.5308E-05 eigen energies, in eV -1.26820437 -0.63498587 -0.63497836 -0.28293788 4.03419333 4.52080475 4.52081702 5.56000150 6.77500423 7.37541692 7.37542301 8.31875699 8.69341424 8.69342828 8.69435291 9.68417691 12.90383803 12.90994100 ********************************* ********************************* iislda,kpt= 1, 6 err of each states, A.U 0.9207E-05 0.5097E-05 0.8296E-05 0.9788E-05 0.6803E-05 0.9382E-05 0.4470E-05 0.8011E-05 0.5348E-05 0.2837E-05 0.4363E-05 0.9494E-05 0.8082E-05 0.7094E-05 0.9284E-05 0.8243E-05 0.6431E-05 0.9248E-05 eigen energies, in eV -1.26820741 -0.63498844 -0.63496902 -0.28294027 4.03419942 4.52077492 4.52081303 5.56002518 6.77501467 7.37541382 7.37543705 8.31875210 8.69341832 8.69344130 8.69433946 9.68416182 12.90382335 12.90992917 ********************************* ********************************* iislda,kpt= 1, 7 err of each states, A.U 0.8996E-05 0.9328E-05 0.6736E-05 0.1930E-05 0.2890E-05 0.5064E-05 0.6927E-05 0.7568E-05 0.8025E-05 0.8236E-05 0.3844E-05 0.6216E-05 0.5805E-05 0.6760E-05 0.7413E-05 0.6122E-05 0.6649E-05 0.3697E-04 eigen energies, in eV -1.63810017 -0.88155601 -0.04937468 -0.04936827 3.90247415 3.90250303 5.12226356 6.76519327 6.76520379 6.76738265 7.78908294 7.78909927 8.01749511 8.41910937 9.24470345 9.26355322 12.57311542 13.07487360 ********************************* ********************************* iislda,kpt= 1, 8 err of each states, A.U 0.6722E-05 0.4577E-05 0.6869E-05 0.9643E-05 0.7342E-05 0.9881E-05 0.9351E-05 0.7647E-05 0.4933E-05 0.9932E-05 0.9703E-05 0.6652E-05 0.5757E-05 0.6250E-05 0.7305E-05 0.4104E-05 0.9184E-05 0.6328E-05 eigen energies, in eV -1.26820615 -0.63498577 -0.63497830 -0.28293408 4.03417686 4.52080191 4.52081546 5.56001648 6.77501726 7.37542321 7.37543867 8.31874456 8.69339931 8.69342472 8.69435066 9.68418091 12.90383946 12.90992961 ********************************* ********************************* iislda,kpt= 1, 9 err of each states, A.U 0.6886E-05 0.5964E-05 0.7364E-05 0.9176E-05 0.8838E-05 0.4195E-05 0.9719E-05 0.7686E-05 0.5141E-05 0.5551E-05 0.8593E-05 0.4830E-05 0.6515E-05 0.8152E-05 0.4588E-05 0.9898E-05 0.6207E-05 0.4955E-05 eigen energies, in eV -0.98350033 -0.56706607 -0.56705436 -0.56705436 3.95001758 3.95002826 3.95002826 4.52860888 8.23011510 8.23014550 8.23014550 8.98179774 8.98180800 8.98180800 9.39855424 9.39855424 11.70738981 12.61969174 ********************************* ********************************* iislda,kpt= 1, 10 err of each states, A.U 0.9408E-05 0.8692E-05 0.5174E-05 0.1711E-05 0.8427E-05 0.6903E-05 0.9911E-05 0.6476E-05 0.9400E-05 0.7290E-05 0.5172E-05 0.7650E-05 0.2199E-05 0.8446E-05 0.8100E-05 0.9961E-05 0.4784E-05 0.5694E-05 eigen energies, in eV -0.98350565 -0.56706528 -0.56705430 -0.56704771 3.94999386 3.95002328 3.95002735 4.52863333 8.23014023 8.23015352 8.23016750 8.98177924 8.98179440 8.98180013 9.39853608 9.39856241 11.70737353 12.61969864 *********************************