########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Au #chemical symbol (max. 2 characters) 15 # norb: number of orbitals # reference configuration 100 2.00 -643.0 # nlm occ eigen(- means auto-generate) 200 2.00 -77.4 210 6.00 -68.4 300 2.00 -10.0 310 6.00 -6.0 320 10.0 -6.4 400 2.00 -6.4 410 6.00 -6.0 500 2.00 -2.4 510 6.00 -2.0 420 10.0 -6.0 430 14.0 -6.4 600 1.00 -1.0 610 0.00 -1.0 520 9.00 -1.0 [Pseudo] 3 2.26 2.27 2.21 opt [Optinfo] 6.70 10 # rc[a.u.] qc[sqrt(Ry)] Nb 6.70 10 7.07 10 [XC] gga [Configs] 3 # 600 1.00 -1.0 610 0.00 -1.0 520 8.00 -1.0 # number of valence configurations # 600 0.00 -1.0 # nlm occ eigen(- means auto-generate) 610 0.00 -1.0 520 9.00 -1.0 # 600 1.00 -1.0 610 0.00 -1.0 520 9.00 -1.0 [Relativity] srl # nrl / srl / frl [KBdesign] s # local orbital 1 # number of boxes au 0.0 1.85 -1.9 [Conmax] 1 1.e-5 5 # switch encsm limsm 1 3 # switch nstep 1 1.e-5 # switch tolcon ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 1.000 -1.0520798626 0.6072293925 610 0.000 -0.5482533056 0.8553939636 520 9.000 -1.3013589074 0.1395914052 E_tot = -38041.5017053211 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 600 0.0096276438 0.0096276438 0.1309917955 no 610 0.0061580169 0.0000000000 0.0000000000 no 520 0.0095885666 0.0862970992 1.1741410720 yes Tot. error = 0.0959247429 1.3051328675 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -1.0520798624 0.6071776143 no 210 0.000 -0.5482533055 0.8551395318 no 320 9.000 -1.3013589065 0.1396773937 no E_tot = -65.2534539986 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 1.000 -1.7683448027 0.5271279643 610 0.000 -1.1483970307 0.7743758900 520 8.000 -2.2071243651 0.1074704511 E_tot = -38039.7556690523 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -1.7646556677 0.5311528207 no 210 0.000 -1.1469880956 0.7702434148 no 320 8.000 -2.2110265204 0.1075567052 no E_tot = -63.5057347110 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.000 -3.6891349399 -4.0248564091 AE-NL- 210 0.000 -1.4089351601 4.1324752373 AE-NL- 320 8.000 3.9021552361 -0.0862541313 AE-NL- total error = 9.0002253360 8.2435857777 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 0.000 -1.6687572357 0.5524254627 610 0.000 -1.0805767881 0.7952500060 520 9.000 -2.0099037158 0.1226725951 E_tot = -38040.1450649805 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.000 -1.6665670821 0.5565723571 no 210 0.000 -1.0804924111 0.7936765864 no 320 9.000 -2.0056178617 0.1238256909 no E_tot = -63.8977567398 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.000 -2.1901535993 -4.1468943819 AE-NL- 210 0.000 -0.0843769884 1.5734195768 AE-NL- 320 9.000 -4.2858541546 -1.1530957951 AE-NL- total error = 6.5603847424 6.8734097538 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 1.000 -1.0520798626 0.6024404792 610 0.000 -0.5482533056 0.8528721831 520 9.000 -1.3013589074 0.1387061942 E_tot = -38041.5017053211 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -1.0520798624 0.6071776143 no 210 0.000 -0.5482533055 0.8551395318 no 320 9.000 -1.3013589065 0.1396773937 no E_tot = -65.2534539986 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.000 -0.0000002776 -4.7371350607 AE-NL- 210 0.000 -0.0000001196 -2.2673487149 AE-NL- 320 9.000 -0.0000008476 -0.9711995069 AE-NL- total error = 0.0000012449 7.9756832825 ===================================================================== Comparison of total energy differences. DD_ij = (E_i - E_j)_all-electron - (E_i - E_j)_pseudo AE-NL- i j DD[mRy] DD[meV] AE-NL- ------------------------------------------ AE-NL- 0 1 1.683019 22.898650 AE-NL- 0 2 -0.943082 -12.831287 AE-NL- 0 3 -0.000000 -0.000000 AE-NL- 1 2 -2.626101 -35.729937 AE-NL- 1 3 -1.683019 -22.898650 AE-NL- 2 3 0.943082 12.831287