########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Al 6 100 2.00 -13.0 # reference configuration 200 2.00 -1.4 # reference configuration 210 6.00 -0.4 # reference configuration 300 2.00 -0.1 # reference configuration 310 0.95 -13.0 # reference configuration 320 0.00 -1.4 # reference configuration [Pseudo] 3 1.85 1.85 1.97 opt [Optinfo] 7.07 10 # rc[a.u.] qc[sqrt(Ry)] Nb 7.07 10 7.07 10 [XC] gga [Configs] 3 # number of valence configurations # 300 2.00 -13.0 # nlm occ eigen(- means auto-generate) 310 1.00 -6.0 320 0.00 -6.0 # 300 1.00 -13.0 310 2.00 -6.0 320 0.00 -6.0 # 300 2.00 -13.0 310 0.00 -6.0 320 0.00 -6.0 [KBdesign] s # local orbital 1 # number of boxes au 0.1 1.60 0.001 ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -110.8388473129 200 2.000 -7.9429170757 210 6.000 -5.1475166767 300 2.000 -0.5911818428 0.7506333990 310 0.950 -0.2204407697 0.8856673646 320 0.000 -1.4000000000 -0.0000000000 E_tot = -484.4398705076 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 300 0.0082670034 0.0165340068 0.2249583902 no 310 0.0097829264 0.0092937801 0.1264493133 no Tot. error = 0.0258277869 0.3514077035 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.5911818428 0.7506334165 no 210 0.950 -0.2204407697 0.8856673747 no 320 0.000 -1.4000000000 0.0000000000 no E_tot = -3.8570855689 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -110.8128219669 200 2.000 -7.9171351089 210 6.000 -5.1217094839 300 2.000 -0.5681587574 0.7521341585 310 1.000 -0.1999204136 0.8880553590 320 0.000 -1.4000000000 -0.0000000000 E_tot = -484.4503782854 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.5681542143 0.7521299351 no 210 1.000 -0.1999152227 0.8880968107 no 320 0.000 -1.4000000000 -0.0000000000 no E_tot = -3.8675923327 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.0045430950 0.0042233165 AE-NL- 210 1.000 -0.0051909530 -0.0414516925 AE-NL- 320 0.000 0.0000000000 0.0000000000 AE-NL- total error = 0.0097340480 0.0456750090 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -110.9490609628 200 2.000 -8.0495423991 210 6.000 -5.2533247740 300 1.000 -0.6278902662 0.7409231821 310 2.000 -0.2459616459 0.8752401596 320 0.000 -1.4000000000 0.0000000000 E_tot = -484.0750233096 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -0.6265178206 0.7425122967 no 210 2.000 -0.2457674297 0.8756699700 no 320 0.000 -1.4000000000 0.0000000000 no E_tot = -3.4927805397 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.000 -1.3724456231 -1.5891145398 AE-NL- 210 2.000 -0.1942161886 -0.4298103781 AE-NL- 320 0.000 0.0000000000 0.0000000000 AE-NL- total error = 1.5666618117 2.0189249180 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -111.4368854964 200 2.000 -8.5300262712 210 6.000 -5.7354637319 300 2.000 -1.0866295328 0.7136469086 310 0.000 -0.6662439492 0.8369485328 320 0.000 -1.4000000000 0.0000000000 E_tot = -484.0262028419 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.0870937562 0.7141499911 no 210 0.000 -0.6669710632 0.8356526023 no 320 0.000 -1.4000000000 0.0000000000 no E_tot = -3.4431988561 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.4642234102 -0.5030824804 AE-NL- 210 0.000 0.7271140301 1.2959304579 AE-NL- 320 0.000 0.0000000000 0.0000000000 AE-NL- total error = 1.1913374403 1.7990129383 ===================================================================== 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 0.001014 0.013796 AE-NL- 0 2 -0.542169 -7.376585 AE-NL- 0 3 0.219047 2.980289 AE-NL- 1 2 -0.543183 -7.390381 AE-NL- 1 3 0.218033 2.966493 AE-NL- 2 3 0.761216 10.356874