########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Pd 11 100 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 0.10 -6.0 510 0.00 -6.0 420 9.00 -6.0 [Pseudo] 3 2.20 2.30 2.20 opt [Optinfo] 6.90 10 6.90 10 6.90 10 [Relativity] srl # nrl / srl / frl [XC] gga [Configs] 6 # number of valence configurations # 500 0.10 -6.0 510 0.00 -6.0 420 9.00 -6.0 # 500 0.10 -6.0 510 0.00 -6.0 420 9.90 -6.0 # 500 1.00 -6.0 510 0.00 -6.0 420 9.00 -6.0 # 500 2.00 -6.0 510 0.00 -6.0 420 8.00 -6.0 # 500 0.10 -6.0 510 0.00 -6.0 420 8.00 -6.0 # 500 0.10 -6.0 510 0.00 -6.0 420 6.00 -6.0 [KBDesign] s 1 au 0.01 1.91 -2.37 ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.100 -0.7581360768 0.7522917322 510 0.000 -0.4158319669 0.8916367701 420 9.000 -1.0123043975 0.1341153865 E_tot = -10085.1326892899 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 500 0.0075210988 0.0007521099 0.0102330567 no 510 0.0123022215 0.0000000000 0.0000000000 no 420 0.0093588314 0.0842294822 1.1460094895 yes Tot. error = 0.0849815921 1.1562425462 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -0.7581360761 0.7522824290 no 210 0.000 -0.4158319665 0.8916468579 no 320 9.000 -1.0123043948 0.1343150803 no E_tot = -56.1246974519 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.100 -0.7581360768 0.7512204288 510 0.000 -0.4158319669 0.8869627747 420 9.000 -1.0123043975 0.1335131190 E_tot = -10085.1326892899 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -0.7581360761 0.7522824290 no 210 0.000 -0.4158319665 0.8916468579 no 320 9.000 -1.0123043948 0.1343150803 no E_tot = -56.1246974519 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 -0.0000006941 -1.0620001836 AE-NL- 210 0.000 -0.0000003327 -4.6840831482 AE-NL- 320 9.000 -0.0000026497 -0.8019612533 AE-NL- total error = 0.0000036765 6.5480445851 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.100 -0.2506562181 0.8288311132 510 0.000 -0.0270960519 0.9661886183 420 9.900 -0.3161487680 0.1784894435 E_tot = -10085.7188673797 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -0.2533100369 0.8295695317 no 210 0.000 -0.0278883616 0.9678026862 no 320 9.900 -0.3179469130 0.1800507495 no E_tot = -56.7117035834 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 2.6538187309 -0.7384185485 AE-NL- 210 0.000 0.7923097369 -1.6140678753 AE-NL- 320 9.900 1.7981450016 -1.5613059852 AE-NL- total error = 5.2442734695 3.9137924090 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 1.000 -0.3192749495 0.7998661068 510 0.000 -0.0584238961 0.9475455841 420 9.000 -0.4925917376 0.1472881640 E_tot = -10085.6129946500 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -0.3206112944 0.8012916199 no 210 0.000 -0.0588493594 0.9503925008 no 320 9.000 -0.4952485167 0.1480191527 no E_tot = -56.6057603738 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.000 1.3363449390 -1.4255130890 AE-NL- 210 0.000 0.4254633281 -2.8469167354 AE-NL- 320 9.000 2.6567790873 -0.7309887881 AE-NL- total error = 4.4185873545 5.0034186124 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -0.3990100653 0.7645502749 510 0.000 -0.0939700789 0.9206161694 420 8.000 -0.7138459761 0.1184801432 E_tot = -10085.3706445279 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.3991343039 0.7660725890 no 210 0.000 -0.0937474175 0.9245516395 no 320 8.000 -0.7201117871 0.1182968308 no E_tot = -56.3598478057 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.1242386728 -1.5223141149 AE-NL- 210 0.000 -0.2226614034 -3.9354701124 AE-NL- 320 8.000 6.2658109206 0.1833123455 AE-NL- total error = 6.6127109969 5.6410965729 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.100 -1.4272065012 0.6685663430 510 0.000 -0.9827485464 0.7988062439 420 8.000 -1.9370688663 0.0959786552 E_tot = -10083.6692264104 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -1.4217175838 0.6672503536 no 210 0.000 -0.9789708410 0.7998742669 no 320 8.000 -1.9360759548 0.0958066968 no E_tot = -54.6619756866 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 -5.4889173430 1.3159893759 AE-NL- 210 0.000 -3.7777053458 -1.0680230169 AE-NL- 320 8.000 -0.9929114593 0.1719583096 AE-NL- total error = 10.2595341482 2.5559707025 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.100 -3.0036215760 0.5148448405 510 0.000 -2.3877896198 0.6205283527 420 6.000 -4.1229652339 0.0489494095 E_tot = -10077.6742896175 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -2.9916107475 0.4986255140 no 210 0.000 -2.3926912603 0.5838950154 no 320 6.000 -4.1238590484 0.0480874679 no E_tot = -48.6667309108 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 -12.0108284874 16.2193264803 AE-NL- 210 0.000 4.9016405011 36.6333373535 AE-NL- 320 6.000 0.8938145666 0.8619416243 AE-NL- total error = 17.8062835551 53.7146054580 ===================================================================== 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 -0.000000 -0.000000 AE-NL- 0 2 -0.828042 -11.266087 AE-NL- 0 3 -0.757562 -10.307160 AE-NL- 0 4 2.804884 38.162413 AE-NL- 0 5 -0.741114 -10.083378 AE-NL- 0 6 -0.433131 -5.893055 AE-NL- 1 2 -0.828042 -11.266087 AE-NL- 1 3 -0.757562 -10.307159 AE-NL- 1 4 2.804884 38.162413 AE-NL- 1 5 -0.741114 -10.083378 AE-NL- 1 6 -0.433131 -5.893055 AE-NL- 2 3 0.070480 0.958928 AE-NL- 2 4 3.632926 49.428500 AE-NL- 2 5 0.086927 1.182709 AE-NL- 2 6 0.394910 5.373032 AE-NL- 3 4 3.562446 48.469572 AE-NL- 3 5 0.016448 0.223782 AE-NL- 3 6 0.324431 4.414105 AE-NL- 4 5 -3.545998 -48.245791 AE-NL- 4 6 -3.238016 -44.055468 AE-NL- 5 6 0.307983 4.190323