########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Hf 14 # norb: number of orbitals 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 -6.0 420 10.0 -6.0 430 14.0 -1.9 500 2.00 -2.4 510 6.00 -2.0 520 0.00 -1.0 600 0.00 -1.0 [Pseudo] 4 1.76 1.77 1.80 1.75 opt [Optinfo] 7.07 10 7.07 10 7.07 10 7.07 10 [XC] gga [Configs] 4 # 500 2.00 -2.4 510 6.00 -2.0 520 0.00 -1.0 600 0.00 -1.0 # 500 2.00 -2.4 510 6.00 -2.0 520 1.00 -1.0 600 0.00 -1.0 # 500 2.00 -2.4 510 6.00 -2.0 520 1.00 -1.0 600 1.00 -1.0 # 500 2.00 -2.4 510 6.00 -2.0 520 2.00 -1.0 600 2.00 -1.0 [Relativity] srl # nrl / srl / frl [KBdesign] 0 # local orbital 1 # number of aug. operators au 0.01 1.60 1.52 ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -7.8961994204 0.0621924054 510 6.000 -5.5806685455 0.1457497494 520 0.000 -2.8466958597 0.4591920372 600 0.000 -2.5794543473 0.8855280750 E_tot = -30151.1038247629 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 500 0.0200334843 0.0400669685 0.5451431605 no 510 0.0257207200 0.1543243198 2.0997058301 yes 520 0.0109410562 0.0000000000 0.0000000000 no Tot. error = 0.1943912883 2.6448489907 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -7.8961994186 0.0622327191 no 210 6.000 -5.5806685441 0.1453714014 no 320 0.000 -2.8466958589 0.4592069264 no 200 0.000 -2.5782411793 0.8793986880 no E_tot = -92.3281777141 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -7.8961994204 0.0584802762 510 6.000 -5.5806685455 0.1485292786 520 0.000 -2.8466958597 0.4567982213 600 0.000 -2.5794543473 0.8856635190 E_tot = -30151.1038247629 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -7.8961994186 0.0622327191 no 210 6.000 -5.5806685441 0.1453714014 no 320 0.000 -2.8466958589 0.4592069264 no 200 0.000 -2.5782411793 0.8793986880 no E_tot = -92.3281777141 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.0000018574 -3.7524428363 AE-NL- 210 6.000 -0.0000014826 3.1578771510 AE-NL- 320 0.000 -0.0000007997 -2.4087051636 AE-NL- 200 0.000 -1.2131680160 6.2648309454 AE-NL- total error = 1.2131721557 15.5838560963 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -6.8982054290 0.0621457037 510 6.000 -4.6122497604 0.1609508697 520 1.000 -1.9926645895 0.5197641717 600 0.000 -1.9041024216 0.9083734212 E_tot = -30153.5172398580 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -6.8827276558 0.0665451954 no 210 6.000 -4.6016875588 0.1587169866 no 320 1.000 -1.9912288377 0.5244613385 no 200 0.000 -1.9038070814 0.9048719873 no E_tot = -94.7407475315 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -15.4777732140 -4.3994917219 AE-NL- 210 6.000 -10.5622015793 2.2338830940 AE-NL- 320 1.000 -1.4357518560 -4.6971667322 AE-NL- 200 0.000 -0.2953401586 3.5014339864 AE-NL- total error = 27.7710668079 14.8319755345 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -6.2069440717 0.0631301608 510 6.000 -3.9282446567 0.1654719433 520 1.000 -1.3619335127 0.5590575042 600 1.000 -1.3676184730 0.9222611868 E_tot = -30155.1499794604 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -6.1840945243 0.0678400533 no 210 6.000 -3.9128454034 0.1638453854 no 320 1.000 -1.3615059888 0.5655172142 no 200 1.000 -1.3701553494 0.9198294860 no E_tot = -96.3744296894 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -22.8495474638 -4.7098925433 AE-NL- 210 6.000 -15.3992533894 1.6265579133 AE-NL- 320 1.000 -0.4275239571 -6.4597099452 AE-NL- 200 1.000 2.5368763887 2.4317007615 AE-NL- total error = 41.2132011990 15.2278611632 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -4.8985358729 0.0651429036 510 6.000 -2.6356871865 0.1744165220 520 2.000 -0.1993425783 0.6749757409 600 2.000 -0.3745634072 0.9506392745 E_tot = -30156.7445938718 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -4.8687393896 0.0702319350 no 210 6.000 -2.6159692895 0.1733912566 no 320 2.000 -0.2012796953 0.6824567740 no 200 2.000 -0.3788874174 0.9494243422 no E_tot = -97.9736527927 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -29.7964832773 -5.0890313958 AE-NL- 210 6.000 -19.7178969726 1.0252653559 AE-NL- 320 2.000 1.9371169994 -7.4810330990 AE-NL- 200 2.000 4.3240102289 1.2149323466 AE-NL- total error = 55.7755074782 14.8102621972 ===================================================================== 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 0.845278 11.500595 AE-NL- 0 3 -0.097278 -1.323532 AE-NL- 0 4 -4.705970 -64.028011 AE-NL- 1 2 0.845278 11.500595 AE-NL- 1 3 -0.097278 -1.323532 AE-NL- 1 4 -4.705970 -64.028011 AE-NL- 2 3 -0.942555 -12.824127 AE-NL- 2 4 -5.551247 -75.528605 AE-NL- 3 4 -4.608692 -62.704479