########################################################## # Opium Report File # ########################################################## Opium version: 3.7 ### copy of the parameter file ####################### [Atom] Pb 15 100 2.00 - 200 2.00 - 210 6.00 - 300 2.00 - 310 6.00 - 320 10.0 - 400 2.00 - 410 6.00 - 500 2.00 - 510 6.00 - 420 10.0 - 430 14.0 - 600 2.00 - 610 0.00 - 520 10.0 - [Pseudo] 3 1.84 2.00 2.00 opt [Optinfo] 6.15 10 5.30 10 7.07 10 [XC] gga # lda(PZ) or gga(PBE) [Relativity] srl # nrl / srl / frl [Configs] 6 # number of valence configurations # 600 2.00 -1.0 # nlm occ eigen(- means auto-generate) 610 0.00 -1.0 520 8.00 -1.0 # 600 2.00 -1.0 # nlm occ eigen(- means auto-generate) 610 0.00 -1.0 520 9.00 -1.0 # 600 2.00 -1.0 # nlm occ eigen(- means auto-generate) 610 0.00 -1.0 520 10.00 -1.0 # 600 2.00 -1.0 # nlm occ eigen(- means auto-generate) 610 0.50 -1.0 520 10.00 -1.0 # 600 2.00 -1.0 610 1.00 -1.0 520 10.00 -1.0 # 600 2.00 -1.0 610 2.00 -1.0 520 10.00 -1.0 ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -2.0119266146 0.6760808753 610 0.000 -1.2734509807 0.8108420979 520 10.000 -2.7829550122 0.0947138754 E_tot = -41791.9798904703 Ry ### PS report ######################################## ====================Optimized pseudopotential method==================== Pseudopotential convergence error Orbital [mRy/e] [meV/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 600 0.014998 0.204057 0.029996 0.408113 no 610 0.117470 1.598257 0.000000 0.000000 no 520 0.014118 0.192079 0.141176 1.920794 yes Tot. error = 0.171171 2.328907 520 SHOULD NOT be used as the local potential ### NL/SL report ##################################### NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -2.0119266146 0.6760808398 no 210 0.000 -1.2734509807 0.8108421442 no 320 10.000 -2.7829550122 0.0947138997 no ========== No ghosts in potential!!========== E_tot = -117.0991594729 Ry ### KE report ######################################## === Ecut necessary for ~1 eV convergence error / electron === --------------------------------------------------------------- Ecut[Ry] error [meV/e] 100 7 981.500 210 2 972.317 320 28 998.316 === Ecut necessary for ~100 meV convergence error / electron === --------------------------------------------------------------- Ecut[Ry] error [meV/e] 100 12 93.540 210 9 95.251 320 36 91.318 === Ecut necessary for ~10 meV convergence error / electron === --------------------------------------------------------------- Ecut[Ry] error [meV/e] 100 27 9.939 210 22 8.942 320 42 9.138 === Ecut necessary for ~1 meV convergence error / electron === --------------------------------------------------------------- Ecut[Ry] error [meV/e] 100 33 0.904 210 39 0.984 320 47 0.816 ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -3.7798309636 0.5743345931 610 0.000 -2.8155346816 0.6881726576 520 8.000 -5.0425269733 0.0616296551 E_tot = -41784.2016409084 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -3.7771849566 0.5694208292 no 210 0.000 -2.8145560694 0.6717854621 no 320 8.000 -5.0659064809 0.0621432677 no E_tot = -109.2959485530 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -2.6460069970 4.9137639593 AE-NL- 210 0.000 -0.9786121637 16.3871955380 AE-NL- 320 8.000 23.3795075643 -0.5136125832 AE-NL- total error = 27.0041267250 21.8145720804 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -2.8672741660 0.6241753929 610 0.000 -2.0117808029 0.7491840513 520 9.000 -3.8775217837 0.0765264256 E_tot = -41788.6560938996 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -2.8658965950 0.6219342367 no 210 0.000 -2.0102730001 0.7420660890 no 320 9.000 -3.8902546635 0.0766501939 no E_tot = -113.7688525667 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -1.3775709959 2.2411561873 AE-NL- 210 0.000 -1.5078027992 7.1179623645 AE-NL- 320 9.000 12.7328797620 -0.1237682449 AE-NL- total error = 15.6182535570 9.4828867968 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -2.0119266146 0.6761466517 610 0.000 -1.2734509807 0.8114523981 520 10.000 -2.7829550122 0.0947451016 E_tot = -41791.9798904703 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -2.0119266146 0.6760808398 no 210 0.000 -1.2734509807 0.8108421442 no 320 10.000 -2.7829550122 0.0947138997 no E_tot = -117.0991594729 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.0000000000 0.0658119251 AE-NL- 210 0.000 0.0000000000 0.6102539073 AE-NL- 320 10.000 0.0000000000 0.0312018823 AE-NL- total error = 0.0000000000 0.7072677146 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -1.7020178965 0.6879830149 610 0.500 -0.9963987236 0.8291580596 520 10.000 -2.4414112829 0.0972387487 E_tot = -41792.5468257122 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.7018077070 0.6881775801 no 210 0.500 -0.9956707060 0.8296883452 no 320 10.000 -2.4423716067 0.0970546485 no E_tot = -117.6659121279 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.2101895246 -0.1945651173 AE-NL- 210 0.500 -0.7280176335 -0.5302855756 AE-NL- 320 10.000 0.9603237945 0.1841002212 AE-NL- total error = 1.8985309526 0.9089509141 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -1.4072542862 0.6989392224 610 1.000 -0.7335256100 0.8462245617 520 10.000 -2.1198644379 0.0993275819 E_tot = -41792.9786216919 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.4067172216 0.6993208051 no 210 1.000 -0.7320301454 0.8477081453 no 320 10.000 -2.1216469159 0.0989922859 no E_tot = -118.0971714401 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.5370645813 -0.3815827563 AE-NL- 210 1.000 -1.4954645446 -1.4835835293 AE-NL- 320 10.000 1.7824780114 0.3352960307 AE-NL- total error = 3.8150071374 2.2004623162 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -0.8782694757 0.7167348982 610 2.000 -0.2647418683 0.8795980129 520 10.000 -1.5537539710 0.1020676646 E_tot = -41793.4703826293 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.8761581946 0.7173263652 no 210 2.000 -0.2608201408 0.8825366500 no 320 10.000 -1.5558844877 0.1014779217 no E_tot = -118.5863819616 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -2.1112811547 -0.5914669545 AE-NL- 210 2.000 -3.9217275087 -2.9386371326 AE-NL- 320 10.000 2.1305166791 0.5897428592 AE-NL- total error = 8.1635253426 4.1198469463 ===================================================================== Comparison of total energy differences. DD_ij = (E_i - E_j)_AE - (E_i-E_j)_NL AE-NL- i j DD[mRy] DD[meV] AE-NL- ------------------------------------------ AE-NL- 0 1 24.961358 339.616748 AE-NL- 0 2 6.510335 88.577671 AE-NL- 0 3 0.000000 0.000000 AE-NL- 0 4 0.182587 2.484222 AE-NL- 0 5 0.719254 9.785959 AE-NL- 0 6 3.269670 44.486153 AE-NL- 1 2 -18.451022 -251.039077 AE-NL- 1 3 -24.961358 -339.616748 AE-NL- 1 4 -24.778771 -337.132526 AE-NL- 1 5 -24.242104 -329.830790 AE-NL- 1 6 -21.691688 -295.130595 AE-NL- 2 3 -6.510335 -88.577671 AE-NL- 2 4 -6.327749 -86.093449 AE-NL- 2 5 -5.791081 -78.791713 AE-NL- 2 6 -3.240665 -44.091518 AE-NL- 3 4 0.182587 2.484222 AE-NL- 3 5 0.719254 9.785959 AE-NL- 3 6 3.269670 44.486153 AE-NL- 4 5 0.536667 7.301736 AE-NL- 4 6 3.087083 42.001931 AE-NL- 5 6 2.550416 34.700195