########################################################## # 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 1.95 1.92 2.08 opt [Optinfo] 6.15 10 5.30 10 7.07 10 [XC] pbesol # 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 -2.0169696749 0.6119806650 610 0.000 -1.2720563161 0.8363700398 520 10.000 -2.7856777461 0.0781817858 E_tot = -41769.5591727281 Ry ### PS report ######################################## ====================Optimized pseudopotential method==================== Pseudopotential convergence error Orbital [mRy/e] [meV/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 600 0.018489 0.251555 0.036978 0.503109 no 610 0.364807 4.963448 0.000000 0.000000 no 520 0.009446 0.128524 0.094463 1.285241 yes Tot. error = 0.131441 1.788350 520 SHOULD NOT be used as the local potential ### NL/SL report ##################################### NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -2.0169696749 0.6119807313 no 210 0.000 -1.2720563161 0.8363700610 no 320 10.000 -2.7856777461 0.0781818067 no ========== No ghosts in potential!!========== E_tot = -116.8862101702 Ry ### KE report ######################################## === Ecut necessary for ~1 eV convergence error / electron === --------------------------------------------------------------- Ecut[Ry] error [meV/e] 100 7 955.355 210 2 882.360 320 27 958.077 === Ecut necessary for ~100 meV convergence error / electron === --------------------------------------------------------------- Ecut[Ry] error [meV/e] 100 12 93.948 210 10 99.195 320 35 99.530 === Ecut necessary for ~10 meV convergence error / electron === --------------------------------------------------------------- Ecut[Ry] error [meV/e] 100 28 9.056 210 25 9.013 320 41 8.377 === Ecut necessary for ~1 meV convergence error / electron === --------------------------------------------------------------- Ecut[Ry] error [meV/e] 100 34 0.889 210 162 0.985 320 46 0.746 ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -3.7854066472 0.5005944934 610 0.000 -2.8152673093 0.7275138193 520 8.000 -5.0460592303 0.0486269965 E_tot = -41761.7746192754 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -3.7828920296 0.4972797013 no 210 0.000 -2.8177709704 0.7094122672 no 320 8.000 -5.0652468944 0.0492087805 no E_tot = -109.0803731429 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -2.5146176460 3.3147920908 AE-NL- 210 0.000 2.5036611887 18.1015521105 AE-NL- 320 8.000 19.1876640932 -0.5817840299 AE-NL- total error = 24.2059429280 21.9981282312 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -2.8726525278 0.5544952139 610 0.000 -2.0110621391 0.7819863714 520 9.000 -3.8806220382 0.0617559788 E_tot = -41766.2324243529 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -2.8715578767 0.5529002853 no 210 0.000 -2.0109195606 0.7743201377 no 320 9.000 -3.8917075965 0.0619554777 no E_tot = -113.5537408203 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -1.0946511268 1.5949285913 AE-NL- 210 0.000 -0.1425784904 7.6662336991 AE-NL- 320 9.000 11.0855583180 -0.1994988154 AE-NL- total error = 12.3227879352 9.4606611058 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -2.0169696749 0.6120540723 610 0.000 -1.2720563161 0.8366796067 520 10.000 -2.7856777461 0.0781977532 E_tot = -41769.5591727281 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -2.0169696749 0.6119807313 no 210 0.000 -1.2720563161 0.8363700610 no 320 10.000 -2.7856777461 0.0781818067 no E_tot = -116.8862101702 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.0000000000 0.0733410631 AE-NL- 210 0.000 -0.0000000000 0.3095457248 AE-NL- 320 10.000 -0.0000000000 0.0159464726 AE-NL- total error = 0.0000000000 0.3988332606 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -1.7075715557 0.6264514826 610 0.500 -0.9969053351 0.8524435817 520 10.000 -2.4435648648 0.0806284481 E_tot = -41770.1259081834 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.7070644595 0.6266097378 no 210 0.500 -0.9959723995 0.8533337774 no 320 10.000 -2.4441222185 0.0804820317 no E_tot = -117.4527104304 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.5070961582 -0.1582551736 AE-NL- 210 0.500 -0.9329356736 -0.8901957672 AE-NL- 320 10.000 0.5573536828 0.1464164661 AE-NL- total error = 1.9973855146 1.1948674069 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -1.4125382877 0.6396781608 610 1.000 -0.7351454265 0.8676744366 520 10.000 -2.1212664201 0.0826394261 E_tot = -41770.5582798128 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.4115553146 0.6399876259 no 210 1.000 -0.7333317698 0.8695174209 no 320 10.000 -2.1224058808 0.0823623504 no E_tot = -117.8844090679 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.9829731712 -0.3094650801 AE-NL- 210 1.000 -1.8136566975 -1.8429843471 AE-NL- 320 10.000 1.1394607086 0.2770756240 AE-NL- total error = 3.9360905774 2.4295250512 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -0.8816098445 0.6608143463 610 2.000 -0.2661897039 0.8969539033 520 10.000 -1.5531856404 0.0852614501 E_tot = -41771.0518036785 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.8791115635 0.6612807917 no 210 2.000 -0.2620232993 0.9001374094 no 320 10.000 -1.5545985973 0.0847624465 no E_tot = -118.3750744601 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -2.4982810070 -0.4664454022 AE-NL- 210 2.000 -4.1664046504 -3.1835061203 AE-NL- 320 10.000 1.4129568651 0.4990036217 AE-NL- total error = 8.0776425225 4.1489551442 ===================================================================== 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 21.283575 289.577930 AE-NL- 0 2 5.720975 77.837864 AE-NL- 0 3 0.000000 0.000000 AE-NL- 0 4 0.235195 3.199993 AE-NL- 0 5 0.908187 12.356519 AE-NL- 0 6 3.766660 51.248052 AE-NL- 1 2 -15.562600 -211.740065 AE-NL- 1 3 -21.283575 -289.577930 AE-NL- 1 4 -21.048379 -286.377936 AE-NL- 1 5 -20.375388 -277.221411 AE-NL- 1 6 -17.516914 -238.329877 AE-NL- 2 3 -5.720975 -77.837864 AE-NL- 2 4 -5.485780 -74.637871 AE-NL- 2 5 -4.812788 -65.481346 AE-NL- 2 6 -1.954314 -26.589812 AE-NL- 3 4 0.235195 3.199993 AE-NL- 3 5 0.908187 12.356519 AE-NL- 3 6 3.766660 51.248052 AE-NL- 4 5 0.672992 9.156525 AE-NL- 4 6 3.531465 48.048059 AE-NL- 5 6 2.858474 38.891534