########################################################## # 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 1.85 2.00 2.00 opt [Optinfo] 6.05 10 5.52 10 7.07 10 [XC] lda # lda(PZ) or gga(PBE) [Relativity] srl # nrl / srl / frl [KBdesign] s # local orbital 1 # number of aug. operators au 0.1 1.785 1.6 # unit(gp or au) left right height(Ry) [Configs] 3 # number of valence configurations # 600 2.00 -1.0 # nlm occ eigen(- means auto-generate) 610 0.00 -1.0 520 10.00 -1.0 # 600 2.00 -1.0 610 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 -2.0417180000 0.6753134590 610 0.000 -1.2974044874 0.8054414407 520 10.000 -2.8006635994 0.0959114017 E_tot = -41741.9073588900 Ry ### PS report ######################################## ====================Optimized pseudopotential method==================== Pseudopotential convergence error Orbital [mRy/e] [meV/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 600 -0.044769 -0.609108 -0.089537 -1.218216 no 610 0.083427 1.135079 0.000000 0.000000 no 520 0.013785 0.187559 0.137853 1.875587 yes Tot. error = 0.048316 0.657371 520 SHOULD NOT be used as the local potential ### NL/SL report ##################################### NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -2.0417180000 0.6753135753 no 210 0.000 -1.2974044874 0.8054414880 no 320 10.000 -2.8006635994 0.0959114263 no ========== No ghosts in potential!!========== E_tot = -117.1420200586 Ry ### KE report ######################################## === Ecut necessary for ~1 eV convergence error / electron === --------------------------------------------------------------- Ecut[Ry] error [meV/e] 100 7 980.788 210 2 887.167 320 28 973.393 === Ecut necessary for ~100 meV convergence error / electron === --------------------------------------------------------------- Ecut[Ry] error [meV/e] 100 11 95.599 210 9 99.935 320 36 87.797 === Ecut necessary for ~10 meV convergence error / electron === --------------------------------------------------------------- Ecut[Ry] error [meV/e] 100 26 8.925 210 23 9.987 320 42 8.640 === Ecut necessary for ~1 meV convergence error / electron === --------------------------------------------------------------- Ecut[Ry] error [meV/e] 100 32 0.834 210 37 0.993 320 47 0.763 ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -2.0417180000 0.6752992602 610 0.000 -1.2974044874 0.8058575458 520 10.000 -2.8006635994 0.0957971112 E_tot = -41741.9073588900 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -2.0417180000 0.6753135753 no 210 0.000 -1.2974044874 0.8054414880 no 320 10.000 -2.8006635994 0.0959114263 no E_tot = -117.1420200586 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.0000000000 -0.0143151176 AE-NL- 210 0.000 -0.0000000000 0.4160578129 AE-NL- 320 10.000 -0.0000000000 -0.1143150527 AE-NL- total error = 0.0000000000 0.5446879832 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -1.4320966029 0.6985449286 610 1.000 -0.7556508544 0.8430013397 520 10.000 -2.1340039872 0.1002427326 E_tot = -41742.9297702338 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.4316839280 0.6986159491 no 210 1.000 -0.7541508808 0.8471276186 no 320 10.000 -2.1363871664 0.0999502519 no E_tot = -118.1635843372 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.4126749456 -0.0710204189 AE-NL- 210 1.000 -1.4999735894 -4.1262788891 AE-NL- 320 10.000 2.3831792113 0.2924806615 AE-NL- total error = 4.2958277463 4.4897799695 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -0.8972582640 0.7157104786 610 2.000 -0.2807591107 0.8769479283 520 10.000 -1.5632506801 0.1029391725 E_tot = -41743.4407848940 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.8957915104 0.7156826046 no 210 2.000 -0.2772234503 0.8829863508 no 320 10.000 -1.5672946409 0.1022954062 no E_tot = -118.6722735999 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -1.4667535941 0.0278740167 AE-NL- 210 2.000 -3.5356603696 -6.0384224209 AE-NL- 320 10.000 4.0439607309 0.6437662133 AE-NL- total error = 9.0463746945 6.7100626509 ===================================================================== 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 0.000000 0.000000 AE-NL- 0 2 0.847065 11.524913 AE-NL- 0 3 3.172463 43.163575 AE-NL- 1 2 0.847065 11.524913 AE-NL- 1 3 3.172463 43.163575 AE-NL- 2 3 2.325398 31.638662