########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### 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 1.72 1.98 1.80 opt [Optinfo] 6.05 10 5.52 10 7.17 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 1.43 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 -2.0418837512 0.7457300636 610 0.000 -1.2973729691 0.8059129645 520 10.000 -2.8005758763 0.1532771803 E_tot = -41743.8552018680 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 600 0.1397341392 0.2794682785 3.8023895030 no 610 0.1177478926 0.0000000000 0.0000000000 no 520 0.0554655208 0.5546552082 7.5465278312 yes Tot. error = 0.8341234866 11.3489173342 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -2.0418837503 0.7456970694 no 210 0.000 -1.2973729686 0.8054936625 no 320 10.000 -2.8005758733 0.1533729018 no E_tot = -117.6771224377 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -2.0418837512 0.7445083043 610 0.000 -1.2973729691 0.8050709086 520 10.000 -2.8005758763 0.1530543645 E_tot = -41743.8552018680 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -2.0418837503 0.7456970694 no 210 0.000 -1.2973729686 0.8054936625 no 320 10.000 -2.8005758733 0.1533729018 no E_tot = -117.6771224377 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.0000008835 -1.1887650860 AE-NL- 210 0.000 -0.0000004333 -0.4227539521 AE-NL- 320 10.000 -0.0000029684 -0.3185373433 AE-NL- total error = 0.0000042853 1.9300563813 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -1.4322511205 0.7634694499 610 1.000 -0.7556273789 0.8423560953 520 10.000 -2.1339195062 0.1579176270 E_tot = -41744.8775894825 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.4314276970 0.7649743477 no 210 1.000 -0.7536024965 0.8444048645 no 320 10.000 -2.1357101872 0.1577757904 no E_tot = -118.6984616667 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.8234234651 -1.5048977516 AE-NL- 210 1.000 -2.0248824444 -2.0487691367 AE-NL- 320 10.000 1.7906810361 0.1418366200 AE-NL- total error = 4.6389869456 3.6955035084 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -0.8974084880 0.7773285302 610 2.000 -0.2807448111 0.8764381802 520 10.000 -1.5631731645 0.1607856617 E_tot = -41745.3885898014 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.8951400840 0.7789609215 no 210 2.000 -0.2762990780 0.8797010514 no 320 10.000 -1.5654688034 0.1603091024 no E_tot = -119.2063470681 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -2.2684039425 -1.6323912958 AE-NL- 210 2.000 -4.4457330954 -3.2628711828 AE-NL- 320 10.000 2.2956388430 0.4765592639 AE-NL- total error = 9.0097758809 5.3718217425 ===================================================================== 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 1.048385 14.264018 AE-NL- 0 3 4.163303 56.644651 AE-NL- 1 2 1.048385 14.264018 AE-NL- 1 3 4.163303 56.644651 AE-NL- 2 3 3.114918 42.380634