########################################################## # 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 0.50 - 520 10.0 - [Pseudo] 3 1.79 2.00 1.82 opt [Optinfo] 6.05 10 5.52 10 7.07 10 [XC] gga # 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 -1.7022993328 0.7161602083 610 0.500 -0.9962990100 0.8292201060 520 10.000 -2.4411976412 0.1464951271 E_tot = -41794.6218676248 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 600 0.0208583015 0.0417166030 0.5675877568 no 610 0.0748236456 0.0374118228 0.5090177787 no 520 0.0673095760 0.6730957595 9.1580062848 yes Tot. error = 0.7522241853 10.2346118203 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.7022993319 0.7160219964 no 210 0.500 -0.9962990095 0.8287525922 no 320 10.000 -2.4411976382 0.1465731611 no E_tot = -118.0186690632 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -2.0122185926 0.7048636167 610 0.000 -1.2733446719 0.8031504085 520 10.000 -2.7827348987 0.1398502426 E_tot = -41794.0549464628 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -2.0127243234 0.7048373484 no 210 0.000 -1.2745013443 0.8073072147 no 320 10.000 -2.7822044927 0.1440611832 no E_tot = -117.4515243566 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.5057307803 0.0262683394 AE-NL- 210 0.000 1.1566724318 -4.1568062088 AE-NL- 320 10.000 -0.5304060156 -4.2109405929 AE-NL- total error = 2.1928092276 8.3940151411 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -1.4075282393 0.7259760243 610 1.000 -0.7334336355 0.8393107094 520 10.000 -2.1196584288 0.1448144667 E_tot = -41795.0536600153 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.4073055846 0.7262371497 no 210 1.000 -0.7326653977 0.8484071321 no 320 10.000 -2.1209117674 0.1485763153 no E_tot = -118.4502348967 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.2226546549 -0.2611253862 AE-NL- 210 1.000 -0.7682378741 -9.0964226853 AE-NL- 320 10.000 1.2533385625 -3.7618485864 AE-NL- total error = 2.2442310914 13.1193966579 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -0.8785458166 0.7423692677 610 2.000 -0.2646793429 0.8741109915 520 10.000 -1.5535742384 0.1476875810 E_tot = -41795.5453946725 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.8769965244 0.7426282869 no 210 2.000 -0.2615516912 0.8846195861 no 320 10.000 -1.5564240346 0.1510238922 no E_tot = -118.9401623170 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -1.5492921609 -0.2590191922 AE-NL- 210 2.000 -3.1276516795 -10.5085946175 AE-NL- 320 10.000 2.8497962684 -3.3363111891 AE-NL- total error = 7.5267401088 14.1039249988 ===================================================================== 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 0.223545 3.041481 AE-NL- 0 2 0.226557 3.082467 AE-NL- 0 3 2.033794 27.671190 AE-NL- 1 2 0.003012 0.040986 AE-NL- 1 3 1.810249 24.629710 AE-NL- 2 3 1.807237 24.588723