########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Bi 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 1.99 1.93 opt [Optinfo] 7.05 10 6.52 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 1.445 2.05 # unit(gp or au) left right height(Ry) [Configs] 4 # 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 # nlm occ eigen(- means auto-generate) 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 # 600 2.00 -1.0 610 3.00 -1.0 520 10.00 -1.0 ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -2.9650390971 0.5840752606 610 0.000 -2.0712454842 0.7280674265 520 10.000 -4.0453658354 0.0777738631 E_tot = -43043.1972782209 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 600 0.0048342407 0.0096684813 0.1315474231 no 610 0.0272181172 0.0000000000 0.0000000000 no 520 0.0466067281 0.4660672806 6.3412182059 yes Tot. error = 0.4757357619 6.4727656290 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -2.9650390958 0.5840445914 no 210 0.000 -2.0712454835 0.7274038568 no 320 10.000 -4.0453658316 0.0779046465 no E_tot = -136.5171575978 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -2.9650390971 0.5829798272 610 0.000 -2.0712454842 0.7254768967 520 10.000 -4.0453658354 0.0777779606 E_tot = -43043.1972782209 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -2.9650390958 0.5840445914 no 210 0.000 -2.0712454835 0.7274038568 no 320 10.000 -4.0453658316 0.0779046465 no E_tot = -136.5171575978 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.0000012767 -1.0647641782 AE-NL- 210 0.000 -0.0000007235 -1.9269601324 AE-NL- 320 10.000 -0.0000037781 -0.1266859277 AE-NL- total error = 0.0000057783 3.1184102384 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -2.2768760045 0.6085780904 610 1.000 -1.4492617821 0.7641184302 520 10.000 -3.2851893092 0.0819698082 E_tot = -43044.9546310651 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -2.2765761828 0.6096985406 no 210 1.000 -1.4477285370 0.7671491606 no 320 10.000 -3.2887462338 0.0817081766 no E_tot = -138.2737326373 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.2998217123 -1.1204502798 AE-NL- 210 1.000 -1.5332451650 -3.0307303299 AE-NL- 320 10.000 3.5569246112 0.2616316071 AE-NL- total error = 5.3899914886 4.4128122168 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -1.6393026326 0.6301020019 610 2.000 -0.8721149224 0.7998960902 520 10.000 -2.5938709246 0.0851047821 E_tot = -43046.1107805729 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.6382865670 0.6312276663 no 210 2.000 -0.8688326519 0.8038026654 no 320 10.000 -2.5998046182 0.0845146329 no E_tot = -139.4275210841 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -1.0160655890 -1.1256644229 AE-NL- 210 2.000 -3.2822704584 -3.9065751566 AE-NL- 320 10.000 5.9336936481 0.5901491754 AE-NL- total error = 10.2320296955 5.6223887550 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -1.0737385123 0.6466953860 610 3.000 -0.3610981746 0.8339700390 520 10.000 -1.9929499671 0.0870772936 E_tot = -43046.7207038643 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.0708433653 0.6477975505 no 210 3.000 -0.3549624323 0.8386395700 no 320 10.000 -1.9992628441 0.0862476558 no E_tot = -140.0329028441 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -2.8951469683 -1.1021644961 AE-NL- 210 3.000 -6.1357423293 -4.6695309218 AE-NL- 320 10.000 6.3128770120 0.8296378361 AE-NL- total error = 15.3437663096 6.6013332540 ===================================================================== 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 0.777805 10.582578 AE-NL- 0 3 3.138866 42.706465 AE-NL- 0 4 7.680397 104.497179 AE-NL- 1 2 0.777805 10.582578 AE-NL- 1 3 3.138866 42.706465 AE-NL- 1 4 7.680397 104.497179 AE-NL- 2 3 2.361061 32.123887 AE-NL- 2 4 6.902592 93.914601 AE-NL- 3 4 4.541531 61.790714