########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Ca # chemical symbol (max. 2 characters) 7 # norb: number of orbitals 100 2.00 -13.0 # reference configuration 200 2.00 -1.4 # reference configuration 210 6.00 -0.4 # reference configuration 300 2.00 -0.1 # reference configuration 310 6.00 -13.0 # reference configuration 320 0.00 -1.4 400 0.00 -0.4 # reference configuration [Pseudo] 4 1.42 1.72 1.80 1.74 opt [Optinfo] 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb [Configs] 3 # number of valence configurations # 300 2.00 -1.4 # test configuration 310 6.00 -0.4 # test configuration 320 0.00 -0.4 # test configuration 400 0.00 -0.4 # test configuration # 300 2.00 -1.4 # test configuration 310 6.00 -0.4 # test configuration 320 0.00 -0.4 # test configuration 400 1.00 -0.4 # test configuration # 300 2.00 -1.4 # test configuration 310 6.00 -0.4 # test configuration 320 0.00 -0.4 # test configuration 400 2.00 -0.4 # test configuration [KBdesign] s # local orbital 1 # number of aug. operators au 0.01 1.375 1.52 # unit(gp or au) left right height(Ry) ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -289.0162771514 200 2.000 -31.2317273469 210 6.000 -25.7092695677 300 2.000 -4.5277236041 0.2476245679 310 6.000 -3.1688350430 0.1704578687 320 0.000 -1.1932674791 0.3904197612 400 0.000 -1.0536938579 0.9310931527 E_tot = -1350.1179077854 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 300 0.1396693972 0.2793387944 3.8006277692 no 310 0.0065950988 0.0395705930 0.5383895738 no 320 0.1257618553 0.0000000000 0.0000000000 no Tot. error = 0.3189093874 4.3390173430 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -4.5277236036 0.2476245705 no 210 6.000 -3.1688350426 0.1704578701 no 320 0.000 -1.1932674788 0.3904197914 no 200 0.000 -1.0542449580 0.9301805611 no E_tot = -71.9402379030 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -289.0162771514 200 2.000 -31.2317273469 210 6.000 -25.7092695677 300 2.000 -4.5277236041 0.2476245679 310 6.000 -3.1688350430 0.1704578687 320 0.000 -1.1932674791 0.3904197612 400 0.000 -1.0536938579 0.9310931527 E_tot = -1350.1179077854 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -4.5277236036 0.2476245705 no 210 6.000 -3.1688350426 0.1704578701 no 320 0.000 -1.1932674788 0.3904197914 no 200 0.000 -1.0542449580 0.9301805611 no E_tot = -71.9402379030 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.0000005091 -0.0000026508 AE-NL- 210 6.000 -0.0000004559 -0.0000014277 AE-NL- 320 0.000 -0.0000002871 -0.0000302464 AE-NL- 200 0.000 0.5511001135 0.9125915549 AE-NL- total error = 0.5511013656 0.9126258797 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -288.3920916043 200 2.000 -30.6117176181 210 6.000 -25.0889693853 300 2.000 -3.9219559349 0.2501610228 310 6.000 -2.5681387437 0.1766046277 320 0.000 -0.6400677394 0.4695917121 400 1.000 -0.6716127577 0.9502971042 E_tot = -1350.9925514900 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -3.9211061161 0.2502237203 no 210 6.000 -2.5674263498 0.1766371661 no 320 0.000 -0.6398684810 0.4688026983 no 200 1.000 -0.6716870182 0.9497682111 no E_tot = -72.8151164938 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.8498187387 -0.0626974568 AE-NL- 210 6.000 -0.7123939377 -0.0325383781 AE-NL- 320 0.000 -0.1992584209 0.7890138376 AE-NL- 200 1.000 0.0742605810 0.5288930964 AE-NL- total error = 1.8357316782 1.4131427688 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -287.8717382037 200 2.000 -30.0936147138 210 6.000 -24.5706997713 300 2.000 -3.4114804274 0.2513826712 310 6.000 -2.0601067980 0.1795925533 320 0.000 -0.1658592981 0.5452319430 400 2.000 -0.2832616333 0.9624877495 E_tot = -1351.4657136984 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -3.4103505164 0.2514718345 no 210 6.000 -2.0591789387 0.1796349008 no 320 0.000 -0.1656408810 0.5440038578 no 200 2.000 -0.2832330306 0.9621407230 no E_tot = -73.2882811856 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -1.1299109137 -0.0891632872 AE-NL- 210 6.000 -0.9278593648 -0.0423475519 AE-NL- 320 0.000 -0.2184170991 1.2280851539 AE-NL- 200 2.000 -0.0286026469 0.3470265392 AE-NL- total error = 2.3047900246 1.7066225322 ===================================================================== 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 -0.234886 -3.195792 AE-NL- 0 3 -0.237370 -3.229579 AE-NL- 1 2 -0.234886 -3.195792 AE-NL- 1 3 -0.237370 -3.229579 AE-NL- 2 3 -0.002483 -0.033788