########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Ba # chem symbol 13 # 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 10.00 -1.4 # reference configuration 400 2.00 -0.4 # reference configuration 410 6.00 -0.1 # reference configuration 420 10.00 -1.4 # reference configuration 500 2.00 -0.1 # reference configuration 510 6.00 -0.1 # reference configuration 520 0.00 -1.4 # reference configuration 600 0.00 -1.0 [Pseudo] 4 1.85 1.78 1.83 1.81 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 [Configs] 3 # number of valence configurations # 500 2.00 -1.4 # test configuration 510 6.00 -0.4 # test configuration 520 0.00 -0.4 # test configuration 600 0.00 -0.4 # 500 2.00 -1.4 # test configuration 510 6.00 -0.4 # test configuration 520 0.00 -0.4 # test configuration 600 1.00 -0.4 # 500 2.00 -1.4 # test configuration 510 6.00 -0.4 # test configuration 520 0.00 -0.4 # test configuration 600 2.00 -0.4 [XC] gga [Relativity] srl # nrl / srl / frl [KBdesign] s # local orbital 1 # number of aug. operators au 0.1 1.68 2.05 # unit(gp or au) left right height(Ry) ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -3.3723866582 0.3131031963 510 6.000 -2.2732963461 0.5379347331 520 0.000 -0.9492385352 0.8404747301 600 0.000 -0.9062987460 0.9287372917 E_tot = -16261.3974784783 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 500 0.0457156923 0.0914313846 1.2439971322 no 510 0.0118041379 0.0708248271 0.9636284331 no 520 0.0182913994 0.0000000000 0.0000000000 yes Tot. error = 0.1622562117 2.2076255653 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -3.3723866581 0.3130579871 no 210 6.000 -2.2732963461 0.5377010725 no 320 0.000 -0.9492385351 0.8403890222 no 200 0.000 -0.9030937855 0.9303994816 no E_tot = -49.7323036501 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -3.3723866582 0.3099607423 510 6.000 -2.2732963461 0.5335037951 520 0.000 -0.9492385352 0.8365615274 600 0.000 -0.9062987460 0.9287040646 E_tot = -16261.3974784783 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -3.3723866581 0.3130579871 no 210 6.000 -2.2732963461 0.5377010725 no 320 0.000 -0.9492385351 0.8403890222 no 200 0.000 -0.9030937855 0.9303994816 no E_tot = -49.7323036501 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.0000000790 -3.0972448067 AE-NL- 210 6.000 -0.0000000606 -4.1972774239 AE-NL- 320 0.000 -0.0000000243 -3.8274947613 AE-NL- 200 0.000 -3.2049604677 -1.6954170218 AE-NL- total error = 3.2049606315 12.8174340137 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -2.8848454644 0.3126474505 510 6.000 -1.7926914122 0.5402365159 520 0.000 -0.5205061619 0.8660434364 600 1.000 -0.5568219507 0.9456475959 E_tot = -16262.1305005685 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -2.8864132855 0.3156396740 no 210 6.000 -1.7940858966 0.5442211094 no 320 0.000 -0.5216079884 0.8693935193 no 200 1.000 -0.5556002136 0.9469909580 no E_tot = -50.4632428222 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 1.5678211715 -2.9922235047 AE-NL- 210 6.000 1.3944843863 -3.9845935092 AE-NL- 320 0.000 1.1018265756 -3.3500829346 AE-NL- 200 1.000 -1.2217371016 -1.3433621750 AE-NL- total error = 5.2858692350 11.6702621235 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -2.4688581976 0.3137145665 510 6.000 -1.3797885402 0.5434566490 520 0.000 -0.1492691439 0.8943160241 600 2.000 -0.2371489584 0.9589765924 E_tot = -16262.5243149914 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -2.4713902382 0.3166625847 no 210 6.000 -1.3820659162 0.5473256168 no 320 0.000 -0.1508310734 0.8968973267 no 200 2.000 -0.2367979621 0.9599740333 no E_tot = -50.8562395939 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 2.5320406301 -2.9480181071 AE-NL- 210 6.000 2.2773759825 -3.8689678119 AE-NL- 320 0.000 1.5619295681 -2.5813026459 AE-NL- 200 2.000 -0.3509963544 -0.9974409377 AE-NL- total error = 6.7223425351 10.3957295025 ===================================================================== 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 2.082918 28.339557 AE-NL- 0 3 2.900569 39.464274 AE-NL- 1 2 2.082918 28.339557 AE-NL- 1 3 2.900569 39.464274 AE-NL- 2 3 0.817651 11.124716