########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Rh 11 100 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 500 0.00 -0.1 # reference configuration 510 0.00 -0.1 420 8.00 -1.4 # reference configuration [Pseudo] 3 2.26 2.27 2.21 opt [Optinfo] 6.90 10 # rc[a.u.] qc[sqrt(Ry)] Nb 6.90 10 7.07 10 [XC] gga [Configs] 3 # number of valence configurations # 500 0.00 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 8.00 -0.4 # test configuration # 500 1.00 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 8.00 -0.4 # test configuration # 500 2.00 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 7.00 -0.4 # test configuration [Relativity] srl # nrl / srl / frl [KBdesign] s # local orbital 1 # number of boxes au 0.0 1.88 -3.50 ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.000 -0.7909990271 0.7546589697 510 0.000 -0.4550286044 0.9000368028 420 8.000 -0.9988826564 0.1577569272 E_tot = -9561.9412764234 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 500 0.0026049897 0.0000000000 0.0000000000 no 510 0.0091888929 0.0000000000 0.0000000000 yes 420 0.0094446663 0.0755573307 1.0280179305 yes Tot. error = 0.0755573307 1.0280179305 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.000 -0.7909990267 0.7546587319 no 210 0.000 -0.4550286042 0.9000532831 no 320 8.000 -0.9988826546 0.1579579833 no E_tot = -42.8678082002 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.000 -0.7909990271 0.7520914213 510 0.000 -0.4550286044 0.8960522592 420 8.000 -0.9988826564 0.1543605267 E_tot = -9561.9412764234 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.000 -0.7909990267 0.7546587319 no 210 0.000 -0.4550286042 0.9000532831 no 320 8.000 -0.9988826546 0.1579579833 no E_tot = -42.8678082002 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.000 -0.0000004499 -2.5673106562 AE-NL- 210 0.000 -0.0000002267 -4.0010238772 AE-NL- 320 8.000 -0.0000017379 -3.5974566278 AE-NL- total error = 0.0000024145 10.1657911612 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 1.000 -0.3152784652 0.8043164893 510 0.000 -0.0626790590 0.9526844049 420 8.000 -0.4375747302 0.1728944135 E_tot = -9562.4887206997 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -0.3169804264 0.8070636014 no 210 0.000 -0.0633253430 0.9554363610 no 320 8.000 -0.4412378712 0.1762758736 no E_tot = -43.4164194763 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.000 1.7019611272 -2.7471121322 AE-NL- 210 0.000 0.6462840798 -2.7519560873 AE-NL- 320 8.000 3.6631410021 -3.3814600989 AE-NL- total error = 6.0113862091 8.8805283183 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -0.3901735683 0.7709066896 510 0.000 -0.0971406667 0.9299956541 420 7.000 -0.6393084009 0.1402469209 E_tot = -9562.3047605226 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.3902534916 0.7745841328 no 210 0.000 -0.0976177708 0.9328197736 no 320 7.000 -0.6435253348 0.1416957378 no E_tot = -43.2296554794 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.0799233749 -3.6774431924 AE-NL- 210 0.000 0.4771041195 -2.8241195136 AE-NL- 320 7.000 4.2169338994 -1.4488169355 AE-NL- total error = 4.7739613938 7.9503796415 ===================================================================== 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 -1.167000 -15.877848 AE-NL- 0 3 1.636820 22.270082 AE-NL- 1 2 -1.167000 -15.877848 AE-NL- 1 3 1.636820 22.270082 AE-NL- 2 3 2.803820 38.147930