########################################################## # 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 0.50 -0.1 # reference configuration 510 0.00 -0.1 420 8.00 -1.4 # reference configuration [Pseudo] 3 2.24 2.25 2.20 opt [Optinfo] 7.07 10 # rc[a.u.] qc[sqrt(Ry)] Nb 7.07 10 7.07 10 [XC] gga [Configs] 4 # number of valence configurations # 500 0.50 -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 0.00 -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 0.500 -0.5445216894 0.7806318796 510 0.000 -0.2477697531 0.9310560547 420 8.000 -0.7065313403 0.1744994745 E_tot = -9562.2745580297 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 500 0.0026495541 0.0013247771 0.0180246517 yes 510 0.0091704036 0.0000000000 0.0000000000 yes 420 0.0048869606 0.0390956849 0.5319280690 yes Tot. error = 0.0404204619 0.5499527207 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.500 -0.5445216890 0.7806357146 no 210 0.000 -0.2477697529 0.9310772472 no 320 8.000 -0.7065313385 0.1746965557 no E_tot = -43.1201515617 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.500 -0.5445216894 0.7782954446 510 0.000 -0.2477697531 0.9301683440 420 8.000 -0.7065313403 0.1743145360 E_tot = -9562.2745580297 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.500 -0.5445216890 0.7806357146 no 210 0.000 -0.2477697529 0.9310772472 no 320 8.000 -0.7065313385 0.1746965557 no E_tot = -43.1201515617 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.500 -0.0000003841 -2.3402700177 AE-NL- 210 0.000 -0.0000001448 -0.9089032926 AE-NL- 320 8.000 -0.0000017943 -0.3820196240 AE-NL- total error = 0.0000023231 3.6311929343 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 1.000 -0.3152784652 0.8043164893 510 0.000 -0.0626790590 0.9566251776 420 8.000 -0.4375747302 0.1832450352 E_tot = -9562.4887206997 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -0.3158351483 0.8068534346 no 210 0.000 -0.0629036481 0.9578173948 no 320 8.000 -0.4389890900 0.1834899021 no E_tot = -43.3344531627 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.000 0.5566830523 -2.5369453458 AE-NL- 210 0.000 0.2245891943 -1.1922171567 AE-NL- 320 8.000 1.4143597818 -0.2448669234 AE-NL- total error = 2.1956320284 3.9740294258 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.000 -0.7909990271 0.7520914213 510 0.000 -0.4550286044 0.9044263394 420 8.000 -0.9988826564 0.1646387656 E_tot = -9561.9412764234 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.000 -0.7894054105 0.7540680381 no 210 0.000 -0.4540416694 0.9041568635 no 320 8.000 -0.9962975985 0.1650314708 no E_tot = -42.7872508221 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.000 -1.5936166438 -1.9766168416 AE-NL- 210 0.000 -0.9869349970 0.2694758385 AE-NL- 320 8.000 -2.5850579241 -0.3927051380 AE-NL- total error = 5.1656095648 2.6387978182 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -0.3901735683 0.7709066896 510 0.000 -0.0971406667 0.9357101606 420 7.000 -0.6393084009 0.1498806627 E_tot = -9562.3047605226 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.3890910161 0.7739112589 no 210 0.000 -0.0972986818 0.9353632253 no 320 7.000 -0.6406319057 0.1484624218 no E_tot = -43.1490520301 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -1.0825521354 -3.0045693353 AE-NL- 210 0.000 0.1580151330 0.3469352222 AE-NL- 320 7.000 1.3235047737 1.4182408107 AE-NL- total error = 2.5640720421 4.7697453682 ===================================================================== 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 -0.138931 -1.890254 AE-NL- 0 3 -0.380867 -5.181958 AE-NL- 0 4 1.302025 17.714955 AE-NL- 1 2 -0.138931 -1.890254 AE-NL- 1 3 -0.380867 -5.181959 AE-NL- 1 4 1.302025 17.714955 AE-NL- 2 3 -0.241936 -3.291704 AE-NL- 2 4 1.440956 19.605209 AE-NL- 3 4 1.682891 22.896914