########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Ru 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 7.00 -1.4 # reference configuration [Pseudo] 3 2.24 2.28 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 0.00 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 7.00 -0.4 # test configuration # 500 1.00 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 7.00 -0.4 # test configuration # 500 1.50 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 6.00 -0.4 # test configuration # 500 0.30 -0.4 # test configuration 510 0.20 -0.4 # test configuration 420 5.50 -0.4 # test configuration [Relativity] srl # nrl / srl / frl [KBdesign] s # local orbital 1 # number of boxes au 0.0 1.90 -3.05 ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.500 -0.5323497178 0.8093387486 510 0.000 -0.2480863438 0.9365702670 420 7.000 -0.6415659867 0.2084616927 E_tot = -9055.8689558451 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 500 0.0069943196 0.0034971598 0.0475816566 yes 510 0.0034312946 0.0000000000 0.0000000000 yes 420 0.0142135244 0.0994946711 1.3537045961 yes Tot. error = 0.1029918309 1.4012862528 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.500 -0.5323497177 0.8093458087 no 210 0.000 -0.2480863437 0.9365951119 no 320 7.000 -0.6415659861 0.2086566805 no E_tot = -31.9379241291 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.000 -0.7701488568 0.7847494932 510 0.000 -0.4496104854 0.9110695935 420 7.000 -0.9223927709 0.1932433664 E_tot = -9055.5439087627 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.000 -0.7683140370 0.7859309868 no 210 0.000 -0.4483685677 0.9126619368 no 320 7.000 -0.9198020500 0.1970237601 no E_tot = -31.6133056165 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.000 -1.8348197576 -1.1814935901 AE-NL- 210 0.000 -1.2419176327 -1.5923433408 AE-NL- 320 7.000 -2.5907209472 -3.7803936682 AE-NL- total error = 5.6674583375 6.5542305991 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 1.000 -0.3108298412 0.8301586768 510 0.000 -0.0671531730 0.9578219617 420 7.000 -0.3832323191 0.2158148055 E_tot = -9056.0790198000 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -0.3114017885 0.8321892804 no 210 0.000 -0.0674314200 0.9601135650 no 320 7.000 -0.3846780524 0.2193016413 no E_tot = -32.1481369657 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.000 0.5719472436 -2.0306036101 AE-NL- 210 0.000 0.2782469713 -2.2916032999 AE-NL- 320 7.000 1.4457332536 -3.4868358604 AE-NL- total error = 2.2959274685 7.8090427703 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 1.500 -0.6149200068 0.7795471953 510 0.000 -0.2977322325 0.9145517319 420 6.000 -0.8384544559 0.1700771180 E_tot = -9055.7041609711 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.500 -0.6135047950 0.7802476448 no 210 0.000 -0.2980239908 0.9125888696 no 320 6.000 -0.8446972912 0.1717536529 no E_tot = -31.7695576474 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.500 -1.4152117400 -0.7004494835 AE-NL- 210 0.000 0.2917582864 1.9628622695 AE-NL- 320 6.000 6.2428352994 -1.6765348599 AE-NL- total error = 7.9498053258 4.3398466129 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.300 -1.4687800849 0.6975452644 510 0.200 -1.0450530890 0.8343117054 420 5.500 -1.9145930460 0.1293307300 E_tot = -9053.9185425956 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.300 -1.4593427278 0.6924865710 no 210 0.200 -1.0463272967 0.8088412807 no 320 5.500 -1.9162659641 0.1303768457 no E_tot = -29.9872344108 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.300 -9.4373570840 5.0586933387 AE-NL- 210 0.200 1.2742076950 25.4704246837 AE-NL- 320 5.500 1.6729180823 -1.0461157621 AE-NL- total error = 12.3844828613 31.5752337845 ===================================================================== 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 -0.428570 -5.830994 AE-NL- 0 2 -0.148882 -2.025640 AE-NL- 0 3 3.571608 48.594222 AE-NL- 0 4 0.276469 3.761550 AE-NL- 1 2 0.279688 3.805354 AE-NL- 1 3 4.000178 54.425216 AE-NL- 1 4 0.705039 9.592543 AE-NL- 2 3 3.720489 50.619862 AE-NL- 2 4 0.425350 5.787190 AE-NL- 3 4 -3.295139 -44.832673