########################################################## # 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 0.00 -0.1 # reference configuration 510 0.00 -0.1 420 7.00 -1.4 # reference configuration [Pseudo] 3 2.24 2.26 2.20 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 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 2.00 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 6.00 -0.4 # test configuration [Relativity] srl # nrl / srl / frl [KBdesign] s # local orbital 1 # number of boxes au 0.0 1.90 -3.95 ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.000 -0.7701488568 0.7866271682 510 0.000 -0.4496104854 0.9142891164 420 7.000 -0.9223927709 0.1967736123 E_tot = -9055.5439087627 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 500 0.0069398563 0.0000000000 0.0000000000 yes 510 0.0076638697 0.0000000000 0.0000000000 yes 420 0.0094693376 0.0662853631 0.9018653930 yes Tot. error = 0.0662853631 0.9018653930 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.000 -0.7701488565 0.7866301504 no 210 0.000 -0.4496104852 0.9143122942 no 320 7.000 -0.9223927699 0.1969720632 no E_tot = -31.5952961677 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 -0.7701488565 0.7866301504 no 210 0.000 -0.4496104852 0.9143122942 no 320 7.000 -0.9223927699 0.1969720632 no E_tot = -31.5952961677 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.000 -0.0000002771 -1.8806571891 AE-NL- 210 0.000 -0.0000001434 -3.2427007256 AE-NL- 320 7.000 -0.0000010650 -3.7286968009 AE-NL- total error = 0.0000014855 8.8520547156 ===================================================================== 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 -0.3128607861 0.8325422856 no 210 0.000 -0.0680698029 0.9605216156 no 320 7.000 -0.3870134305 0.2192633953 no E_tot = -32.1318366425 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.000 2.0309448888 -2.3836087657 AE-NL- 210 0.000 0.9166298178 -2.6996538751 AE-NL- 320 7.000 3.7811113605 -3.4485898006 AE-NL- total error = 6.7286860671 8.5318524415 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -0.3805986557 0.8014966867 510 0.000 -0.1001852928 0.9390648968 420 6.000 -0.5650231094 0.1780829982 E_tot = -9055.9523803280 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.3810313991 0.8041949447 no 210 0.000 -0.1013422522 0.9403758913 no 320 6.000 -0.5690137590 0.1789464950 no E_tot = -32.0027691394 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.4327433795 -2.6982579858 AE-NL- 210 0.000 1.1569593202 -1.3109944639 AE-NL- 320 6.000 3.9906496797 -0.8634967550 AE-NL- total error = 5.5803523794 4.8727492047 ===================================================================== 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 -1.429437 -19.448497 AE-NL- 0 3 0.998594 13.586565 AE-NL- 1 2 -1.429437 -19.448497 AE-NL- 1 3 0.998594 13.586565 AE-NL- 2 3 2.428031 33.035062