########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] As # chemical symbol (max. 2 characters) 8 # 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 400 2.00 -0.4 # reference configuration 410 3.82 -0.1 # reference configuration 320 10.00 -1.4 # reference configuration [Pseudo] 3 1.87 2.04 2.01 opt [Optinfo] 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.47 10 # rc[a.u.] Qc[sqrt(Ry)] Nb [Configs] 3 # number of valence configurations # 400 2.00 -1.4 # test configuration 410 3.82 -0.4 # test configuration 320 10.00 -0.4 # test configuration # 400 2.00 -1.4 # test configuration 410 3.40 -0.4 # test configuration 320 10.00 -0.4 # test configuration # 400 2.00 -1.4 # test configuration 410 3.00 -0.4 # test configuration 320 10.00 -0.4 # test configuration [KBdesign] 0 # local orbital [0..lmax] 1 # number of boxes au 0.1 1.6 0.79 ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -846.2205384394 200 2.000 -105.7334067301 210 6.000 -94.6029113771 300 2.000 -13.0080591615 310 6.000 -9.2499879596 400 2.000 -0.6188203114 0.5151752097 410 3.820 -0.0003312208 0.7064155959 320 10.000 -2.6323534117 0.0054126020 E_tot = -4465.1921657126 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 400 0.0100652987 0.0201305974 0.2738928826 no 410 0.0058972119 0.0225273496 0.3065026132 no 320 0.0792749831 0.7927498310 10.7859956511 yes Tot. error = 0.8354077781 11.3663911469 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.6188203108 0.5151752129 no 210 3.820 -0.0003312207 0.7064156220 no 320 10.000 -2.6323534079 0.0054126047 no E_tot = -180.8103846673 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -846.2205384706 200 2.000 -105.7334067298 210 6.000 -94.6029113767 300 2.000 -13.0080591614 310 6.000 -9.2499879596 400 2.000 -0.6188203113 0.5151752097 410 3.820 -0.0003312208 0.7064155959 320 10.000 -2.6323534117 0.0054126020 E_tot = -4465.1921657717 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.6188203108 0.5151752129 no 210 3.820 -0.0003312207 0.7064156220 no 320 10.000 -2.6323534079 0.0054126047 no E_tot = -180.8103846673 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.0000005547 -0.0000032228 AE-NL- 210 3.820 -0.0000000247 -0.0000260983 AE-NL- 320 10.000 -0.0000037901 -0.0000027494 AE-NL- total error = 0.0000043695 0.0000320704 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -846.4330880319 200 2.000 -105.9457447841 210 6.000 -94.8152959036 300 2.000 -13.2204307251 310 6.000 -9.4623695241 400 2.000 -0.8225708817 0.5088444681 410 3.400 -0.1882287162 0.6777218634 320 10.000 -2.8446799711 0.0053893911 E_tot = -4465.1538528222 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.8225286777 0.5088504562 no 210 3.400 -0.1882143035 0.6776997512 no 320 10.000 -2.8445515430 0.0053900911 no E_tot = -180.7720737234 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.0422039560 -0.0059881142 AE-NL- 210 3.400 -0.0144127138 0.0221121930 AE-NL- 320 10.000 -0.1284281660 -0.0006999729 AE-NL- total error = 0.1850448357 0.0288002801 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -846.6746502762 200 2.000 -106.1863825014 210 6.000 -95.0560792496 300 2.000 -13.4608489115 310 6.000 -9.7027815084 400 2.000 -1.0474732311 0.5000331027 410 3.000 -0.3954076780 0.6505727996 320 10.000 -3.0848523891 0.0053407325 E_tot = -4465.0378991457 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.0473897224 0.5000236099 no 210 3.000 -0.3953675623 0.6505015839 no 320 10.000 -3.0842702981 0.0053437309 no E_tot = -180.6561277294 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.0835087349 0.0094928201 AE-NL- 210 3.000 -0.0401156487 0.0712157124 AE-NL- 320 10.000 -0.5820909474 -0.0029984186 AE-NL- total error = 0.7057153310 0.0837069512 ===================================================================== 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 0.000059 0.000803 AE-NL- 0 2 -0.001947 -0.026484 AE-NL- 0 3 -0.009629 -0.131010 AE-NL- 1 2 -0.002006 -0.027287 AE-NL- 1 3 -0.009688 -0.131813 AE-NL- 2 3 -0.007683 -0.104526