########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Sr 10 100 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 -0.4 # reference configuration 420 0.00 -1.4 # reference configuration 500 0.00 -1.4 # reference configuration [Pseudo] 4 1.72 1.72 1.72 1.72 opt [Optinfo] 7.07 10 7.47 10 7.07 10 7.47 10 [Configs] 3 # number of valence configurations # 400 2.00 -1.4 # test configuration 410 6.00 -0.4 # test configuration 420 0.00 -0.4 # test configuration 500 0.00 -0.4 # test configuration # 400 2.00 -1.4 # test configuration 410 6.00 -0.4 # test configuration 420 0.00 -0.4 # test configuration 500 1.00 -0.4 # test configuration # 400 2.00 -1.4 # test configuration 410 6.00 -0.4 # test configuration 420 0.00 -0.4 # test configuration 500 2.00 -0.4 # test configuration [KBdesign] 0 # local orbital 1 # number of aug. operators au 0.01 1.43 2.09 # unit(gp or au) left right height(Ry) ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1146.7743839191 200 2.000 -154.0143554943 210 6.000 -140.5228167923 300 2.000 -24.5704624164 310 6.000 -19.6309356822 320 10.000 -10.6540608994 400 2.000 -3.9199743595 0.2222631672 410 6.000 -2.6889453187 0.3471600200 420 0.000 -1.0045936352 0.7291710396 500 0.000 -0.9788731981 0.9317359576 E_tot = -6257.6251115061 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 400 0.0255370360 0.0510740720 0.6949036089 no 410 0.0109405062 0.0656430370 0.8931260330 no 420 0.0095458576 0.0000000000 0.0000000000 no Tot. error = 0.1167171090 1.5880296419 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -3.9199743590 0.2222631701 no 210 6.000 -2.6889453182 0.3471600231 no 320 0.000 -1.0045936350 0.7291710425 no 200 0.000 -0.9811505108 0.9303904875 no E_tot = -59.6455908700 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1146.7743839191 200 2.000 -154.0143554943 210 6.000 -140.5228167923 300 2.000 -24.5704624164 310 6.000 -19.6309356822 320 10.000 -10.6540608994 400 2.000 -3.9199743595 0.2222631672 410 6.000 -2.6889453187 0.3471600200 420 0.000 -1.0045936352 0.7291710396 500 0.000 -0.9788731981 0.9317359576 E_tot = -6257.6251115061 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -3.9199743590 0.2222631701 no 210 6.000 -2.6889453182 0.3471600231 no 320 0.000 -1.0045936350 0.7291710425 no 200 0.000 -0.9811505108 0.9303904875 no E_tot = -59.6455908700 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.0000005259 -0.0000028875 AE-NL- 210 6.000 -0.0000004371 -0.0000031654 AE-NL- 320 0.000 -0.0000002105 -0.0000028860 AE-NL- 200 0.000 2.2773126809 1.3454700712 AE-NL- total error = 2.2773138544 1.3454790101 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1146.2139626477 200 2.000 -153.4553989772 210 6.000 -139.9638029650 300 2.000 -24.0132014167 310 6.000 -19.0737289716 320 10.000 -10.0969368232 400 2.000 -3.3740778885 0.2248895780 410 6.000 -2.1494670602 0.3545730602 420 0.000 -0.5346209969 0.7868253958 500 1.000 -0.6215102954 0.9491345654 E_tot = -6258.4338425846 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -3.3727264857 0.2249373104 no 210 6.000 -2.1482640869 0.3546435811 no 320 0.000 -0.5338646912 0.7870655747 no 200 1.000 -0.6224221247 0.9481947911 no E_tot = -60.4557625410 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -1.3514028599 -0.0477324826 AE-NL- 210 6.000 -1.2029732830 -0.0705208449 AE-NL- 320 0.000 -0.7563057512 -0.2401789327 AE-NL- 200 1.000 0.9118292889 0.9397742340 AE-NL- total error = 4.2225111829 1.2982064942 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1145.7418405543 200 2.000 -152.9840464633 210 6.000 -139.4924154404 300 2.000 -23.5427423809 310 6.000 -18.6032983502 320 10.000 -9.6265534811 400 2.000 -2.9096480609 0.2261694508 410 6.000 -1.6882117332 0.3582734601 420 0.000 -0.1234668155 0.8376698775 500 2.000 -0.2640045396 0.9609844811 E_tot = -6258.8728429237 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -2.9075024652 0.2262379533 no 210 6.000 -1.6862863279 0.3583764959 no 320 0.000 -0.1223852030 0.8382381243 no 200 2.000 -0.2642771659 0.9603013146 no E_tot = -60.8953175696 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -2.1455957211 -0.0685024591 AE-NL- 210 6.000 -1.9254052544 -0.1030358537 AE-NL- 320 0.000 -1.0816125135 -0.5682467956 AE-NL- 200 2.000 0.2726263373 0.6831665703 AE-NL- total error = 5.4252398263 1.4229516787 ===================================================================== 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 -1.440593 -19.600271 AE-NL- 0 3 -1.995282 -27.147208 AE-NL- 1 2 -1.440593 -19.600271 AE-NL- 1 3 -1.995282 -27.147208 AE-NL- 2 3 -0.554689 -7.546937