########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Nb # element 10 # norb: number of orbitals # reference configuration 100 2.00 -135.0 200 2.00 -19.4 210 6.00 -19.4 300 2.00 -13.0 310 6.00 -6.0 320 10.00 -6.0 400 2.00 -6.0 410 6.00 -0.1 # reference configuration 420 0.00 -1.4 # reference configuration 500 0.00 -0.1 # reference configuration [Pseudo] 4 1.75 1.75 1.75 1.75 opt [Optinfo] 7.070 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.070 10 7.070 10 7.070 10 [Configs] 4 # 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 1.00 -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 1.00 -0.4 # test configuration 500 2.00 -0.4 # test configuration # 400 2.00 -1.4 # test configuration 410 6.00 -0.4 # test configuration 420 3.00 -0.4 # test configuration 500 2.00 -0.4 # test configuration [KBdesign] s # local orbital 1 # number of aug. operators au 0.01 1.485 2.05 # unit(gp or au) left right height(Ry) ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1352.2832430342 200 2.000 -190.2963058066 210 6.000 -175.3552044997 300 2.000 -35.5285986700 310 6.000 -29.8476382541 320 10.000 -19.4310622251 400 2.000 -8.5408227832 0.0757547199 410 6.000 -6.8870801519 0.1255275217 420 0.000 -4.2709387890 0.3093599787 500 0.000 -3.2678120170 0.8632165716 E_tot = -7492.4425989508 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 400 0.0148948032 0.0297896064 0.4053114263 no 410 0.0171040949 0.1026245694 1.3962893667 no 420 0.0120065828 0.0000000000 0.0000000000 no Tot. error = 0.1324141758 1.8016007930 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -8.5408227822 0.0757547475 no 210 6.000 -6.8870801511 0.1255275602 no 320 0.000 -4.2709387884 0.3093600402 no 200 0.000 -3.2705371777 0.8589060120 no E_tot = -102.9836795915 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1352.2832430342 200 2.000 -190.2963058066 210 6.000 -175.3552044997 300 2.000 -35.5285986700 310 6.000 -29.8476382541 320 10.000 -19.4310622251 400 2.000 -8.5408227832 0.0757547199 410 6.000 -6.8870801519 0.1255275217 420 0.000 -4.2709387890 0.3093599787 500 0.000 -3.2678120170 0.8632165716 E_tot = -7492.4425989508 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -8.5408227822 0.0757547475 no 210 6.000 -6.8870801511 0.1255275602 no 320 0.000 -4.2709387884 0.3093600402 no 200 0.000 -3.2705371777 0.8589060120 no E_tot = -102.9836795915 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.0000009840 -0.0000276285 AE-NL- 210 6.000 -0.0000008789 -0.0000384717 AE-NL- 320 0.000 -0.0000006097 -0.0000614662 AE-NL- 200 0.000 2.7251607201 4.3105596505 AE-NL- total error = 2.7251631927 4.3106872169 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1350.2165874414 200 2.000 -188.2152360393 210 6.000 -173.2746426588 300 2.000 -33.4870117913 310 6.000 -27.8056697755 320 10.000 -17.3849505082 400 2.000 -6.6432826729 0.0859517754 410 6.000 -5.0243402414 0.1462994366 420 1.000 -2.5393168100 0.3911563200 500 1.000 -1.9962358565 0.9042716142 E_tot = -7498.4623485180 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -6.6437771733 0.0858157702 no 210 6.000 -5.0243321375 0.1459348941 no 320 1.000 -2.5408036707 0.3891778121 no 200 1.000 -1.9958344933 0.9024846369 no E_tot = -109.0051221800 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.4945003037 0.1360052548 AE-NL- 210 6.000 -0.0081038952 0.3645425156 AE-NL- 320 1.000 1.4868606465 1.9785079930 AE-NL- 200 1.000 -0.4013632128 1.7869773496 AE-NL- total error = 2.3908280583 4.2660331130 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1349.4916136609 200 2.000 -187.4960043095 210 6.000 -172.5548861165 300 2.000 -32.7721081846 310 6.000 -27.0907574783 320 10.000 -16.6700104619 400 2.000 -5.9486112775 0.0875411356 410 6.000 -4.3347813726 0.1500435791 420 1.000 -1.8781829963 0.4138607625 500 2.000 -1.4519705239 0.9169985013 E_tot = -7500.1847447376 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -5.9478019839 0.0874581045 no 210 6.000 -4.3337377808 0.1497357104 no 320 1.000 -1.8793405231 0.4117361569 no 200 2.000 -1.4512068822 0.9156954364 no E_tot = -110.7268987690 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.8092936051 0.0830310696 AE-NL- 210 6.000 -1.0435917601 0.3078686185 AE-NL- 320 1.000 1.1575267747 2.1246056006 AE-NL- 200 2.000 -0.7636417075 1.3030649557 AE-NL- total error = 3.7740538474 3.8185702444 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1347.7258983419 200 2.000 -185.6956151787 210 6.000 -170.7571617619 300 2.000 -30.9962584000 310 6.000 -25.3146012629 320 10.000 -14.8897782355 400 2.000 -4.2648127582 0.0971406985 410 6.000 -2.6826321440 0.1709998823 420 3.000 -0.3819492762 0.5397174296 500 2.000 -0.3425752266 0.9539920684 E_tot = -7502.3584163179 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -4.2655286560 0.0968112870 no 210 6.000 -2.6819082739 0.1702209680 no 320 3.000 -0.3820605530 0.5363550366 no 200 2.000 -0.3418774482 0.9537712695 no E_tot = -112.9023398525 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.7158977658 0.3294114725 AE-NL- 210 6.000 -0.7238700963 0.7789143746 AE-NL- 320 3.000 0.1112767289 3.3623930098 AE-NL- 200 2.000 -0.6977784070 0.2207988308 AE-NL- total error = 2.2488229980 4.6915176878 ===================================================================== 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 -1.693021 -23.034739 AE-NL- 0 3 -1.073391 -14.604231 AE-NL- 0 4 -2.842894 -38.679560 AE-NL- 1 2 -1.693021 -23.034739 AE-NL- 1 3 -1.073391 -14.604231 AE-NL- 1 4 -2.842894 -38.679560 AE-NL- 2 3 0.619631 8.430508 AE-NL- 2 4 -1.149873 -15.644821 AE-NL- 3 4 -1.769503 -24.075329