########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Sc # element 7 # 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 0.00 -6.0 400 0.00 -6.0 [Pseudo] 4 1.75 1.75 1.79 1.73 opt [Optinfo] 7.070 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.070 10 7.070 10 7.070 10 [Configs] 3 # number of valence configurations # 300 2.00 -1.4 # test configuration 310 6.00 -0.4 # test configuration 320 0.00 -0.4 # test configuration 400 0.00 -0.4 # test configuration # 300 2.00 -1.4 # test configuration 310 6.00 -0.4 # test configuration 320 0.50 -0.4 # test configuration 400 1.00 -0.4 # test configuration # 300 2.00 -1.4 # test configuration 310 6.00 -0.4 # test configuration 320 1.00 -0.4 # test configuration 400 2.00 -0.4 # test configuration [KBdesign] s # local orbital 1 # number of aug. operators au 0.01 1.725 0.75 # unit(gp or au) left right height(Ry) ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -322.7719664721 200 2.000 -36.8643649090 210 6.000 -30.9269386890 300 2.000 -6.2875911550 0.0599267356 310 6.000 -4.7480190926 0.0980486795 320 0.000 -2.4039710546 0.2165376465 400 0.000 -1.8095591618 0.8955112682 E_tot = -1514.0204413840 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 300 0.0173092978 0.0346185956 0.4710136883 no 310 0.0095540578 0.0573243470 0.7799436004 no 320 0.3781176190 0.0000000000 0.0000000000 no Tot. error = 0.0919429426 1.2509572887 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -6.2875911545 0.0599267500 no 210 6.000 -4.7480190921 0.0980486996 no 320 0.000 -2.4039710542 0.2165376433 no 200 0.000 -1.8090938161 0.8864277223 no E_tot = -89.7157346354 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -322.7719664721 200 2.000 -36.8643649090 210 6.000 -30.9269386890 300 2.000 -6.2875911550 0.0599267356 310 6.000 -4.7480190926 0.0980486795 320 0.000 -2.4039710546 0.2165376465 400 0.000 -1.8095591618 0.8955112682 E_tot = -1514.0204413840 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -6.2875911545 0.0599267500 no 210 6.000 -4.7480190921 0.0980486996 no 320 0.000 -2.4039710542 0.2165376433 no 200 0.000 -1.8090938161 0.8864277223 no E_tot = -89.7157346354 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.0000005369 -0.0000144000 AE-NL- 210 6.000 -0.0000004769 -0.0000200496 AE-NL- 320 0.000 -0.0000003429 0.0000032652 AE-NL- 200 0.000 -0.4653457493 9.0835458775 AE-NL- total error = 0.4653471060 9.0835835922 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -321.4140922806 200 2.000 -35.4795760141 210 6.000 -29.5446042724 300 2.000 -4.9965584255 0.0665079058 310 6.000 -3.4751815326 0.1125157008 320 0.500 -1.2052492415 0.3062062351 400 1.000 -1.0170015344 0.9322361500 E_tot = -1516.3334313999 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -4.9965105622 0.0663507833 no 210 6.000 -3.4759316966 0.1118138962 no 320 0.500 -1.2106327771 0.2994813182 no 200 1.000 -1.0131907304 0.9289749039 no E_tot = -92.0273168352 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.0478632583 0.1571224777 AE-NL- 210 6.000 0.7501640573 0.7018046197 AE-NL- 320 0.500 5.3835356275 6.7249168910 AE-NL- 200 1.000 -3.8108040165 3.2612461708 AE-NL- total error = 9.9923669596 10.8450901592 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -320.3699639589 200 2.000 -34.4132376553 210 6.000 -28.4804604340 300 2.000 -3.9758787639 0.0704627763 310 6.000 -2.4655413166 0.1217151130 320 1.000 -0.2618767356 0.4127837198 400 2.000 -0.3134952260 0.9572513587 E_tot = -1517.3384084771 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -3.9755956428 0.0702167607 no 210 6.000 -2.4661169914 0.1206211119 no 320 1.000 -0.2673443495 0.4002355327 no 200 2.000 -0.3110110405 0.9562991582 no E_tot = -93.0318860552 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.2831210540 0.2460156050 AE-NL- 210 6.000 0.5756748137 1.0940011252 AE-NL- 320 1.000 5.4676139167 12.5481871238 AE-NL- 200 2.000 -2.4841855114 0.9522004617 AE-NL- total error = 8.8105952959 14.8404043156 ===================================================================== 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 1.407816 19.154323 AE-NL- 0 3 1.815673 24.703506 AE-NL- 1 2 1.407816 19.154323 AE-NL- 1 3 1.815673 24.703506 AE-NL- 2 3 0.407857 5.549183