########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Zr # chemical symbol (max. 2 characters) 10 # 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 320 10.00 -1.4 # reference configuration 400 2.00 -0.4 # reference configuration 410 6.00 -0.1 # reference configuration 420 0.00 -1.4 # reference configuration 500 0.00 -0.4 # reference configuration [Pseudo] 4 1.58 1.73 1.79 1.72 opt [Optinfo] 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb [Configs] 3 # number of valence configurations # 400 2.00 -1.4 # reference configuration 410 6.00 -1.4 # reference configuration 420 2.00 -1.4 # reference configuration 500 2.00 -0.4 # reference configuration # 400 2.00 -1.4 # reference configuration 410 6.00 -1.4 # reference configuration 420 1.00 -1.4 # reference configuration 500 1.00 -0.4 # reference configuration # 400 2.00 -1.4 # reference configuration 410 6.00 -1.4 # reference configuration 420 0.00 -1.4 # reference configuration 500 1.00 -0.4 # reference configuration [KBdesign] s # local orbital [0..lmax] 1 # number of boxes au 0.1 1.30 3.87 #start end height ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1281.7548455840 200 2.000 -177.6689024072 210 6.000 -163.2130870874 300 2.000 -31.6198161995 310 6.000 -26.1879921443 320 10.000 -16.2524103063 400 2.000 -6.8530276528 0.1794719651 410 6.000 -5.3397192326 0.1823150420 420 0.000 -3.0192045377 0.4017275994 500 0.000 -2.4044142965 0.8975556611 E_tot = -7067.7082243567 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 400 0.0490537936 0.0981075872 1.3348322103 no 410 0.0247000082 0.1482000490 2.0163802264 no 420 0.0075549604 0.0000000000 0.0000000000 no Tot. error = 0.2463076362 3.3512124368 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -6.8530276522 0.1794719678 no 210 6.000 -5.3397192320 0.1823150451 no 320 0.000 -3.0192045373 0.4017276579 no 200 0.000 -2.4032004802 0.8980290693 no E_tot = -87.3591519210 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1278.5864778516 200 2.000 -174.4751284676 210 6.000 -160.0212138168 300 2.000 -28.4610048237 310 6.000 -23.0289767345 320 10.000 -13.0894448857 400 2.000 -3.8371997440 0.1997946170 410 6.000 -2.3725618451 0.2201661856 420 2.000 -0.3013611745 0.6077803198 500 2.000 -0.3253561104 0.9572056412 E_tot = -7073.4413218830 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -3.8401901897 0.1993054553 no 210 6.000 -2.3741674415 0.2196633821 no 320 2.000 -0.3021308427 0.6062399361 no 200 2.000 -0.3251330633 0.9574248792 no E_tot = -93.0935059481 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 2.9904457019 0.4891617068 AE-NL- 210 6.000 1.6055964465 0.5028035263 AE-NL- 320 2.000 0.7696681591 1.5403836931 AE-NL- 200 2.000 -0.2230471338 -0.2192379716 AE-NL- total error = 5.5887574413 2.7515868977 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1279.9532998680 200 2.000 -175.8529601825 210 6.000 -161.3981071063 300 2.000 -29.8293002393 310 6.000 -24.3973371419 320 10.000 -14.4591346118 400 2.000 -5.1642219843 0.1927667825 410 6.000 -3.6825216050 0.2061118081 420 1.000 -1.5029167409 0.5047421030 500 1.000 -1.2815523951 0.9303795772 E_tot = -7071.7902529540 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -5.1670459221 0.1924223742 no 210 6.000 -3.6843457796 0.2057540568 no 320 1.000 -1.5043297132 0.5035778219 no 200 1.000 -1.2812431654 0.9306984316 no E_tot = -91.4415428591 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 2.8239378097 0.3444083146 AE-NL- 210 6.000 1.8241745415 0.3577512816 AE-NL- 320 1.000 1.4129722480 1.1642810468 AE-NL- 200 1.000 -0.3092297149 -0.3188543881 AE-NL- total error = 6.3703143141 2.1852950310 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1280.9821055835 200 2.000 -176.9017181547 210 6.000 -162.4453886088 300 2.000 -30.8592698916 310 6.000 -25.4274650360 320 10.000 -15.4917708756 400 2.000 -6.1235127619 0.1832034854 410 6.000 -4.6192730302 0.1897051552 420 0.000 -2.3454769730 0.4380046895 500 1.000 -1.9070781751 0.9138652713 E_tot = -7069.8742315889 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -6.1243576385 0.1831463396 no 210 6.000 -4.6199230028 0.1896463695 no 320 0.000 -2.3462880352 0.4376832370 no 200 1.000 -1.9064228512 0.9142519691 no E_tot = -89.5242746012 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.8448766410 0.0571458252 AE-NL- 210 6.000 0.6499726883 0.0587857197 AE-NL- 320 0.000 0.8110622252 0.3214524806 AE-NL- 200 1.000 -0.6553238921 -0.3866978499 AE-NL- total error = 2.9612354466 0.8240818755 ===================================================================== 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 -1.256501 -17.095572 AE-NL- 0 2 -0.362341 -4.929901 AE-NL- 0 3 0.884552 12.034951 AE-NL- 1 2 0.894160 12.165671 AE-NL- 1 3 2.141053 29.130522 AE-NL- 2 3 1.246893 16.964851