########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Ag 11 100 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 500 0.00 -0.1 # reference configuration 510 0.00 -0.1 420 10.0 -1.4 # reference configuration [Pseudo] 3 2.15 2.25 2.15 opt [XC] lda [Relativity] srl # nrl / srl / frl [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 [Configs] 3 # number of valence configurations # 500 0.00 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 10.0 -0.4 # test configuration # 500 0.50 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 9.50 -0.4 # test configuration # 500 1.00 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 10.00 -0.4 # test configuration [KBdesign] 0 # local orbital 1 # number of aug. operators au 0 1.80 -2.18 # unit(gp or au) left right height(Ry) ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.000 -0.8520881450 0.7295085536 510 0.000 -0.4717306911 0.8709884460 420 10.000 -1.1707815602 0.1187500436 E_tot = -10610.3267044699 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 500 0.0033677527 0.0000000000 0.0000000000 no 510 0.0088914680 0.0000000000 0.0000000000 no 420 0.0081480340 0.0814803398 1.1086052076 yes Tot. error = 0.0814803398 1.1086052076 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.000 -0.8520881441 0.7295044360 no 210 0.000 -0.4717306907 0.8709873601 no 320 10.000 -1.1707815567 0.1189530091 no E_tot = -71.7823104339 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.000 -0.8520881450 0.7296378380 510 0.000 -0.4717306911 0.8663022975 420 10.000 -1.1707815602 0.1187825552 E_tot = -10610.3267044699 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.000 -0.8520881441 0.7295044360 no 210 0.000 -0.4717306907 0.8709873601 no 320 10.000 -1.1707815567 0.1189530091 no E_tot = -71.7823104339 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.000 -0.0000008969 0.1334020329 AE-NL- 210 0.000 -0.0000004688 -4.6850626155 AE-NL- 320 10.000 -0.0000034745 -0.1704539166 AE-NL- total error = 0.0000048401 4.9889185649 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.500 -0.9095607551 0.7167412022 510 0.000 -0.5158927751 0.8557983972 420 9.500 -1.2995652884 0.1074283390 E_tot = -10610.1498714778 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.500 -0.9086933969 0.7162888187 no 210 0.000 -0.5149075793 0.8603416567 no 320 9.500 -1.3027657230 0.1073460819 no E_tot = -71.6044810715 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.500 -0.8673582169 0.4523835409 AE-NL- 210 0.000 -0.9851957921 -4.5432595430 AE-NL- 320 9.500 3.2004346119 0.0822570647 AE-NL- total error = 5.0529886209 5.0779001487 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 1.000 -0.3456128902 0.7896813396 510 0.000 -0.0626146975 0.9396161065 420 10.000 -0.5647747526 0.1323636220 E_tot = -10610.9204877716 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -0.3457121291 0.7903244979 no 210 0.000 -0.0625639008 0.9429861501 no 320 10.000 -0.5665739389 0.1322638160 no E_tot = -72.3761793634 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.000 0.0992389568 -0.6431582475 AE-NL- 210 0.000 -0.0507967502 -3.3700435621 AE-NL- 320 10.000 1.7991863399 0.0998059473 AE-NL- total error = 1.9492220469 4.1130077569 ===================================================================== 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 0.996370 13.556317 AE-NL- 0 3 -0.085628 -1.165025 AE-NL- 1 2 0.996370 13.556317 AE-NL- 1 3 -0.085628 -1.165025 AE-NL- 2 3 -1.081998 -14.721342