########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] La 13 100 2.00 -643.0 # nlm occ eigen(- means auto-generate) 200 2.00 -77.4 210 6.00 -68.4 300 2.00 -10.0 310 6.00 -6.0 320 10.0 -6.4 400 2.00 -6.4 410 6.00 -6.0 420 10.0 -6.0 500 2.00 -2.4 510 6.00 -2.0 520 0.00 -1.0 600 0.00 -1.0 [Pseudo] 4 1.87 1.87 1.88 1.87 opt [Optinfo] 7.47 10 7.07 10 7.07 10 7.47 10 [Relativity] srl # nrl / srl / frl [Configs] 3 # number of valence configurations # 500 2.00 -2.4 # nlm occ eigen(- means auto-generate) 510 6.00 -2.0 520 0.00 -1.0 600 0.00 -1.0 # 500 2.00 -2.4 # nlm occ eigen(- means auto-generate) 510 6.00 -2.0 520 0.50 -1.0 600 1.00 -1.0 # 500 2.00 -2.4 # nlm occ eigen(- means auto-generate) 510 6.00 -2.0 520 1.00 -1.0 600 2.00 -1.0 [KBdesign] 0 # local orbital 1 # number of aug. operators au 0.01 1.585 1.87 # unit(gp or au) left right height(Ry) ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -4.5369981228 0.2395512075 510 6.000 -3.3032196367 0.3918706792 520 0.000 -1.7268367375 0.7225717666 600 0.000 -1.4923992977 0.9102964392 E_tot = -16953.5127752262 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 500 0.0256873760 0.0513747520 0.6989946006 no 510 0.0253369863 0.1520219179 2.0683798107 no 520 0.0066717538 0.0000000000 0.0000000000 yes Tot. error = 0.2033966699 2.7673744113 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -4.5369981225 0.2395331458 no 210 6.000 -3.3032196366 0.3916520734 no 320 0.000 -1.7268367374 0.7225232419 no 200 0.000 -1.4928852636 0.9094597575 no E_tot = -60.3488368991 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -4.5369981228 0.2327895602 510 6.000 -3.3032196367 0.3839033164 520 0.000 -1.7268367375 0.7164120979 600 0.000 -1.4923992977 0.9102168437 E_tot = -16953.5127752262 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -4.5369981225 0.2395331458 no 210 6.000 -3.3032196366 0.3916520734 no 320 0.000 -1.7268367374 0.7225232419 no 200 0.000 -1.4928852636 0.9094597575 no E_tot = -60.3488368991 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.0000002225 -6.7435856386 AE-NL- 210 6.000 -0.0000001755 -7.7487570734 AE-NL- 320 0.000 -0.0000000890 -6.1111439646 AE-NL- 200 0.000 0.4859659021 0.7570861806 AE-NL- total error = 0.4859663891 21.3605728572 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -3.6175135630 0.2402332792 510 6.000 -2.4028957590 0.4013425184 520 0.500 -0.9181931448 0.7725653781 600 1.000 -0.8559786577 0.9338237787 E_tot = -16955.3469507726 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -3.6178346962 0.2468446223 no 210 6.000 -2.4029098820 0.4087874957 no 320 0.500 -0.9182532123 0.7783811400 no 200 1.000 -0.8562001505 0.9333836274 no E_tot = -62.1834117359 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.3211331825 -6.6113430702 AE-NL- 210 6.000 0.0141229532 -7.4449772436 AE-NL- 320 0.500 0.0600674970 -5.8157618386 AE-NL- 200 1.000 0.2214928181 0.4401512247 AE-NL- total error = 0.6168164507 20.3122333771 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -2.8602207254 0.2440232936 510 6.000 -1.6556497396 0.4109409219 520 1.000 -0.2371885745 0.8196357108 600 2.000 -0.2800082745 0.9534483987 E_tot = -16956.1876275875 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -2.8607466458 0.2505491240 no 210 6.000 -1.6556383760 0.4181830937 no 320 1.000 -0.2371734906 0.8247017839 no 200 2.000 -0.2799988378 0.9531953091 no E_tot = -63.0242010570 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.5259203854 -6.5258304002 AE-NL- 210 6.000 -0.0113635888 -7.2421717525 AE-NL- 320 1.000 -0.0150839215 -5.0660730361 AE-NL- 200 2.000 -0.0094366292 0.2530895854 AE-NL- total error = 0.5618045249 19.0871647742 ===================================================================== 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 -0.399290 -5.432625 AE-NL- 0 3 -0.511797 -6.963352 AE-NL- 1 2 -0.399290 -5.432625 AE-NL- 1 3 -0.511797 -6.963352 AE-NL- 2 3 -0.112506 -1.530727