########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] La 15 # norb: number of orbitals 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 -1.0 430 0.00 -1.9 600 0.00 -1.0 610 0.00 -1.0 [Pseudo] 6 1.82 1.89 1.89 2.05 1.93 1.97 opt [Optinfo] 7.07 10 7.07 10 7.07 10 7.07 10 7.07 10 7.07 10 [XC] gga [Configs] 4 # number of valence configurations # 500 2.00 -2.4 510 6.00 -2.0 520 0.00 -1.0 430 0.00 -1.9 600 0.00 -1.0 610 0.00 -1.0 # 500 2.00 -2.4 510 6.00 -2.0 520 1.00 -1.0 430 0.00 -1.9 600 1.00 -1.0 610 0.00 -1.0 # 500 2.00 -2.4 510 6.00 -2.0 520 0.00 -1.0 430 0.00 -1.9 600 1.00 -1.0 610 0.00 -1.0 # 500 2.00 -2.4 510 6.00 -2.0 520 1.00 -1.0 430 0.00 -1.9 600 2.00 -1.0 610 0.00 -1.0 [Relativity] srl # nrl / srl / frl [KBdesign] 0 # local orbital 1 # number of aug. operators au 0.01 1.59 1.32 ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -4.5231739620 0.2687232730 510 6.000 -3.2901764991 0.3759026523 520 0.000 -1.7165278035 0.7108171805 430 0.000 -2.0161917823 0.0767013843 600 0.000 -1.4918398457 0.9137101659 610 0.000 -1.1663732049 0.9133780382 E_tot = -16975.2301010138 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 500 0.0008076621 0.0016153242 0.0219777776 no 510 0.0238688529 0.1432131175 1.9485290337 no 520 0.0082580456 0.0000000000 0.0000000000 yes 430 1.2226732142 0.0000000000 0.0000000000 yes Tot. error = 0.1448284416 1.9705068113 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -4.5231739618 0.2686622120 no 210 6.000 -3.2901764989 0.3756980858 no 320 0.000 -1.7165278034 0.7107838248 no 430 0.000 -2.0161917820 0.0769756406 no 200 0.000 -1.4938088828 0.9121122750 no 310 0.000 -1.1670277052 0.9123025064 no E_tot = -60.2547324513 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -4.5231739620 0.2643682458 510 6.000 -3.2901764991 0.3840030926 520 0.000 -1.7165278035 0.7171848757 430 0.000 -2.0161917823 0.0763349889 600 0.000 -1.4918398457 0.9135093900 610 0.000 -1.1663732049 0.9133231944 E_tot = -16975.2301010138 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -4.5231739618 0.2686622120 no 210 6.000 -3.2901764989 0.3756980858 no 320 0.000 -1.7165278034 0.7107838248 no 430 0.000 -2.0161917820 0.0769756406 no 200 0.000 -1.4938088828 0.9121122750 no 310 0.000 -1.1670277052 0.9123025064 no E_tot = -60.2547324513 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.0000002364 -4.2939662581 AE-NL- 210 6.000 -0.0000001915 8.3050067514 AE-NL- 320 0.000 -0.0000001038 6.4010509268 AE-NL- 430 0.000 -0.0000002987 -0.6406517044 AE-NL- 200 0.000 1.9690371332 1.3971149559 AE-NL- 310 0.000 0.6545002871 1.0206879556 AE-NL- total error = 2.6235382506 22.0584785522 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -3.2804068786 0.2756736755 510 6.000 -2.0752594854 0.4087239828 520 1.000 -0.6260274076 0.7927129182 430 0.000 -0.7568435030 0.0965489066 600 1.000 -0.6124265893 0.9434403353 610 0.000 -0.3972448718 0.9526216496 E_tot = -16977.4225667694 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -3.2803593102 0.2796958741 no 210 6.000 -2.0745508653 0.4003366380 no 320 1.000 -0.6254758151 0.7879900025 no 430 0.000 -0.7622144608 0.0955377168 no 200 1.000 -0.6132359194 0.9426324562 no 310 0.000 -0.3972118094 0.9522572346 no E_tot = -62.4481957335 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.0475684070 -4.0221986253 AE-NL- 210 6.000 -0.7086201265 8.3873448271 AE-NL- 320 1.000 -0.5515925750 4.7229156900 AE-NL- 430 0.000 5.3709577487 1.0111898416 AE-NL- 200 1.000 0.8093300699 0.8078791298 AE-NL- 310 0.000 -0.0330624982 0.3644149416 AE-NL- total error = 7.5211314253 19.3159430553 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -3.9553829764 0.2679230210 510 6.000 -2.7313897844 0.3924988627 520 0.000 -1.2026060357 0.7458406436 430 0.000 -1.4413161118 0.0826681110 600 1.000 -1.0748309682 0.9278500055 610 0.000 -0.8012068701 0.9324311860 E_tot = -16976.5154452772 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -3.9543753554 0.2722261402 no 210 6.000 -2.7304861449 0.3842744173 no 320 0.000 -1.2022116858 0.7400915379 no 430 0.000 -1.4441718455 0.0826780395 no 200 1.000 -1.0760502793 0.9267416198 no 310 0.000 -0.8014056537 0.9317645670 no E_tot = -61.5415997290 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -1.0076209652 -4.3031191813 AE-NL- 210 6.000 -0.9036394820 8.2244454111 AE-NL- 320 0.000 -0.3943498771 5.7491056987 AE-NL- 430 0.000 2.8557337139 -0.0099285348 AE-NL- 200 1.000 1.2193110625 1.1083856836 AE-NL- 310 0.000 0.1987836486 0.6666189704 AE-NL- total error = 6.5794387494 20.0616034799 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -2.8531847761 0.2759563275 510 6.000 -1.6493525551 0.4106516183 520 1.000 -0.2280642063 0.8179725485 430 0.000 -0.3293715711 0.1002681276 600 2.000 -0.2700305317 0.9552831613 610 0.000 -0.0997969530 0.9696595542 E_tot = -16977.8606026664 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -2.8524533608 0.2800141816 no 210 6.000 -1.6480770520 0.4023110947 no 320 1.000 -0.2272293595 0.8139083001 no 430 0.000 -0.3352373690 0.0989146645 no 200 2.000 -0.2703196431 0.9546633232 no 310 0.000 -0.0995006844 0.9694870317 no E_tot = -62.8866842933 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.7314152901 -4.0578540930 AE-NL- 210 6.000 -1.2755030495 8.3405236549 AE-NL- 320 1.000 -0.8348468175 4.0642484219 AE-NL- 430 0.000 5.8657978688 1.3534631507 AE-NL- 200 2.000 0.2891114545 0.6198381269 AE-NL- 310 0.000 -0.2962686427 0.1725225186 AE-NL- total error = 9.2929431230 18.6084499660 ===================================================================== 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 -0.997527 -13.572047 AE-NL- 0 3 -1.523014 -20.721675 AE-NL- 0 4 -1.450189 -19.730842 AE-NL- 1 2 -0.997527 -13.572047 AE-NL- 1 3 -1.523014 -20.721675 AE-NL- 1 4 -1.450189 -19.730842 AE-NL- 2 3 -0.525488 -7.149628 AE-NL- 2 4 -0.452663 -6.158795 AE-NL- 3 4 0.072825 0.990833