########################################################## # Opium Report File # ########################################################## Opium version: 2.0.4 ### copy of the parameter file ####################### [Atom] Pb 15 100 2.00 - 200 2.00 - 210 6.00 - 300 2.00 - 310 6.00 - 320 10.0 - 400 2.00 - 410 6.00 - 500 2.00 - 510 6.00 - 420 10.0 - 430 14.0 - 600 2.00 - 610 0.00 - 520 10.0 - [Pseudo] 3 1.70 1.80 1.72 opt [Optinfo] 6.15 10 5.30 10 7.07 10 [XC] gga # lda(PZ) or gga(PBE) [Relativity] srl # nrl / srl / frl [Configs] 6 # number of valence configurations # 600 2.00 -1.0 # nlm occ eigen(- means auto-generate) 610 0.00 -1.0 520 8.00 -1.0 # 600 2.00 -1.0 # nlm occ eigen(- means auto-generate) 610 0.00 -1.0 520 9.00 -1.0 # 600 2.00 -1.0 # nlm occ eigen(- means auto-generate) 610 0.00 -1.0 520 10.00 -1.0 # 600 2.00 -1.0 # nlm occ eigen(- means auto-generate) 610 0.50 -1.0 520 10.00 -1.0 # 600 2.00 -1.0 610 1.00 -1.0 520 10.00 -1.0 # 600 2.00 -1.0 610 2.00 -1.0 520 10.00 -1.0 ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -2.0122185926 0.7591103417 610 0.000 -1.2733446719 0.8796805811 520 10.000 -2.7827348987 0.1782636940 E_tot = -41794.0549464628 Ry ### PS report ######################################## ====================Optimized pseudopotential method==================== Pseudopotential convergence error Orbital [mRy/e] [meV/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 600 0.122498 1.666677 0.244997 3.333354 no 610 1.781375 24.236856 0.000000 0.000000 yes 520 0.164682 2.240618 1.646823 22.406183 yes Tot. error = 1.891820 25.739538 610 SHOULD NOT be used as the local potential 520 SHOULD NOT be used as the local potential ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -2.0122185920 0.7590499274 no 210 0.000 -1.2733446716 0.8796209273 no 320 10.000 -2.7827348966 0.1783432973 no ========== No ghosts in potential!!========== E_tot = -117.7316990702 Ry ### KE report ######################################## ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -3.7802608353 0.6810501968 610 0.000 -2.8154124585 0.7937170291 520 8.000 -5.0422909983 0.1318992573 E_tot = -41786.2769103144 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -3.7793161538 0.6633699054 no 210 0.000 -2.8180749766 0.7731316330 no 320 8.000 -5.0658302571 0.1336846987 no E_tot = -109.9288121891 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.9446815386 17.6802914459 AE-NL- 210 0.000 2.6625180519 20.5853961592 AE-NL- 320 8.000 23.5392587491 -1.7854414162 AE-NL- total error = 27.1464583396 40.0511290214 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -2.8676357227 0.7222232340 610 0.000 -2.0116659849 0.8370561430 520 9.000 -3.8772939344 0.1531868266 E_tot = -41790.7312465721 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -2.8663385002 0.7120336839 no 210 0.000 -2.0112716040 0.8288395389 no 320 9.000 -3.8900789415 0.1543507643 no E_tot = -114.4016054398 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -1.2972224895 10.1895501905 AE-NL- 210 0.000 -0.3943809713 8.2166040784 AE-NL- 320 9.000 12.7850071263 -1.1639377043 AE-NL- total error = 14.4766105871 19.5700919732 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -2.0122185926 0.7638009488 610 0.000 -1.2733446719 0.8795184021 520 10.000 -2.7827348987 0.1773780156 E_tot = -41794.0549464628 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -2.0122185920 0.7590499274 no 210 0.000 -1.2733446716 0.8796209273 no 320 10.000 -2.7827348966 0.1783432973 no E_tot = -117.7316990702 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.0000005713 4.7510214141 AE-NL- 210 0.000 -0.0000002499 -0.1025252817 AE-NL- 320 10.000 -0.0000021227 -0.9652816368 AE-NL- total error = 0.0000029438 5.8188283327 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -1.7022993328 0.7728913210 610 0.500 -0.9962990100 0.8912055621 520 10.000 -2.4411976412 0.1801768606 E_tot = -41794.6218676248 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.7021705510 0.7687047940 no 210 0.500 -0.9956803280 0.8923869609 no 320 10.000 -2.4419076823 0.1809520501 no E_tot = -118.2984299526 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.1287818152 4.1865270163 AE-NL- 210 0.500 -0.6186819880 -1.1813987633 AE-NL- 320 10.000 0.7100411181 -0.7751895061 AE-NL- total error = 1.4575049214 6.1431152857 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -1.4075282393 0.7812343529 610 1.000 -0.7334336355 0.9023653808 520 10.000 -2.1196584288 0.1824609840 E_tot = -41795.0536600153 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.4071164175 0.7774900701 no 210 1.000 -0.7321090238 0.9043848327 no 320 10.000 -2.1209968024 0.1830479598 no E_tot = -118.7297134094 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.4118217439 3.7442827988 AE-NL- 210 1.000 -1.3246117204 -2.0194518388 AE-NL- 320 10.000 1.3383736007 -0.5869757962 AE-NL- total error = 3.0748070650 6.3507104338 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -0.8785458166 0.7946336437 610 2.000 -0.2646793429 0.9238871137 520 10.000 -1.5535742384 0.1853480366 E_tot = -41795.5453946725 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.8765277051 0.7914637198 no 210 2.000 -0.2609112709 0.9270049167 no 320 10.000 -1.5549725234 0.1856190041 no E_tot = -119.2190213275 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -2.0181114805 3.1699238346 AE-NL- 210 2.000 -3.7680720191 -3.1178029959 AE-NL- 320 10.000 1.3982850767 -0.2709674898 AE-NL- total error = 7.1844685763 6.5586943204 ===================================================================== Comparison of total energy differences. DD_ij = (E_i - E_j)_AE - (E_i-E_j)_NL AE-NL- i j DD[mRy] DD[meV] AE-NL- ------------------------------------------ AE-NL- 0 1 24.850733 338.111614 AE-NL- 0 2 6.393740 86.991304 AE-NL- 0 3 -0.000000 -0.000000 AE-NL- 0 4 0.190280 2.588887 AE-NL- 0 5 0.699213 9.513286 AE-NL- 0 6 3.125952 42.530771 AE-NL- 1 2 -18.456993 -251.120310 AE-NL- 1 3 -24.850733 -338.111615 AE-NL- 1 4 -24.660453 -335.522727 AE-NL- 1 5 -24.151519 -328.598328 AE-NL- 1 6 -21.724780 -295.580843 AE-NL- 2 3 -6.393740 -86.991305 AE-NL- 2 4 -6.203460 -84.402418 AE-NL- 2 5 -5.694526 -77.478019 AE-NL- 2 6 -3.267787 -44.460533 AE-NL- 3 4 0.190280 2.588887 AE-NL- 3 5 0.699213 9.513286 AE-NL- 3 6 3.125952 42.530772 AE-NL- 4 5 0.508934 6.924399 AE-NL- 4 6 2.935673 39.941884 AE-NL- 5 6 2.426739 33.017486