########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Pd 11 100 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 -6.0 500 0.10 -6.0 510 0.00 -6.0 420 9.00 -6.0 [Pseudo] 3 2.05 2.21 2.08 opt [Optinfo] 6.90 10 6.90 10 6.90 10 [Relativity] srl # nrl / srl / frl [XC] gga [Configs] 9 # number of valence configurations # 500 0.10 -6.0 510 0.00 -6.0 420 9.00 -6.0 # 500 0.10 -6.0 510 0.00 -6.0 420 9.90 -6.0 # 500 1.00 -6.0 510 0.00 -6.0 420 9.00 -6.0 # 500 2.00 -6.0 510 0.00 -6.0 420 8.00 -6.0 # 500 0.00 -6.0 510 0.00 -6.0 420 10.0 -6.0 # 500 0.10 -6.0 510 0.00 -6.0 420 8.00 -6.0 # 500 1.90 -6.0 510 0.00 -6.0 420 6.00 -6.0 # 500 0.10 -6.0 510 0.00 -6.0 420 7.00 -6.0 # 500 0.10 -6.0 510 0.00 -6.0 420 6.00 -6.0 [KBDesign] s 1 au 0.01 1.90 -2.52 ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.100 -0.7581360768 0.8161717139 510 0.000 -0.4158319669 0.9086662131 420 9.000 -1.0123043975 0.1676934852 E_tot = -10085.1326892899 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 500 0.0176524552 0.0017652455 0.0240175775 no 510 0.0061665044 0.0000000000 0.0000000000 yes 420 0.0132732039 0.1194588351 1.6253330186 yes Tot. error = 0.1212240806 1.6493505961 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -0.7581360760 0.8161517226 no 210 0.000 -0.4158319665 0.9086793550 no 320 9.000 -1.0123043940 0.1678909440 no E_tot = -56.2879627235 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.100 -0.7581360768 0.8067158823 510 0.000 -0.4158319669 0.9081832768 420 9.000 -1.0123043975 0.1626886647 E_tot = -10085.1326892899 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -0.7581360760 0.8161517226 no 210 0.000 -0.4158319665 0.9086793550 no 320 9.000 -1.0123043940 0.1678909440 no E_tot = -56.2879627235 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 -0.0000008537 -9.4358402288 AE-NL- 210 0.000 -0.0000003991 -0.4960782168 AE-NL- 320 9.000 -0.0000034499 -5.2022792089 AE-NL- total error = 0.0000047026 15.1341976545 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.100 -0.2506562181 0.8687967635 510 0.000 -0.0270960519 0.9728726078 420 9.900 -0.3161487680 0.2093521043 E_tot = -10085.7188673797 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -0.2534164448 0.8762796190 no 210 0.000 -0.0278351369 0.9734979973 no 320 9.900 -0.3186388648 0.2157931797 no E_tot = -56.8753373896 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 2.7602266817 -7.4828555121 AE-NL- 210 0.000 0.7390850434 -0.6253894199 AE-NL- 320 9.900 2.4900967944 -6.4410753530 AE-NL- total error = 5.9894085195 14.5493202850 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 1.000 -0.3192749495 0.8455574516 510 0.000 -0.0584238961 0.9577248944 420 9.000 -0.4925917376 0.1766602182 E_tot = -10085.6129946500 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -0.3206946239 0.8540732208 no 210 0.000 -0.0588877830 0.9586709984 no 320 9.000 -0.4954215921 0.1818057169 no E_tot = -56.7690758198 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.000 1.4196744079 -8.5157692670 AE-NL- 210 0.000 0.4638868895 -0.9461040216 AE-NL- 320 9.000 2.8298544498 -5.1454987479 AE-NL- total error = 4.7134157471 14.6073720365 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -0.3990100653 0.8168032864 510 0.000 -0.0939700789 0.9356453691 420 8.000 -0.7138459761 0.1456883550 E_tot = -10085.3706445279 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.3991043902 0.8255837324 no 210 0.000 -0.0939485736 0.9360907524 no 320 8.000 -0.7193769917 0.1492779155 no E_tot = -56.5234454908 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.0943249688 -8.7804459373 AE-NL- 210 0.000 -0.0215053462 -0.4453833420 AE-NL- 320 8.000 5.5310155189 -3.5895605320 AE-NL- total error = 5.6468458339 12.8153898113 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.000 -0.2433130568 0.8710529950 510 0.000 -0.0231116588 0.9740944629 420 10.000 -0.2982292014 0.2132518034 E_tot = -10085.7248841676 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.000 -0.2462381691 0.8784033879 no 210 0.000 -0.0238884042 0.9746664200 no 320 10.000 -0.3007988940 0.2198129478 no E_tot = -56.8813235036 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.000 2.9251122550 -7.3503929706 AE-NL- 210 0.000 0.7767453882 -0.5719570787 AE-NL- 320 10.000 2.5696926048 -6.5611443908 AE-NL- total error = 6.2715502480 14.4834944402 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.100 -1.4272065012 0.7381398674 510 0.000 -0.9827485464 0.8341986032 420 8.000 -1.9370688663 0.1219595159 E_tot = -10083.6692264104 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -1.4215765919 0.7453461901 no 210 0.000 -0.9796131115 0.8258015717 no 320 8.000 -1.9351423228 0.1252498331 no E_tot = -54.8257529535 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 -5.6299092825 -7.2063226639 AE-NL- 210 0.000 -3.1354349241 8.3970315067 AE-NL- 320 8.000 -1.9265434531 -3.2903172513 AE-NL- total error = 10.6918876597 18.8936714219 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 1.900 -1.7983325556 0.6735512139 510 0.000 -1.2783935304 0.7682367991 420 6.000 -2.6645234643 0.0832907168 E_tot = -10081.9788571962 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.900 -1.7917561347 0.6718634560 no 210 0.000 -1.2803196466 0.7366790304 no 320 6.000 -2.6643379005 0.0853197873 no E_tot = -53.1231493420 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.900 -6.5764209299 1.6877578267 AE-NL- 210 0.000 1.9261161740 31.5577686875 AE-NL- 320 6.000 -0.1855638024 -2.0290705786 AE-NL- total error = 8.6881009062 35.2745970929 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.100 -2.1804219236 0.6699492768 510 0.000 -1.6462783760 0.7566305961 420 7.000 -2.9812746390 0.0909360536 E_tot = -10081.2189271863 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -2.1710971359 0.6686743106 no 210 0.000 -1.6459902309 0.7253023757 no 320 7.000 -2.9808674861 0.0926062211 no E_tot = -52.3769180382 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 -9.3247877700 1.2749662044 AE-NL- 210 0.000 -0.2881451057 31.3282204352 AE-NL- 320 7.000 -0.4071529429 -1.6701674869 AE-NL- total error = 10.0200858187 34.2733541264 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.100 -3.0036215760 0.6030711254 510 0.000 -2.3877896198 0.6776260302 420 6.000 -4.1229652339 0.0675361340 E_tot = -10077.6742896175 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -2.9976571057 0.5862183440 no 210 0.000 -2.4074407021 0.6080902412 no 320 6.000 -4.1255501494 0.0682643448 no E_tot = -48.8311334653 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 -5.9644702840 16.8527813537 AE-NL- 210 0.000 19.6510823545 69.5357889815 AE-NL- 320 6.000 2.5849155106 -0.7282108040 AE-NL- total error = 28.2004681490 87.1167811391 ===================================================================== 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 -1.196576 -16.280258 AE-NL- 0 3 -0.807736 -10.989817 AE-NL- 0 4 2.472471 33.639695 AE-NL- 0 5 -1.165902 -15.862920 AE-NL- 0 6 -1.253110 -17.049433 AE-NL- 0 7 10.981288 149.408107 AE-NL- 0 8 -2.717418 -36.972378 AE-NL- 0 9 -1.570414 -21.366584 AE-NL- 1 2 -1.196576 -16.280258 AE-NL- 1 3 -0.807736 -10.989817 AE-NL- 1 4 2.472471 33.639695 AE-NL- 1 5 -1.165902 -15.862920 AE-NL- 1 6 -1.253110 -17.049433 AE-NL- 1 7 10.981288 149.408107 AE-NL- 1 8 -2.717418 -36.972378 AE-NL- 1 9 -1.570414 -21.366584 AE-NL- 2 3 0.388840 5.290441 AE-NL- 2 4 3.669047 49.919954 AE-NL- 2 5 0.030674 0.417339 AE-NL- 2 6 -0.056533 -0.769175 AE-NL- 2 7 12.177864 165.688365 AE-NL- 2 8 -1.520842 -20.692120 AE-NL- 2 9 -0.373838 -5.086326 AE-NL- 3 4 3.280207 44.629512 AE-NL- 3 5 -0.358166 -4.873103 AE-NL- 3 6 -0.445373 -6.059616 AE-NL- 3 7 11.789024 160.397924 AE-NL- 3 8 -1.909682 -25.982561 AE-NL- 3 9 -0.762678 -10.376767 AE-NL- 4 5 -3.638373 -49.502615 AE-NL- 4 6 -3.725580 -50.689129 AE-NL- 4 7 8.508817 115.768412 AE-NL- 4 8 -5.189889 -70.612074 AE-NL- 4 9 -4.042885 -55.006279 AE-NL- 5 6 -0.087207 -1.186514 AE-NL- 5 7 12.147190 165.271027 AE-NL- 5 8 -1.551516 -21.109459 AE-NL- 5 9 -0.404512 -5.503664 AE-NL- 6 7 12.234397 166.457540 AE-NL- 6 8 -1.464309 -19.922945 AE-NL- 6 9 -0.317305 -4.317151 AE-NL- 7 8 -13.698706 -186.380485 AE-NL- 7 9 -12.551702 -170.774691 AE-NL- 8 9 1.147004 15.605794