########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Pt #chemical symbol (max. 2 characters) 15 # norb: number of orbitals # reference configuration 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 2.00 -2.4 510 6.00 -2.0 420 10.0 -6.0 430 14.0 -6.4 600 1.50 -1.0 610 0.00 -1.0 520 8.00 -1.0 [Pseudo] 3 2.06 2.20 2.09 opt [Optinfo] 7.07 10 # rc[a.u.] qc[sqrt(Ry)] Nb 7.07 10 7.07 10 [XC] gga [Configs] 9 # 600 1.00 -1.0 610 0.00 -1.0 520 8.00 -1.0 # number of valence configurations # 600 2.00 -1.0 610 0.00 -1.0 520 8.00 -1.0 # 600 0.10 -1.0 610 0.00 -1.0 520 8.00 -1.0 # 600 1.50 -1.0 610 0.00 -1.0 520 8.00 -1.0 # number of valence configurations # 600 2.00 -1.0 610 0.00 -1.0 520 6.00 -1.0 # 600 0.10 -1.0 610 0.00 -1.0 520 8.00 -1.0 # 600 0.00 -1.0 610 0.00 -1.0 520 10.0 -1.0 # 600 0.10 -1.0 610 0.10 -1.0 520 7.00 -1.0 # 600 0.10 -1.0 610 0.00 -1.0 520 6.00 -1.0 # number of valence configurations [Relativity] srl # nrl / srl / frl [KBdesign] s # local orbital 1 # number of boxes au 0.0 1.90 -1.45 ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 1.500 -0.7430351142 0.7612222935 610 0.000 -0.3048173986 0.9107686437 520 8.000 -0.8952424913 0.2144670727 E_tot = -36841.7497917708 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 600 0.0096778657 0.0145167985 0.1975126567 no 610 0.0068447746 0.0000000000 0.0000000000 yes 520 0.0073084826 0.0584678604 0.7955020153 yes Tot. error = 0.0729846589 0.9930146720 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.500 -0.7430351139 0.7611126603 no 210 0.000 -0.3048173985 0.9106770362 no 320 8.000 -0.8952424903 0.2145056450 no E_tot = -51.6424044449 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 1.000 -1.0241700170 0.7402312313 610 0.000 -0.5417953716 0.8803353688 520 8.000 -1.2148935380 0.1991390810 E_tot = -36841.3085292043 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -1.0238856249 0.7417921075 no 210 0.000 -0.5422736368 0.8849795318 no 320 8.000 -1.2137596780 0.2052108302 no E_tot = -51.2012376887 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.000 -0.2843921595 -1.5608761915 AE-NL- 210 0.000 0.4782651684 -4.6441630078 AE-NL- 320 8.000 -1.1338599442 -6.0717492156 AE-NL- total error = 1.8965172721 12.2767884150 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -0.4768352267 0.7780674454 610 0.000 -0.0895428158 0.9335073864 520 8.000 -0.5949197080 0.2175642457 E_tot = -36842.0541039987 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.4767616595 0.7804243355 no 210 0.000 -0.0888789158 0.9389488167 no 320 8.000 -0.5956736553 0.2231803320 no E_tot = -51.9466693335 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.0735672204 -2.3568900209 AE-NL- 210 0.000 -0.6639000099 -5.4414302291 AE-NL- 320 8.000 0.7539473030 -5.6160862621 AE-NL- total error = 1.4914145333 13.4144065121 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 0.100 -1.5612468643 0.7064426963 610 0.000 -1.0065196644 0.8377407595 520 8.000 -1.8312549130 0.1815113347 E_tot = -36840.1478031052 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -1.5588045398 0.7067711003 no 210 0.000 -1.0071128322 0.8390289307 no 320 8.000 -1.8268865238 0.1875857980 no E_tot = -50.0416222346 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 -2.4423244996 -0.3284039620 AE-NL- 210 0.000 0.5931677770 -1.2881712196 AE-NL- 320 8.000 -4.3683891524 -6.0744632468 AE-NL- total error = 7.4038814290 7.6910384285 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 1.500 -0.7430351142 0.7590873544 610 0.000 -0.3048173986 0.9052221371 520 8.000 -0.8952424913 0.2086148231 E_tot = -36841.7497917709 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.500 -0.7430351139 0.7611126603 no 210 0.000 -0.3048173985 0.9106770362 no 320 8.000 -0.8952424903 0.2145056450 no E_tot = -51.6424044449 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.500 -0.0000002737 -2.0253058904 AE-NL- 210 0.000 -0.0000000891 -5.4548990966 AE-NL- 320 8.000 -0.0000009611 -5.8908219054 AE-NL- total error = 0.0000013238 13.3710268923 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -1.8182486857 0.6608924631 610 0.000 -1.1926592043 0.7941607888 520 6.000 -2.2853627557 0.1434268146 E_tot = -36839.2456689419 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.8148371791 0.6580817124 no 210 0.000 -1.1970377171 0.7826238258 no 320 6.000 -2.2991958815 0.1470706842 no E_tot = -49.1248633715 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -3.4115066358 2.8107506289 AE-NL- 210 0.000 4.3785128168 11.5369630366 AE-NL- 320 6.000 13.8331258650 -3.6438695846 AE-NL- total error = 21.6231453176 17.9915832501 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 0.100 -1.5612468643 0.7064426963 610 0.000 -1.0065196644 0.8377407595 520 8.000 -1.8312549130 0.1815113347 E_tot = -36840.1478031052 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -1.5588045398 0.7067711003 no 210 0.000 -1.0071128322 0.8390289307 no 320 8.000 -1.8268865238 0.1875857980 no E_tot = -50.0416222346 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 -2.4423244996 -0.3284039620 AE-NL- 210 0.000 0.5931677770 -1.2881712196 AE-NL- 320 8.000 -4.3683891524 -6.0744632468 AE-NL- total error = 7.4038814290 7.6910384285 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 0.000 -0.3590063586 0.8179139443 610 0.000 -0.0440894488 0.9611077964 520 10.000 -0.3322431538 0.2751683419 E_tot = -36842.1379533216 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.000 -0.3632275654 0.8197845381 no 210 0.000 -0.0450826597 0.9651141030 no 320 10.000 -0.3273074128 0.2839662793 no E_tot = -52.0206400275 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.000 4.2212068101 -1.8705937690 AE-NL- 210 0.000 0.9932108419 -4.0063065532 AE-NL- 320 10.000 -4.9357409184 -8.7979374971 AE-NL- total error = 10.1501585705 14.6748378193 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 0.100 -2.2468426015 0.6525600646 610 0.100 -1.5961337496 0.7781399075 520 7.000 -2.7027730951 0.1466086832 E_tot = -36838.0165807663 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -2.2398821763 0.6494638751 no 210 0.100 -1.5988231614 0.7661714659 no 320 7.000 -2.7033365869 0.1510764543 no E_tot = -47.9126817560 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 -6.9604251952 3.0961894877 AE-NL- 210 0.100 2.6894117867 11.9684415903 AE-NL- 320 7.000 0.5634918363 -4.4677711205 AE-NL- total error = 10.2133288183 19.5324021986 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 0.100 -3.1117424746 0.5935160801 610 0.000 -2.3571683840 0.7076665762 520 6.000 -3.7891284384 0.1161051336 E_tot = -36834.5807643493 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -3.1017333682 0.5844233353 no 210 0.000 -2.3732357796 0.6705700892 no 320 6.000 -3.7995028992 0.1191369160 no E_tot = -44.4710268746 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 -10.0091063630 9.0927448131 AE-NL- 210 0.000 16.0673955992 37.0964869882 AE-NL- 320 6.000 10.3744608411 -3.0317824454 AE-NL- total error = 36.4509628033 49.2210142467 ===================================================================== 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 -0.095810 -1.303565 AE-NL- 0 2 0.047339 0.644085 AE-NL- 0 3 -1.206455 -16.414669 AE-NL- 0 4 0.000000 0.000001 AE-NL- 0 5 13.418245 182.564610 AE-NL- 0 6 -1.206455 -16.414669 AE-NL- 0 7 9.925968 135.049747 AE-NL- 0 8 -3.488316 -47.460975 AE-NL- 0 9 2.350149 31.975420 AE-NL- 1 2 0.143150 1.947650 AE-NL- 1 3 -1.110645 -15.111103 AE-NL- 1 4 0.095810 1.303566 AE-NL- 1 5 13.514055 183.868175 AE-NL- 1 6 -1.110645 -15.111103 AE-NL- 1 7 10.021778 136.353312 AE-NL- 1 8 -3.392505 -46.157410 AE-NL- 1 9 2.445959 33.278985 AE-NL- 2 3 -1.253795 -17.058754 AE-NL- 2 4 -0.047339 -0.644084 AE-NL- 2 5 13.370905 181.920525 AE-NL- 2 6 -1.253795 -17.058754 AE-NL- 2 7 9.878629 134.405661 AE-NL- 2 8 -3.535655 -48.105060 AE-NL- 2 9 2.302809 31.331335 AE-NL- 3 4 1.206455 16.414669 AE-NL- 3 5 14.624700 198.979279 AE-NL- 3 6 0.000000 0.000000 AE-NL- 3 7 11.132424 151.464415 AE-NL- 3 8 -2.281860 -31.046306 AE-NL- 3 9 3.556604 48.390089 AE-NL- 4 5 13.418245 182.564609 AE-NL- 4 6 -1.206455 -16.414669 AE-NL- 4 7 9.925968 135.049746 AE-NL- 4 8 -3.488316 -47.460975 AE-NL- 4 9 2.350149 31.975419 AE-NL- 5 6 -14.624700 -198.979279 AE-NL- 5 7 -3.492276 -47.514864 AE-NL- 5 8 -16.906560 -230.025585 AE-NL- 5 9 -11.068096 -150.589190 AE-NL- 6 7 11.132424 151.464415 AE-NL- 6 8 -2.281860 -31.046306 AE-NL- 6 9 3.556604 48.390089 AE-NL- 7 8 -13.414284 -182.510721 AE-NL- 7 9 -7.575819 -103.074327 AE-NL- 8 9 5.838464 79.436395