########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Ir #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 1.00 -1.0 610 0.00 -1.0 520 7.00 -1.0 [Pseudo] 3 2.07 2.18 2.06 opt [Optinfo] 7.07 10 # rc[a.u.] qc[sqrt(Ry)] Nb 7.07 10 7.07 10 [XC] gga [Configs] 7 # 600 0.10 -1.0 610 0.00 -1.0 520 7.00 -1.0 # number of valence configurations # 600 0.30 -1.0 # nlm occ eigen(- means auto-generate) 610 0.00 -1.0 520 7.50 -1.0 # 600 0.10 -1.0 610 0.00 -1.0 520 8.40 -1.0 # 600 0.10 -1.0 610 0.00 -1.0 520 7.90 -1.0 # 600 0.90 -1.0 # nlm occ eigen(- means auto-generate) 610 0.00 -1.0 520 6.10 -1.0 # 600 2.00 -1.0 610 0.00 -1.0 520 7.00 -1.0 # 600 1.00 -1.0 610 0.00 -1.0 520 8.00 -1.0 [Relativity] srl # nrl / srl / frl [KBdesign] s # local orbital 1 # number of boxes au 0.01 1.88 -2.05 ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 1.000 -0.9948467974 0.7646368409 610 0.000 -0.5343875604 0.9027260425 520 7.000 -1.1281228644 0.2457807752 E_tot = -35666.2701997151 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 600 0.0098982936 0.0098982936 0.1346742031 yes 610 0.0072836482 0.0000000000 0.0000000000 yes 520 0.0075671154 0.0529698076 0.7206966079 yes Tot. error = 0.0628681012 0.8553708110 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -0.9948467971 0.7645760757 no 210 0.000 -0.5343875602 0.9026920485 no 320 7.000 -1.1281228635 0.2458382040 no E_tot = -39.1917380811 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 0.100 -1.5154267036 0.7215891545 610 0.000 -0.9861506147 0.8640643010 520 7.000 -1.7252870680 0.2240839692 E_tot = -35665.1432152893 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -1.5123121973 0.7313102354 no 210 0.000 -0.9847281841 0.8628194371 no 320 7.000 -1.7218249822 0.2252354551 no E_tot = -38.0659625760 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 -3.1145063370 -9.7210809721 AE-NL- 210 0.000 -1.4224306367 1.2448638814 AE-NL- 320 7.000 -3.4620858081 -1.1514858994 AE-NL- total error = 7.9990227819 12.1174307530 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 0.300 -1.0671952561 0.7568500435 610 0.000 -0.6060743177 0.8989092075 520 7.500 -1.1778519077 0.2528627387 E_tot = -35666.1248631204 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.300 -1.0672820042 0.7671873413 no 210 0.000 -0.6060146681 0.9028156383 no 320 7.500 -1.1741929402 0.2548844190 no E_tot = -39.0454730023 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.300 0.0867480874 -10.3372978044 AE-NL- 210 0.000 -0.0596495426 -3.9064308121 AE-NL- 320 7.500 -3.6589674301 -2.0216803856 AE-NL- total error = 3.8053650601 16.2654090021 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 0.100 -0.6298397190 0.7989864478 610 0.000 -0.2550678898 0.9379026175 520 8.400 -0.6280019901 0.2960683597 E_tot = -35666.7630009698 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -0.6328615730 0.8088143442 no 210 0.000 -0.2564696149 0.9433989202 no 320 8.400 -0.6236638438 0.2994117319 no E_tot = -39.6794697636 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 3.0218539909 -9.8278963570 AE-NL- 210 0.000 1.4017251437 -5.4963026644 AE-NL- 320 8.400 -4.3381463576 -3.3433721923 AE-NL- total error = 8.7617254923 18.6675712137 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 0.100 -0.9262107812 0.7716714027 610 0.000 -0.4930008695 0.9119586329 520 7.900 -0.9922622144 0.2685264985 E_tot = -35666.3593660291 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -0.9274165903 0.7820120621 no 210 0.000 -0.4935432723 0.9171433147 no 320 7.900 -0.9875338836 0.2711936996 no E_tot = -39.2781470744 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 1.2058090903 -10.3406594360 AE-NL- 210 0.000 0.5424028141 -5.1846818071 AE-NL- 320 7.900 -4.7283307886 -2.6672010930 AE-NL- total error = 6.4765426930 18.1925423361 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 0.900 -1.6604067714 0.7000947002 610 0.000 -1.0975860931 0.8459702578 520 6.100 -1.9551754695 0.2023534024 E_tot = -35664.7578143033 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.900 -1.6575041715 0.7085749467 no 210 0.000 -1.0984243888 0.8374123051 no 320 6.100 -1.9594489005 0.2023890645 no E_tot = -37.6778079381 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.900 -2.9025998727 -8.4802464655 AE-NL- 210 0.000 0.8382957193 8.5579527653 AE-NL- 320 6.100 4.2734309861 -0.0356621344 AE-NL- total error = 8.0143265781 17.0738613652 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -0.4642844337 0.7906668682 610 0.000 -0.0932256255 0.9435144426 520 7.000 -0.5285425643 0.2660980508 E_tot = -35666.9950109920 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.4647154432 0.8005134713 no 210 0.000 -0.0927686215 0.9477249697 no 320 7.000 -0.5302602740 0.2667553464 no E_tot = -39.9168504815 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.4310094376 -9.8466030681 AE-NL- 210 0.000 -0.4570040626 -4.2105270973 AE-NL- 320 7.000 1.7177097002 -0.6572955352 AE-NL- total error = 2.6057232004 14.7144257006 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 1.000 -0.4070373190 0.8100515107 610 0.000 -0.0704076678 0.9557714875 520 8.000 -0.4015125314 0.2965811724 E_tot = -35667.0234629284 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -0.4090364870 0.8195892183 no 210 0.000 -0.0706382920 0.9602260000 no 320 8.000 -0.3989981388 0.2989629605 no E_tot = -39.9435330828 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.000 1.9991680269 -9.5377076036 AE-NL- 210 0.000 0.2306242039 -4.4545125446 AE-NL- 320 8.000 -2.5143926425 -2.3817881892 AE-NL- total error = 4.7441848733 16.3740083374 ===================================================================== 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 -1.208921 -16.448213 AE-NL- 0 2 0.928484 12.632676 AE-NL- 0 3 5.069572 68.975079 AE-NL- 0 4 2.757321 37.515278 AE-NL- 0 5 1.544731 21.017150 AE-NL- 0 6 -0.301124 -4.096996 AE-NL- 0 7 1.468212 19.976047 AE-NL- 1 2 2.137405 29.080889 AE-NL- 1 3 6.278493 85.423292 AE-NL- 1 4 3.966241 53.963491 AE-NL- 1 5 2.753652 37.465362 AE-NL- 1 6 0.907797 12.351216 AE-NL- 1 7 2.677132 36.424260 AE-NL- 2 3 4.141088 56.342403 AE-NL- 2 4 1.828837 24.882602 AE-NL- 2 5 0.616247 8.384474 AE-NL- 2 6 -1.229608 -16.729672 AE-NL- 2 7 0.539728 7.343371 AE-NL- 3 4 ‚÷Ct®0¿öèUõûb?¬òÕ 1?aËcG%øb¿L- 3 5 -3.524841 -47.957929 AE-NL- 3 6 -5.370696 -73.072075 AE-NL- 3 7 -3.601361 -48.999032 AE-NL- 4 5 -1.212589 -16.498129 AE-NL- 4 6 -3.058444 -41.612275 AE-NL- 4 7 -1.289109 -17.539231 AE-NL- 5 6 -1.845855 -25.114146 AE-NL- 5 7 -0.076520 -1.041103 AE-NL- 6 7 1.769335 24.073043