########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Cu 8 # norb: number of orbitals 100 2.00 - # nlm occ eigen(- means auto-generate) 200 2.00 - 210 6.00 - 300 2.00 - 310 6.00 - 400 1.00 - 410 0.00 - 320 9.85 - [Pseudo] 3 1.85 1.85 1.99 opt [Optinfo] 7.07 10 7.07 10 7.07 10 [Configs] 11 # 400 1.00 - 410 0.00 - 320 10.00 - # 400 1.10 - 410 0.00 - 320 9.90 - # 400 1.20 - 410 0.00 - 320 9.80 - # 400 1.30 - 410 0.00 - 320 9.70 - # 400 1.40 - 410 0.00 - 320 9.60 - # 400 1.50 - 410 0.00 - 320 9.50 - # 400 1.60 - 410 0.00 - 320 9.40 - # 400 1.70 - 410 0.00 - 320 9.30 - # 400 1.80 - 410 0.00 - 320 9.20 - # 400 1.90 - 410 0.00 - 320 9.10 - # 400 2.00 - 410 0.00 - 320 9.00 - # number of valence configurations [XC] gga # lda[PZ] or gga[PBE] [KBdesign] 0 # local orb 0 # number of aug. operators au 0.1 1.59 -7.05 # unit(gp or au) left right height(Ry) ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -642.9928081848 200 2.000 -76.5699494766 210 6.000 -67.1441189872 300 2.000 -8.2942948425 310 6.000 -5.3649600661 400 1.000 -0.4124839223 0.8247225338 410 0.000 -0.1130446554 0.9566884023 320 9.850 -0.5150773441 0.0823118540 E_tot = -3280.5143834208 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 400 0.0036045315 0.0036045315 0.0490425342 no 410 0.0097666574 0.0000000000 0.0000000000 yes 320 0.1631025821 1.6065604338 21.8585399505 yes Tot. error = 1.6101649653 21.9075824848 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -0.4124839223 0.8247225346 no 210 0.000 -0.1130446554 0.9566884020 no 320 9.850 -0.5150773441 0.0823118627 no E_tot = -83.6186639363 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -642.8544990053 200 2.000 -76.4283695232 210 6.000 -67.0029302404 300 2.000 -8.1544760965 310 6.000 -5.2259752958 400 1.000 -0.3262138891 0.8371200069 410 0.000 -0.0518575273 0.9677604996 320 10.000 -0.3831949078 0.0891731811 E_tot = -3280.5816504328 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -0.3258293442 0.8376200011 no 210 0.000 -0.0518641277 0.9679218245 no 320 10.000 -0.3823988072 0.0888937922 no E_tot = -83.6858651664 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.000 -0.3845449504 -0.4999942734 AE-NL- 210 0.000 0.0066003771 -0.1613249382 AE-NL- 320 10.000 -0.7961006120 0.2793888490 AE-NL- total error = 1.1872459395 0.9407080606 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -642.8885080023 200 2.000 -76.4658847421 210 6.000 -67.0400663792 300 2.000 -8.1894701063 310 6.000 -5.2602626389 400 1.100 -0.3345511343 0.8338989611 410 0.000 -0.0551402849 0.9659337122 320 9.900 -0.4128418419 0.0855806370 E_tot = -3280.5748973067 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.100 -0.3345378332 0.8340942607 no 210 0.000 -0.0551915748 0.9659935827 no 320 9.900 -0.4123291140 0.0855633242 no E_tot = -83.6791533814 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.100 -0.0133010322 -0.1952995502 AE-NL- 210 0.000 0.0512899839 -0.0598704798 AE-NL- 320 9.900 -0.5127278632 0.0173128798 AE-NL- total error = 0.5773188793 0.2724829098 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -642.9238967800 200 2.000 -76.5049515909 210 6.000 -67.0787397731 300 2.000 -8.2257319066 310 6.000 -5.2957832406 400 1.200 -0.3431043704 0.8305800443 410 0.000 -0.0585370382 0.9640148723 320 9.800 -0.4436317599 0.0821010911 E_tot = -3280.5659529717 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.200 -0.3434630710 0.8304638884 no 210 0.000 -0.0586327289 0.9639664301 no 320 9.800 -0.4432209464 0.0823628690 no E_tot = -83.6702820459 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.200 0.3587006091 0.1161558844 AE-NL- 210 0.000 0.0956907571 0.0484421841 AE-NL- 320 9.800 -0.4108135067 -0.2617778479 AE-NL- total error = 0.8652048730 0.4263759164 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -642.9606557313 200 2.000 -76.5455482598 210 6.000 -67.1189286336 300 2.000 -8.2632243677 310 6.000 -5.3325000549 400 1.300 -0.3518531635 0.8271677958 410 0.000 -0.0620392765 0.9620052498 320 9.700 -0.4755357216 0.0787345516 E_tot = -3280.5547509756 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.300 -0.3525797017 0.8267358065 no 210 0.000 -0.0621773903 0.9618427480 no 320 9.700 -0.4750104526 0.0792905148 no E_tot = -83.6591784469 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.300 0.7265381396 0.4319893294 AE-NL- 210 0.000 0.1381137811 0.1625017875 AE-NL- 320 9.700 -0.5252690361 -0.5559631740 AE-NL- total error = 1.3899209568 1.1504542909 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -642.9987531690 200 2.000 -76.5876523923 210 6.000 -67.1606106653 300 2.000 -8.3019109116 310 6.000 -5.3703767676 400 1.400 -0.3607787589 0.8236665174 410 0.000 -0.0656394867 0.9599063974 320 9.600 -0.5085255565 0.0754805202 E_tot = -3280.5411875198 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.400 -0.3618644966 0.8229166454 no 210 0.000 -0.0658165384 0.9596252939 no 320 9.600 -0.5076350768 0.0763437537 no E_tot = -83.6457739427 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.400 1.0857376506 0.7498720807 AE-NL- 210 0.000 0.1770516722 0.2811035245 AE-NL- 320 9.600 -0.8904797170 -0.8632335104 AE-NL- total error = 2.1532690398 1.8942091156 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -643.0381670529 200 2.000 -76.6312415567 210 6.000 -67.2037637522 300 2.000 -8.3417558315 310 6.000 -5.4093775914 400 1.500 -0.3698639937 0.8200802779 410 0.000 -0.0693309251 0.9577200254 320 9.500 -0.5425738952 0.0723380734 E_tot = -3280.5251777946 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.500 -0.3712963365 0.8190127308 no 210 0.000 -0.0695420901 0.9573170450 no 320 9.500 -0.5410339709 0.0735196021 no E_tot = -83.6300039408 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.500 1.4323428053 1.0675471314 AE-NL- 210 0.000 0.2111649997 0.4029804274 AE-NL- 320 9.500 -1.5399243145 -1.1815287252 AE-NL- total error = 3.1834321195 2.6520562840 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -643.0788747489 200 2.000 -76.6762938286 210 6.000 -67.2483654473 300 2.000 -8.3827236811 310 6.000 -5.4494676939 400 1.600 -0.3790932175 0.8164129303 410 0.000 -0.0731074757 0.9554479145 320 9.400 -0.5776541677 0.0693059307 E_tot = -3280.5066283023 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.600 -0.3808560716 0.8150300725 no 210 0.000 -0.0733467343 0.9549210933 no 320 9.400 -0.5751482014 0.0708147044 no E_tot = -83.6118076588 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.600 1.7628541874 1.3828578426 AE-NL- 210 0.000 0.2392585624 0.5268211938 AE-NL- 320 9.400 -2.5059662992 -1.5087736499 AE-NL- total error = 4.5080790490 3.4184526863 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -643.1208445948 200 2.000 -76.7227878517 210 6.000 -67.2943952877 300 2.000 -8.4247804080 310 6.000 -5.4906134266 400 1.700 -0.3884522420 0.8126681164 410 0.000 -0.0769635658 0.9530918455 320 9.300 -0.6137408736 0.0663824822 E_tot = -3280.4854474602 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.700 -0.3905264346 0.8109743738 no 210 0.000 -0.0772238346 0.9524405817 no 320 9.300 -0.6099209436 0.0682254187 no E_tot = -83.5911282331 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.700 2.0741926516 1.6937426008 AE-NL- 210 0.000 0.2602688526 0.6512638319 AE-NL- 320 9.300 -3.8199299698 -1.8429364259 AE-NL- total error = 6.1543914739 4.1879428586 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -643.1640613323 200 2.000 -76.7707003320 210 6.000 -67.3418299632 300 2.000 -8.4678924714 310 6.000 -5.5327818216 400 1.800 -0.3979281803 0.8088493007 410 0.000 -0.0808940995 0.9506535733 320 9.200 -0.6508092742 0.0635658713 E_tot = -3280.4615442894 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.800 -0.4002919057 0.8068510331 no 210 0.000 -0.0811673471 0.9498786362 no 320 9.200 -0.6452976998 0.0657479033 no E_tot = -83.5679130546 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.800 2.3637253293 1.9982675862 AE-NL- 210 0.000 0.2732476163 0.7749370692 AE-NL- 320 9.200 -5.5115743931 -2.1820320231 AE-NL- total error = 8.1485473386 4.9552366785 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -643.2085031958 200 2.000 -76.8200123533 210 6.000 -67.3906510538 300 2.000 -8.5120274232 310 6.000 -5.5759410924 400 1.900 -0.4075094057 0.8049597768 410 0.000 -0.0848944306 0.9481347932 320 9.100 -0.6888356509 0.0608540088 E_tot = -3280.4348492275 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.900 -0.4101385908 0.8026651748 no 210 0.000 -0.0851717771 0.9472383459 no 320 9.100 -0.6812262241 0.0633781758 no E_tot = -83.5421130373 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.900 2.6291851129 2.2946019981 AE-NL- 210 0.000 0.2773465413 0.8964473929 AE-NL- 320 9.100 -7.6094268159 -2.5241670859 AE-NL- total error = 10.5159584702 5.7152164769 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -643.2541463867 200 2.000 -76.8707025105 210 6.000 -67.4408363912 300 2.000 -8.5571540190 310 6.000 -5.6200606634 400 2.000 -0.4171854453 0.8010026922 410 0.000 -0.0889603303 0.9455371332 320 9.000 -0.7277972144 0.0582446197 E_tot = -3280.4052637602 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.4200540789 0.7984216506 no 210 0.000 -0.0892321335 0.9445227400 no 320 9.000 -0.7176566684 0.0611121761 no E_tot = -83.5136830084 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 2.8686335286 2.5810416034 AE-NL- 210 0.000 0.2718032103 1.0143931489 AE-NL- 320 9.000 -10.1405460009 -2.8675564134 AE-NL- total error = 13.2809827399 6.4629911657 ===================================================================== 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 0.065782 0.895009 AE-NL- 0 2 0.024441 0.332534 AE-NL- 0 3 -0.048559 -0.660675 AE-NL- 0 4 -0.146956 -1.999437 AE-NL- 0 5 -0.305907 -4.162084 AE-NL- 0 6 -0.545631 -7.423687 AE-NL- 0 7 -0.898841 -12.229360 AE-NL- 0 8 -1.400257 -19.051482 AE-NL- 0 9 -2.088250 -28.412098 AE-NL- 0 10 -2.983294 -40.589807 AE-NL- 0 11 -4.138733 -56.310357 AE-NL- 1 2 -0.041341 -0.562474 AE-NL- 1 3 -0.114341 -1.555684 AE-NL- 1 4 -0.212738 -2.894446 AE-NL- 1 5 -0.371689 -5.057093 AE-NL- 1 6 -0.611413 -8.318696 AE-NL- 1 7 -0.964623 -13.124369 AE-NL- 1 8 -1.466039 -19.946491 AE-NL- 1 9 -2.154032 -29.307107 AE-NL- 1 10 -3.049076 -41.484816 AE-NL- 1 11 -4.204515 -57.205365 AE-NL- 2 3 -0.073000 -0.993210 AE-NL- 2 4 -0.171397 -2.331971 AE-NL- 2 5 -0.330348 -4.494618 AE-NL- 2 6 -0.570071 -7.756222 AE-NL- 2 7 -0.923282 -12.561895 AE-NL- 2 8 -1.424698 -19.384017 AE-NL- 2 9 -2.112690 -28.744632 AE-NL- 2 10 -3.007735 -40.922341 AE-NL- 2 11 -4.163174 -56.642891 AE-NL- 3 4 -0.098397 -1.338761 AE-NL- 3 5 -0.257349 -3.501408 AE-NL- 3 6 -0.497072 -6.763012 AE-NL- 3 7 -0.850282 -11.568685 AE-NL- 3 8 -1.351699 -18.390807 AE-NL- 3 9 -2.039691 -27.751423 AE-NL- 3 10 -2.934736 -39.929132 AE-NL- 3 11 -4.090174 -55.649681 AE-NL- 4 5 -0.158952 -2.162647 AE-NL- 4 6 -0.398675 -5.424251 AE-NL- 4 7 -0.751885 -10.229924 AE-NL- 4 8 -1.253302 -17.052045 AE-NL- 4 9 -1.941294 -26.412661 AE-NL- 4 10 -2.836338 -38.590370 AE-NL- 4 11 -3.991777 -54.310920 AE-NL- 5 6 -0.239723 -3.261604 AE-NL- 5 7 -0.592934 -8.067277 AE-NL- 5 8 -1.094350 -14.889399 AE-NL- 5 9 -1.782342 -24.250014 AE-NL- 5 10 -2.677387 -36.427723 AE-NL- 5 11 -3.832825 -52.148273 AE-NL- 6 7 -0.353210 -4.805673 AE-NL- 6 8 -0.854627 -11.627795 AE-NL- 6 9 -1.542619 -20.988411 AE-NL- 6 10 -2.437664 -33.166120 AE-NL- 6 11 -3.593102 -48.886669 AE-NL- 7 8 -0.501416 -6.822122 AE-NL- 7 9 -1.189409 -16.182738 AE-NL- 7 10 -2.084453 -28.360447 AE-NL- 7 11 -3.239892 -44.080996 AE-NL- 8 9 -0.687992 -9.360616 AE-NL- 8 10 -1.583037 -21.538325 AE-NL- 8 11 -2.738475 -37.258874 AE-NL- 9 10 -0.895045 -12.177709 AE-NL- 9 11 -2.050483 -27.898259 AE-NL- 10 11 -1.155438 -15.720550