########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Hg #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 9.90 -1.0 [Pseudo] 3 2.08 2.19 2.06 opt [Optinfo] 7.07 10 # rc[a.u.] qc[sqrt(Ry)] Nb 7.07 10 7.07 10 [XC] gga [Configs] 5 # 600 1.50 -1.0 610 0.00 -1.0 520 9.50 -1.0 # number of valence configurations # 600 0.00 -1.0 # nlm occ eigen(- means auto-generate) 610 0.00 -1.0 520 10.0 -1.0 # 600 1.00 -1.0 610 0.00 -1.0 520 10.0 -1.0 # 600 1.00 -1.0 # nlm occ eigen(- means auto-generate) 610 0.00 -1.0 520 9.00 -1.0 # 600 2.00 -1.0 610 0.00 -1.0 520 10.0 -1.0 [Relativity] srl # nrl / srl / frl [KBdesign] s # local orbital 1 # number of boxes au 0.0 1.87 -1.79 ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 1.000 -1.1490048005 0.6647971664 610 0.000 -0.6110769979 0.8529713734 520 9.900 -1.4766799060 0.1521943236 E_tot = -39267.0803844835 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 600 0.0067283015 0.0067283015 0.0915439243 no 610 0.0068889845 0.0000000000 0.0000000000 no 520 0.0100373649 0.0993699130 1.3520071618 yes Tot. error = 0.1060982144 1.4435510861 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -1.1490047998 0.6647387300 no 210 0.000 -0.6110769976 0.8526894207 no 320 9.900 -1.4766799038 0.1522686579 no E_tot = -81.1646285843 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 1.500 -1.1228472225 0.6513352672 610 0.000 -0.5790387849 0.8546190155 520 9.500 -1.4825060309 0.1456367153 E_tot = -39267.0565754167 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.500 -1.1219739262 0.6592904300 no 210 0.000 -0.5782687096 0.8500485181 no 320 9.500 -1.4848931428 0.1458285964 no E_tot = -81.1401049396 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.500 -0.8732963086 -7.9551628194 AE-NL- 210 0.000 -0.7700752544 4.5704974377 AE-NL- 320 9.500 2.3871118732 -0.1918811521 AE-NL- total error = 4.0304834362 12.7175414092 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 0.000 -1.7128337404 0.6194073889 610 0.000 -1.0992790466 0.8101742098 520 10.000 -2.1165205717 0.1399832884 E_tot = -39265.8316090935 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.000 -1.7113575317 0.6267468439 no 210 0.000 -1.0996302856 0.8006276989 no 320 10.000 -2.1120592751 0.1409506786 no E_tot = -79.9163106871 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.000 -1.4762087053 -7.3394550003 AE-NL- 210 0.000 0.3512390265 9.5465109005 AE-NL- 320 10.000 -4.4612966046 -0.9673902414 AE-NL- total error = 6.2887443364 17.8533561422 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 1.000 -1.0789000971 0.6639972515 610 0.000 -0.5539348674 0.8646647069 520 10.000 -1.3876957460 0.1548886577 E_tot = -39267.2235957183 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -1.0792333550 0.6717394333 no 210 0.000 -0.5540480972 0.8608601366 no 320 10.000 -1.3875866690 0.1556987590 no E_tot = -81.3078299049 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.000 0.3332579292 -7.7421817726 AE-NL- 210 0.000 0.1132298413 3.8045703206 AE-NL- 320 10.000 -0.1090770861 -0.8101013276 AE-NL- total error = 0.5555648567 12.3568534208 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 1.000 -1.8150334780 0.5959155274 610 0.000 -1.1683420567 0.7906873900 520 9.000 -2.3228794166 0.1243131909 E_tot = -39265.3764240697 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -1.8113953192 0.6032174150 no 210 0.000 -1.1671325218 0.7782061987 no 320 9.000 -2.3246348182 0.1241610243 no E_tot = -79.4600357692 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.000 -3.6381588342 -7.3018876789 AE-NL- 210 0.000 -1.2095348995 12.4811913594 AE-NL- 320 9.000 1.7554016386 0.1521665535 AE-NL- total error = 6.6030953723 19.9352455918 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 600 2.000 -0.4999821892 0.7106706779 610 0.000 -0.0819506239 0.9275291076 520 10.000 -0.7292146646 0.1687771974 E_tot = -39268.0077349733 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.5003460908 0.7183444291 no 210 0.000 -0.0809026940 0.9281663779 no 320 10.000 -0.7313618059 0.1691838535 no E_tot = -82.0923290618 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.3639015984 -7.6737512246 AE-NL- 210 0.000 -1.0479298568 -0.6372703074 AE-NL- 320 10.000 2.1471413092 -0.4066560657 AE-NL- total error = 3.5589727643 8.7176775977 ===================================================================== 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 0.714578 9.722331 AE-NL- 0 2 -0.457493 -6.224510 AE-NL- 0 3 0.009914 0.134889 AE-NL- 0 4 0.632401 8.604262 AE-NL- 0 5 -0.349988 -4.761827 AE-NL- 1 2 -1.172071 -15.946841 AE-NL- 1 3 -0.704664 -9.587442 AE-NL- 1 4 -0.082177 -1.118069 AE-NL- 1 5 -1.064565 -14.484158 AE-NL- 2 3 0.467407 6.359399 AE-NL- 2 4 1.089894 14.828772 AE-NL- 2 5 0.107505 1.462683 AE-NL- 3 4 0.622487 8.469373 AE-NL- 3 5 -0.359902 -4.896716 AE-NL- 4 5 -0.982389 -13.366089