########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Ba # chem symbol 13 # norb: number of orbitals 100 2.00 -13.0 # reference configuration 200 2.00 -1.4 # reference configuration 210 6.00 -0.4 # reference configuration 300 2.00 -0.1 # reference configuration 310 6.00 -13.0 # reference configuration 320 10.00 -1.4 # reference configuration 400 2.00 -0.4 # reference configuration 410 6.00 -0.1 # reference configuration 420 10.00 -1.4 # reference configuration 500 2.00 -0.1 # reference configuration 510 6.00 -0.1 # reference configuration 520 0.00 -1.4 # reference configuration 600 0.00 -1.0 [Pseudo] 4 1.85 1.78 1.83 1.81 opt [Optinfo] 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.07 10 [Configs] 3 # number of valence configurations # 500 2.00 -1.4 # test configuration 510 6.00 -0.4 # test configuration 520 0.00 -0.4 # test configuration 600 0.00 -0.4 # 500 2.00 -1.4 # test configuration 510 6.00 -0.4 # test configuration 520 0.00 -0.4 # test configuration 600 1.00 -0.4 # 500 2.00 -1.4 # test configuration 510 6.00 -0.4 # test configuration 520 0.00 -0.4 # test configuration 600 2.00 -0.4 [XC] lda [Relativity] srl # nrl / srl / frl [KBdesign] s # local orbital 1 # number of aug. operators au 0.1 1.68 1.95 # unit(gp or au) left right height(Ry) ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -3.3869231146 0.3113956641 510 6.000 -2.2860219973 0.5367320444 520 0.000 -0.9581727311 0.8389274210 600 0.000 -0.9070692902 0.9250369482 E_tot = -16240.4742886533 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 500 0.0470816754 0.0941633507 1.2811677171 no 510 0.0213257148 0.1279542888 1.7409204631 no 520 0.0190268031 0.0000000000 0.0000000000 yes Tot. error = 0.2221176396 3.0220881802 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -3.3869231145 0.3113503487 no 210 6.000 -2.2860219972 0.5364754754 no 320 0.000 -0.9581727311 0.8388230291 no 200 0.000 -0.9039601231 0.9264940899 no E_tot = -49.8295523599 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -3.3869231146 0.3082749093 510 6.000 -2.2860219973 0.5323271647 520 0.000 -0.9581727311 0.8349914973 600 0.000 -0.9070692902 0.9250018085 E_tot = -16240.4742886533 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -3.3869231145 0.3113503487 no 210 6.000 -2.2860219972 0.5364754754 no 320 0.000 -0.9581727311 0.8388230291 no 200 0.000 -0.9039601231 0.9264940899 no E_tot = -49.8295523599 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.0000000831 -3.0754393571 AE-NL- 210 6.000 -0.0000000627 -4.1483106804 AE-NL- 320 0.000 -0.0000000244 -3.8315318331 AE-NL- 200 0.000 -3.1091671162 -1.4922814183 AE-NL- total error = 3.1091672865 12.5475632889 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -2.8966193013 0.3109896942 510 6.000 -1.8031163858 0.5396394691 520 0.000 -0.5347820658 0.8680595828 600 1.000 -0.5742924982 0.9435260299 E_tot = -16241.2207631843 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -2.8978856917 0.3139689925 no 210 6.000 -1.8041999098 0.5435937274 no 320 0.000 -0.5356592528 0.8714457523 no 200 1.000 -0.5730032629 0.9446769265 no E_tot = -50.5740663310 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 1.2663903836 -2.9792982699 AE-NL- 210 6.000 1.0835239878 -3.9542582118 AE-NL- 320 0.000 0.8771870585 -3.3861694286 AE-NL- 200 1.000 -1.2892352293 -1.1508965512 AE-NL- total error = 4.5163366593 11.4706224614 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -2.4752575558 0.3123337859 510 6.000 -1.3854993262 0.5434025459 520 0.000 -0.1584806208 0.8944494254 600 2.000 -0.2459780988 0.9564989417 E_tot = -16241.6276116099 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -2.4773844311 0.3152652291 no 210 6.000 -1.3873488034 0.5472480683 no 320 0.000 -0.1598066082 0.8971711978 no 200 2.000 -0.2455154968 0.9573731685 no E_tot = -50.9800694337 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 2.1268752816 -2.9314431653 AE-NL- 210 6.000 1.8494771805 -3.8455223936 AE-NL- 320 0.000 1.3259874380 -2.7217724284 AE-NL- 200 2.000 -0.4626020238 -0.8742268513 AE-NL- total error = 5.7649419239 10.3729648386 ===================================================================== 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 1.960560 26.674789 AE-NL- 0 3 2.805883 38.175998 AE-NL- 1 2 1.960560 26.674789 AE-NL- 1 3 2.805883 38.175998 AE-NL- 2 3 0.845323 11.501209