########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] V # element 7 # norb: number of orbitals # reference configuration 100 2.00 -135.0 200 2.00 -19.4 210 6.00 -19.4 300 2.00 -13.0 310 6.00 -6.0 320 0.00 -6.0 400 0.00 -6.0 [Pseudo] 4 1.58 1.75 1.84 1.82 opt [XC] gga [Optinfo] 7.070 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.070 10 7.070 10 7.070 10 [Configs] 6 # number of valence configurations # 300 2.00 -1.4 # test configuration 310 6.00 -0.4 # test configuration 320 0.00 -0.4 # test configuration 400 0.00 -0.4 # test configuration # 300 2.00 -1.4 # test configuration 310 6.00 -0.4 # test configuration 320 1.00 -0.4 # test configuration 400 0.00 -0.4 # test configuration # 300 2.00 -1.4 # test configuration 310 6.00 -0.4 # test configuration 320 1.00 -0.4 # test configuration 400 1.00 -0.4 # test configuration # 300 2.00 -1.4 # test configuration 310 6.00 -0.4 # test configuration 320 1.00 -0.4 # test configuration 400 2.00 -0.4 # test configuration # 300 2.00 -1.4 # test configuration 310 6.00 -0.4 # test configuration 320 2.50 -0.4 # test configuration 400 1.50 -0.4 # test configuration # 300 2.00 -1.4 # test configuration 310 6.00 -0.4 # test configuration 320 3.00 -0.4 # test configuration 400 2.00 -0.4 # test configuration [KBdesign] s # local orbital 1 # number of aug. operators au 0.01 1.40 2.95 # unit(gp or au) left right height(Ry) ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -397.3017602444 200 2.000 -49.7976575290 210 6.000 -42.9384720265 300 2.000 -10.5495144653 0.0373653574 310 6.000 -8.6213359430 0.0315097373 320 0.000 -5.5798289931 0.0542796612 400 0.000 -3.7622674449 0.7138018749 E_tot = -1875.2204692764 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 300 0.0259033025 0.0518066049 0.7048703051 no 310 0.0179114226 0.1074685354 1.4621953995 no 320 0.5718813504 0.0000000000 0.0000000000 no Tot. error = 0.1592751404 2.1670657046 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -10.5495144660 0.0373653579 no 210 6.000 -8.6213359435 0.0315097485 no 320 0.000 -5.5798289936 0.0542796793 no 200 0.000 -3.7691558767 0.7036449945 no E_tot = -130.3871886008 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -397.3017602444 200 2.000 -49.7976575290 210 6.000 -42.9384720265 300 2.000 -10.5495144653 0.0373653574 310 6.000 -8.6213359430 0.0315097373 320 0.000 -5.5798289931 0.0542796612 400 0.000 -3.7622674449 0.7138018749 E_tot = -1875.2204692764 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -10.5495144660 0.0373653579 no 210 6.000 -8.6213359435 0.0315097485 no 320 0.000 -5.5798289936 0.0542796793 no 200 0.000 -3.7691558767 0.7036449945 no E_tot = -130.3871886008 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.0000006318 -0.0000005511 AE-NL- 210 6.000 0.0000005574 -0.0000111199 AE-NL- 320 0.000 0.0000004659 -0.0000181153 AE-NL- 200 0.000 6.8884317641 10.1568804040 AE-NL- total error = 6.8884334191 10.1569101903 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -395.5283889972 200 2.000 -47.9431905197 210 6.000 -41.0884673362 300 2.000 -8.9776286838 0.0445476346 310 6.000 -7.0748950864 0.0405626596 320 1.000 -4.0750899544 0.0845550474 400 0.000 -2.8524652412 0.7776364847 E_tot = -1880.0353115881 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -9.0160511701 0.0435981236 no 210 6.000 -7.1233992463 0.0389922071 no 320 1.000 -4.1616750617 0.0761460592 no 200 0.000 -2.8527002396 0.7711088122 no E_tot = -135.2517394739 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 38.4224863093 0.9495109935 AE-NL- 210 6.000 48.5041599478 1.5704525278 AE-NL- 320 1.000 86.5851072471 8.4089881700 AE-NL- 200 0.000 0.2349983669 6.5276725077 AE-NL- total error = 173.7467518711 17.4566241991 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -394.6032294838 200 2.000 -47.0376938679 210 6.000 -40.1809398122 300 2.000 -8.1081237512 0.0460899388 310 6.000 -6.2101623027 0.0429824691 320 1.000 -3.2272220465 0.0967518826 400 1.000 -2.2204892912 0.8130355838 E_tot = -1882.5747160703 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -8.1313978781 0.0453281141 no 210 6.000 -6.2474297127 0.0414411957 no 320 1.000 -3.3076096999 0.0866656522 no 200 1.000 -2.2177842298 0.8096452386 no E_tot = -137.7901190294 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 23.2741268563 0.7618247411 AE-NL- 210 6.000 37.2674099795 1.5412734096 AE-NL- 320 1.000 80.3876533552 10.0862304231 AE-NL- 200 1.000 -2.7050613777 3.3903452184 AE-NL- total error = 143.6342515687 15.7796737922 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -393.7600081963 200 2.000 -46.2096261909 210 6.000 -39.3512946181 300 2.000 -7.3056547098 0.0471194404 310 6.000 -5.4108389252 0.0448127371 320 1.000 -2.4418582052 0.1084899265 400 2.000 -1.6115282755 0.8408860624 E_tot = -1884.4883732852 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -7.3202390810 0.0464966256 no 210 6.000 -5.4423936247 0.0432810483 no 320 1.000 -2.5194489993 0.0966247912 no 200 2.000 -1.6077146802 0.8392377098 no E_tot = -139.7003490566 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 14.5843711783 0.6228148072 AE-NL- 210 6.000 31.5546994740 1.5316888177 AE-NL- 320 1.000 77.5907941499 11.8651353214 AE-NL- 200 2.000 -3.8135952383 1.6483525723 AE-NL- total error = 127.5434600405 15.6679915186 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -392.2065123345 200 2.000 -44.5419221764 210 6.000 -37.6928493078 300 2.000 -5.8489478131 0.0559609070 310 6.000 -3.9849617696 0.0579249319 320 2.500 -1.1103283619 0.1925726966 400 1.500 -0.8528012604 0.9001205236 E_tot = -1886.5019843564 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -5.8442718656 0.0546775704 no 210 6.000 -4.0015365248 0.0549065893 no 320 2.500 -1.1858166299 0.1599466574 no 200 1.500 -0.8419211611 0.9026845202 no E_tot = -141.8463984698 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -4.6759474481 1.2833366820 AE-NL- 210 6.000 16.5747552421 3.0183425768 AE-NL- 320 2.500 75.4882680469 32.6260391654 AE-NL- 200 1.500 -10.8800992541 -2.5639966662 AE-NL- total error = 107.6190699913 39.4917150905 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -391.4276413412 200 2.000 -43.7425238697 210 6.000 -36.8953401373 300 2.000 -5.0831088967 0.0581608246 310 6.000 -3.2266168329 0.0617693840 320 3.000 -0.3929635005 0.2464753562 400 2.000 -0.3415565988 0.9299052194 E_tot = -1887.1650955627 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -5.0530143947 0.0570727260 no 210 6.000 -3.2194597419 0.0588662268 no 320 3.000 -0.4450074882 0.2047110080 no 200 2.000 -0.3312971915 0.9339459648 no E_tot = -142.5360678040 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -30.0945020415 1.0880986132 AE-NL- 210 6.000 -7.1570909445 2.9031571602 AE-NL- 320 3.000 52.0439877325 41.7643482095 AE-NL- 200 2.000 -10.2594073139 -4.0407454492 AE-NL- total error = 99.5549880324 49.7963494321 ===================================================================== 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 -49.708561 -676.319774 AE-NL- 0 3 -48.683635 -662.374929 AE-NL- 0 4 -45.256447 -615.745641 AE-NL- 0 5 -177.694789 -2417.661991 AE-NL- 0 6 -204.252917 -2779.003911 AE-NL- 1 2 -49.708561 -676.319774 AE-NL- 1 3 -48.683635 -662.374929 AE-NL- 1 4 -45.256447 -615.745641 AE-NL- 1 5 -177.694789 -2417.661991 AE-NL- 1 6 -204.252917 -2779.003911 AE-NL- 2 3 1.024927 13.944845 AE-NL- 2 4 4.452114 60.574133 AE-NL- 2 5 -127.986228 -1741.342218 AE-NL- 2 6 -154.544355 -2102.684137 AE-NL- 3 4 3.427188 46.629288 AE-NL- 3 5 -129.011154 -1755.287063 AE-NL- 3 6 -155.569282 -2116.628982 AE-NL- 4 5 -132.438342 -1801.916350 AE-NL- 4 6 -158.996470 -2163.258269 AE-NL- 5 6 -26.558128 -361.341919