########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Re 14 # norb: number of orbitals 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 -6.0 420 10.0 -6.0 430 14.0 -1.9 500 2.00 -2.4 510 6.00 -2.0 520 0.00 -1.0 600 0.00 -1.0 [Pseudo] 4 1.75 1.77 1.80 1.83 opt [Optinfo] 7.07 10 7.07 10 7.07 10 7.07 10 [XC] gga [Configs] 7 # 500 2.00 -2.4 510 6.00 -2.0 520 0.00 -1.0 600 0.00 -1.0 # 500 2.00 -2.4 510 6.00 -2.0 520 1.00 -1.0 600 0.00 -1.0 # 500 2.00 -2.4 510 6.00 -2.0 520 2.00 -1.0 600 0.00 -1.0 # 500 2.00 -2.4 510 6.00 -2.0 520 2.00 -1.0 600 1.00 -1.0 # 500 2.00 -2.4 510 6.00 -2.0 520 3.00 -1.0 600 2.00 -1.0 # 500 2.00 -2.4 510 6.00 -2.0 520 4.00 -1.0 600 2.00 -1.0 # 500 2.00 -2.4 510 6.00 -2.0 520 5.00 -1.0 600 2.00 -1.0 [Relativity] srl # nrl / srl / frl [KBdesign] 0 # local orbital 1 # number of aug. operators au 0.01 1.61 2.08 ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -13.1019973296 0.0245852137 510 6.000 -10.2012662489 0.0618058300 520 0.000 -6.5611758536 0.2129802217 600 0.000 -5.4281479532 0.7024416466 E_tot = -33369.3740706457 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 500 0.0175415541 0.0350831081 0.4773337525 no 510 0.0237851414 0.1427108485 1.9416952623 no 520 0.0099442175 0.0000000000 0.0000000000 no Tot. error = 0.1777939566 2.4190290148 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -13.1019973273 0.0246344710 no 210 6.000 -10.2012662471 0.0616384252 no 320 0.000 -6.5611758524 0.2131050781 no 200 0.000 -5.5027537092 0.6511323378 no E_tot = -136.7376658081 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -13.1019973296 0.0250958289 510 6.000 -10.2012662489 0.0603069195 520 0.000 -6.5611758536 0.2128946361 600 0.000 -5.4281479532 0.6949977652 E_tot = -33369.3740706457 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -13.1019973273 0.0246344710 no 210 6.000 -10.2012662471 0.0616384252 no 320 0.000 -6.5611758524 0.2131050781 no 200 0.000 -5.5027537092 0.6511323378 no E_tot = -136.7376658081 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.0000023053 0.4613578486 AE-NL- 210 6.000 -0.0000018690 -1.3315056452 AE-NL- 320 0.000 -0.0000012044 -0.2104419833 AE-NL- 200 0.000 74.6057559819 43.8654273059 AE-NL- total error = 74.6057613607 45.8687327830 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -11.8334646538 0.0275670004 510 6.000 -8.9751885078 0.0676419225 520 1.000 -5.4418857389 0.2463299427 600 0.000 -4.5479812335 0.7346476922 E_tot = -33375.3716210745 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -11.8225933479 0.0272084385 no 210 6.000 -8.9685828984 0.0691814344 no 320 1.000 -5.4412861576 0.2464518775 no 200 0.000 -4.5963926645 0.7012941822 no E_tot = -142.7350698664 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -10.8713058934 0.3585618950 AE-NL- 210 6.000 -6.6056093829 -1.5395119614 AE-NL- 320 1.000 -0.5995812392 -0.1219348294 AE-NL- 200 0.000 48.4114310826 33.3535100858 AE-NL- total error = 66.4879275981 35.3735187716 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -10.6229655310 0.0300105083 510 6.000 -7.8027777227 0.0752784576 520 2.000 -4.3745107714 0.2838312238 600 0.000 -3.7030957935 0.7713940473 E_tot = -33380.2751865469 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -10.6022311621 0.0297555647 no 210 6.000 -7.7894990220 0.0770279899 no 320 2.000 -4.3719666731 0.2840367798 no 200 0.000 -3.7324571819 0.7469287042 no E_tot = -147.6370816076 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -20.7343688162 0.2549436124 AE-NL- 210 6.000 -13.2787007024 -1.7495323449 AE-NL- 320 2.000 -2.5440983079 -0.2055560435 AE-NL- 200 0.000 29.3613884192 24.4653431341 AE-NL- total error = 65.9185562456 26.6753751349 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -9.7594284652 0.0309308183 510 6.000 -6.9506252437 0.0787484819 520 2.000 -3.5690062545 0.3064931298 600 1.000 -3.0231223238 0.7946004242 E_tot = -33383.6362326455 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -9.7092758337 0.0309829814 no 210 6.000 -6.9145397640 0.0811845578 no 320 2.000 -3.5542627194 0.3085575749 no 200 1.000 -3.0376809776 0.7757528299 no E_tot = -151.0193761554 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -50.1526315005 -0.0521631438 AE-NL- 210 6.000 -36.0854797197 -2.4360758784 AE-NL- 320 2.000 -14.7435351822 -2.0644450569 AE-NL- 200 1.000 14.5586537659 18.8475943180 AE-NL- total error = 115.5403001684 23.4002783971 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -7.9258610185 0.0334600848 510 6.000 -5.1513731298 0.0882365885 520 3.000 -1.9034125687 0.3754619995 600 2.000 -1.6541575810 0.8489093312 E_tot = -33388.6777326925 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -7.8636946421 0.0337284736 no 210 6.000 -5.1074420333 0.0910874035 no 320 3.000 -1.8878158764 0.3789001911 no 200 2.000 -1.6564068946 0.8391365756 no E_tot = -156.0518442213 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -62.1663764404 -0.2683888309 AE-NL- 210 6.000 -43.9310964419 -2.8508149790 AE-NL- 320 3.000 -15.5966922844 -3.4381916372 AE-NL- 200 2.000 2.2493136381 9.7727555762 AE-NL- total error = 123.9434788049 16.3301510234 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -7.0111849797 0.0349294022 510 6.000 -4.2564690833 0.0938996722 520 4.000 -1.0931201384 0.4262506558 600 2.000 -1.0031930946 0.8793988319 E_tot = -33390.1678170907 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -6.9560902519 0.0351627254 no 210 6.000 -4.2184385770 0.0966093663 no 320 4.000 -1.0823273061 0.4295999901 no 200 2.000 -1.0043199721 0.8729449848 no E_tot = -157.5287342037 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -55.0947277734 -0.2333231946 AE-NL- 210 6.000 -38.0305062933 -2.7096940499 AE-NL- 320 4.000 -10.7928322907 -3.3493343259 AE-NL- 200 2.000 1.1268775292 6.4538471249 AE-NL- total error = 105.0449438865 12.7461986954 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -6.2312273290 0.0359263315 510 6.000 -3.4894520049 0.0980364860 520 5.000 -0.3969927166 0.4812687593 600 2.000 -0.4358105133 0.9073119310 E_tot = -33390.9018521899 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -6.1829004181 0.0361106913 no 210 6.000 -3.4568505917 0.1005674291 no 320 5.000 -0.3901938857 0.4845348613 no 200 2.000 -0.4369384459 0.9030428526 no E_tot = -158.2540098178 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -48.3269109076 -0.1843598211 AE-NL- 210 6.000 -32.6014131808 -2.5309430746 AE-NL- 320 5.000 -6.7988309602 -3.2661020121 AE-NL- 200 2.000 1.1279326084 4.2690784316 AE-NL- total error = 88.8550876570 10.2504833394 ===================================================================== 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 0.146370 1.991472 AE-NL- 0 3 1.700102 23.131072 AE-NL- 0 4 -19.548348 -265.968952 AE-NL- 0 5 -10.516366 -143.082528 AE-NL- 0 6 2.678049 36.436736 AE-NL- 0 7 11.437534 155.615661 AE-NL- 1 2 0.146370 1.991472 AE-NL- 1 3 1.700102 23.131072 AE-NL- 1 4 -19.548348 -265.968952 AE-NL- 1 5 -10.516366 -143.082528 AE-NL- 1 6 2.678049 36.436736 AE-NL- 1 7 11.437534 155.615661 AE-NL- 2 3 1.553731 21.139600 AE-NL- 2 4 -19.694718 -267.960424 AE-NL- 2 5 -10.662737 -145.074000 AE-NL- 2 6 2.531679 34.445264 AE-NL- 2 7 11.291164 153.624189 AE-NL- 3 4 -21.248449 -289.100024 AE-NL- 3 5 -12.216468 -166.213600 AE-NL- 3 6 0.977948 13.305664 AE-NL- 3 7 9.737433 132.484589 AE-NL- 4 5 9.031981 122.886424 AE-NL- 4 6 22.226397 302.405688 AE-NL- 4 7 30.985882 421.584613 AE-NL- 5 6 13.194416 179.519264 AE-NL- 5 7 21.953901 298.698189 AE-NL- 6 7 8.759485 119.178925