########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Ta 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 1.75 opt [Optinfo] 7.07 10 7.07 10 7.07 10 7.07 10 [XC] gga [Configs] 5 # 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 1.00 -1.0 600 1.00 -1.0 # 500 2.00 -2.4 510 6.00 -2.0 520 2.00 -1.0 600 2.00 -1.0 # 500 2.00 -2.4 510 6.00 -2.0 520 3.00 -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 1.42 ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -9.5095875212 0.0480732796 510 6.000 -7.0093063184 0.1142076142 520 0.000 -3.9739730411 0.3664137520 600 0.000 -3.4474631561 0.8504737659 E_tot = -31201.7100645817 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 500 0.0357303761 0.0714607521 0.9722807015 no 510 0.0275042806 0.1650256838 2.2453064480 yes 520 0.0106001220 0.0000000000 0.0000000000 yes Tot. error = 0.2364864359 3.2175871494 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -9.5095875192 0.0481187503 no 210 6.000 -7.0093063168 0.1139032779 no 320 0.000 -3.9739730402 0.3664748413 no 200 0.000 -3.4486997655 0.8385392009 no E_tot = -106.1314170266 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -9.5095875212 0.0480715884 510 6.000 -7.0093063184 0.1104567234 520 0.000 -3.9739730411 0.3636513804 600 0.000 -3.4474631561 0.8504924739 E_tot = -31201.7100645817 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -9.5095875192 0.0481187503 no 210 6.000 -7.0093063168 0.1139032779 no 320 0.000 -3.9739730402 0.3664748413 no 200 0.000 -3.4486997655 0.8385392009 no E_tot = -106.1314170266 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.0000020265 -0.0471618667 AE-NL- 210 6.000 -0.0000016475 -3.4465545091 AE-NL- 320 0.000 -0.0000009670 -2.8234608925 AE-NL- 200 0.000 1.2366094267 11.9532729181 AE-NL- total error = 1.2366140678 18.2704501865 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -8.4112855353 0.0516592241 510 6.000 -5.9459083878 0.1214001419 520 1.000 -3.0218718698 0.4152683182 600 0.000 -2.6982871744 0.8763227878 E_tot = -31205.2028375377 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -8.3986877158 0.0520329509 no 210 6.000 -5.9372459293 0.1255806287 no 320 1.000 -3.0204103035 0.4192991169 no 200 0.000 -2.6966094999 0.8687871382 no E_tot = -109.6234021000 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -12.5978194696 -0.3737268470 AE-NL- 210 6.000 -8.6624584373 -4.1804868290 AE-NL- 320 1.000 -1.4615663308 -4.0307986971 AE-NL- 200 0.000 -1.6776745205 7.5356495199 AE-NL- total error = 24.3995187582 16.1206618931 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -7.6365600066 0.0528721045 510 6.000 -5.1814245451 0.1260452226 520 1.000 -2.3089373608 0.4467413265 600 1.000 -2.0970813006 0.8921608669 E_tot = -31207.5983197329 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -7.6134523993 0.0535280892 no 210 6.000 -5.1653978172 0.1308544858 no 320 1.000 -2.3063956185 0.4522738463 no 200 1.000 -2.0957742368 0.8866756279 no E_tot = -112.0170764122 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -23.1076072637 -0.6559846411 AE-NL- 210 6.000 -16.0267279034 -4.8092631456 AE-NL- 320 1.000 -2.5417423103 -5.5325198446 AE-NL- 200 1.000 -1.3070638541 5.4852390147 AE-NL- total error = 42.9831413315 16.4830066460 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -6.0518551491 0.0558795433 510 6.000 -3.6238813716 0.1374875166 520 2.000 -0.8909091657 0.5400108857 600 2.000 -0.9193825358 0.9262742763 E_tot = -31210.6655234638 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -6.0213899800 0.0568519487 no 210 6.000 -3.6035641324 0.1429601472 no 320 2.000 -0.8907632145 0.5467573451 no 200 2.000 -0.9197062111 0.9237848676 no E_tot = -115.0819684859 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -30.4651690925 -0.9724054407 AE-NL- 210 6.000 -20.3172391863 -5.4726305518 AE-NL- 320 2.000 -0.1459511220 -6.7464593560 AE-NL- 200 2.000 0.3236753405 2.4894087717 AE-NL- total error = 51.2520347413 15.6809041202 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -5.3362171078 0.0572627525 510 6.000 -2.9206458940 0.1428639537 520 3.000 -0.2658853652 0.6067408896 600 2.000 -0.3990621563 0.9436559676 E_tot = -31211.2316301613 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -5.3057169488 0.0582961195 no 210 6.000 -2.9006247528 0.1484453279 no 320 3.000 -0.2671614899 0.6131007680 no 200 2.000 -0.4000129651 0.9420726047 no E_tot = -115.6487276164 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -30.5001590598 -1.0333670172 AE-NL- 210 6.000 -20.0211412088 -5.5813742218 AE-NL- 320 3.000 1.2761247638 -6.3598783933 AE-NL- 200 2.000 0.9508088537 1.5833629778 AE-NL- total error = 52.7482338861 14.5579826100 ===================================================================== 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 0.787883 10.719695 AE-NL- 0 3 2.595766 35.317208 AE-NL- 0 4 4.907423 66.768922 AE-NL- 0 5 4.254990 57.892114 AE-NL- 1 2 0.787883 10.719695 AE-NL- 1 3 2.595766 35.317208 AE-NL- 1 4 4.907423 66.768922 AE-NL- 1 5 4.254990 57.892114 AE-NL- 2 3 1.807883 24.597513 AE-NL- 2 4 4.119540 56.049227 AE-NL- 2 5 3.467107 47.172419 AE-NL- 3 4 2.311657 31.451714 AE-NL- 3 5 1.659224 22.574907 AE-NL- 4 5 -0.652433 -8.876808