########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Ni 8 # norb: number of orbitals 100 2.00 - # nlm occ eigen(- means auto-generate) 200 2.00 - 210 6.00 - 300 2.00 - 310 6.00 - 400 1.50 - 410 0.00 - 320 7.90 - [Pseudo] 3 1.86 1.86 1.98 opt [Optinfo] 7.07 10 7.07 10 7.07 10 [Configs] 3 # 400 0.10 - 410 0.00 - 320 7.90 - # 400 1.60 - 410 0.00 - 320 7.70 - # 400 2.00 - 410 0.00 - 320 8.00 - [XC] gga # lda[PZ] or gga[PBE] [KBdesign] 0 # local orb 1 # number of aug. operators au 0.1 1.60 -2.85 # unit(gp or au) left right height(Ry) ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -597.4031866647 200 2.000 -71.1967404175 210 6.000 -62.2067891679 300 2.000 -8.3728364401 310 6.000 -5.6277049928 400 1.500 -0.7362503477 0.7930745694 410 0.000 -0.3654473716 0.9188677908 320 7.900 -1.1002042075 0.0634219946 E_tot = -3015.5975838114 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 400 0.0041010059 0.0061515088 0.0836961990 yes 410 0.0128173050 0.0000000000 0.0000000000 yes 320 0.2204440252 1.7415077988 23.6946068092 yes Tot. error = 1.7476593077 23.7783030082 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.500 -0.7362503477 0.7930745925 no 210 0.000 -0.3654473716 0.9188678022 no 320 7.900 -1.1002042075 0.0634219912 no E_tot = -66.3342526225 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -598.4728302244 200 2.000 -72.2394753902 210 6.000 -63.2518337845 300 2.000 -9.4311914718 310 6.000 -6.6864821616 400 0.100 -1.5836060779 0.7278999087 410 0.000 -1.1126174556 0.8520479240 320 7.900 -2.1460167763 0.0517280015 E_tot = -3013.9880484127 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -1.5821365354 0.7242418193 no 210 0.000 -1.1106983084 0.8473331012 no 320 7.900 -2.1516230768 0.0511404831 no E_tot = -64.7257925821 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 -1.4695424190 3.6580894000 AE-NL- 210 0.000 -1.9191472532 4.7148228151 AE-NL- 320 7.900 5.6063005285 0.5875183574 AE-NL- total error = 8.9949902006 8.9604305725 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -597.5730212481 200 2.000 -71.3766373759 210 6.000 -62.3857067129 300 2.000 -8.5395859811 310 6.000 -5.7921504537 400 1.600 -0.8170339383 0.7811916240 410 0.000 -0.4291141040 0.9086702915 320 7.700 -1.2534330732 0.0576518665 E_tot = -3015.4399643447 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.600 -0.8174933926 0.7806172780 no 210 0.000 -0.4292312510 0.9080175429 no 320 7.700 -1.2478972498 0.0582882717 no E_tot = -66.1771823554 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.600 0.4594543117 0.5743459313 AE-NL- 210 0.000 0.1171470370 0.6527485131 AE-NL- 320 7.700 -5.5358233778 -0.6364051476 AE-NL- total error = 6.1124247265 1.8634995920 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -596.9695515604 200 2.000 -70.7649473198 210 6.000 -61.7748978902 300 2.000 -7.9415799184 310 6.000 -5.1971138229 400 2.000 -0.4059303791 0.8234611520 410 0.000 -0.0925848250 0.9507125816 320 8.000 -0.6774805984 0.0705765110 E_tot = -3015.9701006894 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.4060540750 0.8241465469 no 210 0.000 -0.0927851082 0.9512688582 no 320 8.000 -0.6784802558 0.0704313266 no E_tot = -66.7068651729 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.1236958350 -0.6853949374 AE-NL- 210 0.000 0.2002831594 -0.5562765972 AE-NL- 320 8.000 0.9996573605 0.1451844135 AE-NL- total error = 1.3236363549 1.3868559481 ===================================================================== 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 -1.075358 -14.631001 AE-NL- 0 2 -0.549200 -7.472245 AE-NL- 0 3 -0.095672 -1.301690 AE-NL- 1 2 0.526159 7.158756 AE-NL- 1 3 0.979686 13.329311 AE-NL- 2 3 0.453527 6.170555