########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] K 8 100 2.00 - 200 2.00 - 210 6.00 - 300 2.00 - 310 6.00 - 320 0.10 - 400 0.00 - # orbitals must be in s,p,d,s,p,d order AND 410 0.00 - # second l can't have electrons [Pseudo] 5 1.35 1.40 1.31 1.35 1.37 opt # no one uses kerker, use opt for real potentials [Optinfo] 7.07 10 7.07 10 7.07 10 7.07 10 7.07 10 conmax # when "NEW" minimization breaks, use conmax [Configs] 3 # 300 2.00 - 310 6.00 - 320 0.0 - 400 0.96 - 410 0.00 - # 300 2.0 - 310 6.00 - 320 0.10 - 400 0.90 - 410 0.00 - # 300 2.0 - 310 6.00 - 320 0.20 - 400 0.80 - 410 0.00 - [XC] gga ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -257.9977905485 200 2.000 -26.1446555841 210 6.000 -20.9588749837 300 2.000 -2.9562166425 0.3874902254 310 6.000 -1.7647669975 0.4701577410 320 0.100 -0.2431966956 0.8844287088 400 0.000 -0.4308165837 0.9639034228 410 0.000 -0.2689416939 0.9741433900 E_tot = -1199.1209458837 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 300 0.1741060693 0.3482121386 4.7377047156 no 310 0.0755451583 0.4532709498 6.1671138892 no 320 2.3016860948 0.2301686095 3.1316280669 no Tot. error = 1.0316516979 14.0364466717 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -2.9562166425 0.3874902116 no 210 6.000 -1.7647669974 0.4701577704 no 320 0.100 -0.2431966955 0.8844335392 no 200 0.000 -0.4327126911 0.9624130704 no 310 0.000 -0.2693319680 0.9736304895 no E_tot = -56.1135052531 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -257.6253168261 200 2.000 -25.7760844607 210 6.000 -20.5899754984 300 2.000 -2.5905520134 0.3878525607 310 6.000 -1.4004094831 0.4719516072 320 0.000 -0.0005416449 0.9893036470 400 0.960 -0.1807797567 0.9769377643 410 0.000 -0.0684634382 0.9878516893 E_tot = -1199.4033704853 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -2.5887208972 0.3879103490 no 210 6.000 -1.3987014573 0.4720516332 no 320 0.000 -0.0002001513 0.9902429223 no 200 0.960 -0.1811788326 0.9760067411 no 310 0.000 -0.0680710136 0.9876778659 no E_tot = -56.3969708183 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -1.8311162051 -0.0577882804 AE-NL- 210 6.000 -1.7080257157 -0.1000259615 AE-NL- 320 0.000 -0.3414936061 -0.9392753069 AE-NL- 200 0.960 0.3990758952 0.9310231996 AE-NL- 310 0.000 -0.3924245723 0.1738233359 AE-NL- total error = 4.6721359945 2.2019360843 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -257.6335093463 200 2.000 -25.7840719882 210 6.000 -20.5979811134 300 2.000 -2.5983420761 0.3878402680 310 6.000 -1.4081553270 0.4718868354 320 0.100 -0.0094324307 0.9948226602 400 0.900 -0.1836297147 0.9765352671 410 0.000 -0.0709167265 0.9880539163 E_tot = -1199.3931183309 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -2.5970082629 0.3878943385 no 210 6.000 -1.4069368789 0.4719800928 no 320 0.100 -0.0094595857 0.9951829060 no 200 0.900 -0.1843799649 0.9755638326 no 310 0.000 -0.0707585057 0.9878574858 no E_tot = -56.3866696966 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -1.3338132496 -0.0540704692 AE-NL- 210 6.000 -1.2184481249 -0.0932573575 AE-NL- 320 0.100 0.0271550124 -0.3602458483 AE-NL- 200 0.900 0.7502501915 0.9714345895 AE-NL- 310 0.000 -0.1582208145 0.1964305204 AE-NL- total error = 3.4878873930 1.6754387850 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -257.6502315923 200 2.000 -25.8003518136 210 6.000 -20.6143014880 300 2.000 -2.6142951706 0.3878369184 310 6.000 -1.4240661149 0.4718138248 320 0.200 -0.0149984242 0.9911937029 400 0.800 -0.1922652875 0.9758916179 410 0.000 -0.0777577285 0.9877421051 E_tot = -1199.3755328532 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -2.6132434681 0.3878850483 no 210 6.000 -1.4231161439 0.4718963180 no 320 0.200 -0.0150080382 0.9915206941 no 200 0.800 -0.1931474603 0.9748787246 no 310 0.000 -0.0776706287 0.9875365381 no E_tot = -56.3690086200 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -1.0517024310 -0.0481298465 AE-NL- 210 6.000 -0.9499710614 -0.0824931595 AE-NL- 320 0.200 0.0096139516 -0.3269912272 AE-NL- 200 0.800 0.8821728201 1.0128932465 AE-NL- 310 0.000 -0.0870997531 0.2055669637 AE-NL- total error = 2.9805600173 1.6760744434 ===================================================================== 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 -1.040964 -14.163039 AE-NL- 0 2 -0.991996 -13.496804 AE-NL- 0 3 -0.916397 -12.468228 AE-NL- 1 2 0.048967 0.666235 AE-NL- 1 3 0.124566 1.694810 AE-NL- 2 3 0.075599 1.028576