########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Zn 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 10.00 - [Pseudo] 3 1.87 1.85 1.97 opt [Optinfo] 7.07 10 7.07 10 7.07 10 [Configs] 4 # 400 1.50 - 410 0.00 - 320 10.00 - # 400 0.10 - 410 0.00 - 320 9.90 - # 400 1.60 - 410 0.00 - 320 9.70 - # 400 2.00 - 410 0.00 - 320 10.00 - [XC] gga # lda[PZ] or gga[PBE] [KBdesign] 0 # local orb 1 # number of aug. operators au 0.1 1.60 -3.05 # unit(gp or au) left right height(Ry) ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -691.6023868333 200 2.000 -83.5435057673 210 6.000 -73.6704802891 300 2.000 -9.5248057857 310 6.000 -6.3900940289 400 1.500 -0.7069563450 0.7512372899 410 0.000 -0.3128400478 0.9080103331 320 10.000 -1.1108269491 0.0480288913 E_tot = -3558.0839916632 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 400 0.0075843206 0.0113764810 0.1547861246 no 410 0.0047830297 0.0000000000 0.0000000000 yes 320 0.2599137729 2.5991377288 35.3633481102 yes Tot. error = 2.6105142097 35.5181342348 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.500 -0.7069563450 0.7512373125 no 210 0.000 -0.3128400478 0.9080103333 no 320 10.000 -1.1108269491 0.0480288987 no E_tot = -103.4791640327 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -691.6023868333 200 2.000 -83.5435057673 210 6.000 -73.6704802891 300 2.000 -9.5248057857 310 6.000 -6.3900940289 400 1.500 -0.7069563450 0.7512372899 410 0.000 -0.3128400478 0.9080103331 320 10.000 -1.1108269491 0.0480288913 E_tot = -3558.0839916632 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.500 -0.7069563450 0.7512373125 no 210 0.000 -0.3128400478 0.9080103333 no 320 10.000 -1.1108269491 0.0480288987 no E_tot = -103.4791640327 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.500 0.0000000000 -0.0000226098 AE-NL- 210 0.000 0.0000000000 -0.0000001508 AE-NL- 320 10.000 0.0000000000 -0.0000074267 AE-NL- total error = 0.0000000000 0.0000301873 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -692.8546234430 200 2.000 -84.7718951253 210 6.000 -74.9008341385 300 2.000 -10.7664613798 310 6.000 -7.6313119256 400 0.100 -1.6785767553 0.6657402622 410 0.000 -1.1579516076 0.8144808843 320 9.900 -2.3349209263 0.0368905194 E_tot = -3556.2632166832 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -1.6840250815 0.6607256207 no 210 0.000 -1.1609681094 0.8086053419 no 320 9.900 -2.3395902226 0.0366304917 no E_tot = -101.6559112441 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 5.4483262704 5.0146414746 AE-NL- 210 0.000 3.0165018861 5.8755424749 AE-NL- 320 9.900 4.6692962938 0.2600276583 AE-NL- total error = 13.1341244503 11.1502116078 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -691.9064476753 200 2.000 -83.8612729228 210 6.000 -73.9868489405 300 2.000 -9.8247810557 310 6.000 -6.6869778240 400 1.600 -0.8634933740 0.7277552702 410 0.000 -0.4358395878 0.8859314019 320 9.700 -1.3911184638 0.0411344925 E_tot = -3557.7875963200 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.600 -0.8643453623 0.7269589137 no 210 0.000 -0.4361201622 0.8852175078 no 320 9.700 -1.3744549414 0.0419880838 no E_tot = -103.1851715452 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.600 0.8519883067 0.7963564697 AE-NL- 210 0.000 0.2805743650 0.7138941724 AE-NL- 320 9.700 -16.6635224451 -0.8535913432 AE-NL- total error = 17.7960851168 2.3638419853 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -691.2660520305 200 2.000 -83.2131394996 210 6.000 -73.3395995048 300 2.000 -9.1892666494 310 6.000 -6.0541910783 400 2.000 -0.4281457612 0.7781391486 410 0.000 -0.0852251344 0.9404285730 320 10.000 -0.7766577299 0.0507318383 E_tot = -3558.3667578138 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.4281900851 0.7786718223 no 210 0.000 -0.0853645864 0.9407634601 no 320 10.000 -0.7751665348 0.0509024238 no E_tot = -103.7619427190 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.0443238899 -0.5326737394 AE-NL- 210 0.000 0.1394519808 -0.3348871276 AE-NL- 320 10.000 -1.4911950578 -0.1705854973 AE-NL- total error = 1.6749709285 1.0381463643 ===================================================================== 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 2.477809 33.712319 AE-NL- 0 3 -2.402856 -32.692535 AE-NL- 0 4 -0.012536 -0.170558 AE-NL- 1 2 2.477809 33.712319 AE-NL- 1 3 -2.402856 -32.692535 AE-NL- 1 4 -0.012536 -0.170558 AE-NL- 2 3 -4.880664 -66.404854 AE-NL- 2 4 -2.490344 -33.882877 AE-NL- 3 4 2.390320 32.521977