########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Fe 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 5.95 - [Pseudo] 3 1.88 1.95 1.99 opt [Optinfo] 7.07 10 7.07 10 7.07 10 [Configs] 4 # 400 0.10 - 410 0.00 - 320 5.10 - # 400 0.35 - 410 0.00 - 320 5.65 - # 400 1.50 - 410 0.00 - 320 5.95 - # 400 2.00 - 410 0.00 - 320 6.00 - [XC] gga # lda[PZ] or gga[PBE] [KBdesign] 0 # local orb 1 # number of aug. operators au 0.1 1.60 -0.55 # unit(gp or au) left right height(Ry) ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -509.9319822060 200 2.000 -59.6081490429 210 6.000 -51.4865913479 300 2.000 -7.1076481746 310 6.000 -4.7326714266 400 1.500 -0.6602787632 0.8373525991 410 0.000 -0.3330984497 0.9253086717 320 5.950 -0.9158484962 0.0977387163 E_tot = -2526.2952377182 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 400 0.0098498776 0.0147748163 0.2010231961 yes 410 0.0114775559 0.0000000000 0.0000000000 yes 320 0.1217098111 0.7241733759 9.8529581172 yes Tot. error = 0.7389481922 10.0539813133 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.500 -0.6602787632 0.8373526211 no 210 0.000 -0.3330984497 0.9253086712 no 320 5.950 -0.9158484962 0.0977387284 no E_tot = -37.9563918116 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -512.1301448059 200 2.000 -61.8206344072 210 6.000 -53.6976797132 300 2.000 -9.2491908758 310 6.000 -6.8605091440 400 0.100 -2.1277499224 0.7176486574 410 0.000 -1.6345236388 0.7955036132 320 5.100 -2.9714106232 0.0513064149 E_tot = -2522.7816892291 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -2.1253916928 0.7057691970 no 210 0.000 -1.6326043755 0.7806788636 no 320 5.100 -2.9656440985 0.0540797245 no E_tot = -34.4447277155 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 -2.3582296280 11.8794604830 AE-NL- 210 0.000 -1.9192633692 14.8247496920 AE-NL- 320 5.100 -5.7665247178 -2.7733096726 AE-NL- total error = 10.0440177150 29.4775198477 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -511.1276342404 200 2.000 -60.7966041970 210 6.000 -52.6755551974 300 2.000 -8.2837594846 310 6.000 -5.9047995681 400 0.350 -1.5221487874 0.7704314351 410 0.000 -1.0931254501 0.8532907957 320 5.650 -2.0561508825 0.0714438721 E_tot = -2524.6147870390 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.350 -1.5179853448 0.7655671806 no 210 0.000 -1.0892485107 0.8478961267 no 320 5.650 -2.0595773712 0.0720441581 no E_tot = -36.2771444294 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.350 -4.1634426006 4.8642545038 AE-NL- 210 0.000 -3.8769394215 5.3946690066 AE-NL- 320 5.650 3.4264887501 -0.6002859672 AE-NL- total error = 11.4668707723 10.8592094776 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -509.9319822060 200 2.000 -59.6081490429 210 6.000 -51.4865913479 300 2.000 -7.1076481746 310 6.000 -4.7326714266 400 1.500 -0.6602787632 0.8373525991 410 0.000 -0.3330984497 0.9253086717 320 5.950 -0.9158484962 0.0977387163 E_tot = -2526.2952377182 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.500 -0.6602787632 0.8373526211 no 210 0.000 -0.3330984497 0.9253086712 no 320 5.950 -0.9158484962 0.0977387284 no E_tot = -37.9563918116 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.500 0.0000000000 -0.0000219596 AE-NL- 210 0.000 0.0000000000 0.0000004841 AE-NL- 320 5.950 0.0000000000 -0.0000120633 AE-NL- total error = 0.0000000000 0.0000345071 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -509.5798459173 200 2.000 -59.2596848030 210 6.000 -51.1378315223 300 2.000 -6.7576309868 310 6.000 -4.3828155653 400 2.000 -0.3822539542 0.8591781756 410 0.000 -0.0993585000 0.9508916780 320 6.000 -0.5715379687 0.1055169116 E_tot = -2526.5918237112 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.3826525681 0.8596874064 no 210 0.000 -0.0995829667 0.9513128376 no 320 6.000 -0.5706302408 0.1055136026 no E_tot = -38.2530789438 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.3986138439 -0.5092308236 AE-NL- 210 0.000 0.2244667922 -0.4211596086 AE-NL- 320 6.000 -0.9077279433 0.0033089736 AE-NL- total error = 1.5308085794 0.9336994058 ===================================================================== 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 -1.884393 -25.638487 AE-NL- 0 2 -1.203297 -16.371699 AE-NL- 0 3 0.000000 0.000000 AE-NL- 0 4 -0.101139 -1.376071 AE-NL- 1 2 0.681096 9.266788 AE-NL- 1 3 1.884393 25.638487 AE-NL- 1 4 1.783254 24.262417 AE-NL- 2 3 1.203297 16.371699 AE-NL- 2 4 1.102158 14.995629 AE-NL- 3 4 -0.101139 -1.376071