########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Co 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 6.95 - [Pseudo] 3 1.88 1.89 1.99 opt [Optinfo] 7.07 10 7.07 10 7.07 10 [Configs] 4 # 400 0.10 - 410 0.00 - 320 6.10 - # 400 0.10 - 410 0.00 - 320 6.90 - # 400 1.50 - 410 0.00 - 320 6.95 - # 400 2.00 - 410 0.00 - 320 7.00 - [XC] gga # lda[PZ] or gga[PBE] [KBdesign] 0 # local orb 1 # number of aug. operators au 0.1 1.60 -1.15 # unit(gp or au) left right height(Ry) ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -552.7756164674 200 2.000 -65.2551140236 210 6.000 -56.7013554930 300 2.000 -7.7040054104 310 6.000 -5.1467763158 400 1.500 -0.6818338639 0.8127402530 410 0.000 -0.3359341342 0.9277228736 320 6.950 -0.9821675687 0.0795495288 E_tot = -2764.4816991790 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 400 0.0032752667 0.0049129000 0.0668439347 yes 410 0.0134551150 0.0000000000 0.0000000000 yes 320 0.1436304121 0.9982313643 13.5817362962 yes Tot. error = 1.0031442643 13.6485802309 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.500 -0.6818338639 0.8127402756 no 210 0.000 -0.3359341342 0.9277228841 no 320 6.950 -0.9821675687 0.0795495393 no E_tot = -51.0102513655 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -555.0387715682 200 2.000 -67.5300319061 210 6.000 -58.9750216848 300 2.000 -9.9131619139 310 6.000 -7.3432170269 400 0.100 -2.1997687915 0.6822241573 410 0.000 -1.6783695085 0.8005168050 320 6.100 -3.1090672066 0.0410645631 E_tot = -2760.8178171332 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -2.2021030067 0.6723468808 no 210 0.000 -1.6813179690 0.7838199041 no 320 6.100 -3.0951877260 0.0434310522 no E_tot = -47.3489988181 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 2.3342151535 9.8772764357 AE-NL- 210 0.000 2.9484605394 16.6969008658 AE-NL- 320 6.100 -13.8794806601 -2.3664891370 AE-NL- total error = 19.1621563529 28.9406664385 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -553.8712187649 200 2.000 -66.3264989063 210 6.000 -57.7747977408 300 2.000 -8.7865179490 310 6.000 -6.2290533710 400 0.100 -1.5339574399 0.7470121460 410 0.000 -1.0876057256 0.8627087453 320 6.900 -2.0474613541 0.0634950554 E_tot = -2762.8711538240 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -1.5302912745 0.7434786792 no 210 0.000 -1.0840736389 0.8580330005 no 320 6.900 -2.0529799051 0.0630306463 no E_tot = -49.4016905815 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 -3.6661654609 3.5334668048 AE-NL- 210 0.000 -3.5320867352 4.6757448454 AE-NL- 320 6.900 5.5185509776 0.4644090998 AE-NL- total error = 12.7168031737 8.6736207500 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -552.7756164674 200 2.000 -65.2551140236 210 6.000 -56.7013554930 300 2.000 -7.7040054104 310 6.000 -5.1467763158 400 1.500 -0.6818338639 0.8127402530 410 0.000 -0.3359341342 0.9277228736 320 6.950 -0.9821675687 0.0795495288 E_tot = -2764.4816991790 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.500 -0.6818338639 0.8127402756 no 210 0.000 -0.3359341342 0.9277228841 no 320 6.950 -0.9821675687 0.0795495393 no E_tot = -51.0102513655 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.500 0.0000000000 -0.0000225521 AE-NL- 210 0.000 0.0000000000 -0.0000104953 AE-NL- 320 6.950 0.0000000000 -0.0000104723 AE-NL- total error = 0.0000000000 0.0000435198 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -552.4116992518 200 2.000 -64.8949921964 210 6.000 -56.3409328973 300 2.000 -7.3419862599 310 6.000 -4.7849001835 400 2.000 -0.3943167563 0.8373746557 410 0.000 -0.0960651510 0.9532808749 320 7.000 -0.6254899120 0.0860108803 E_tot = -2764.7896340302 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.3945982815 0.8378628969 no 210 0.000 -0.0962756608 0.9537431612 no 320 7.000 -0.6246615501 0.0860126693 no E_tot = -51.3182527131 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.2815252087 -0.4882411816 AE-NL- 210 0.000 0.2105098285 -0.4622862473 AE-NL- 320 7.000 -0.8283619748 -0.0017890596 AE-NL- total error = 1.3203970119 0.9523164885 ===================================================================== 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 -2.629498 -35.776167 AE-NL- 0 2 -1.984571 -27.001478 AE-NL- 0 3 0.000000 0.000000 AE-NL- 0 4 -0.066496 -0.904731 AE-NL- 1 2 0.644927 8.774688 AE-NL- 1 3 2.629498 35.776167 AE-NL- 1 4 2.563002 34.871436 AE-NL- 2 3 1.984571 27.001478 AE-NL- 2 4 1.918075 26.096748 AE-NL- 3 4 -0.066496 -0.904731