########################################################## # 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 1.89 1.99 opt [Optinfo] 7.07 10 7.07 10 7.07 10 [Configs] 4 # 400 0.10 - 410 0.00 - 320 7.10 - # 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 1.58 -1.05 # 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 0.9143148819 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 no 410 0.0099161243 0.0000000000 0.0000000000 yes 320 0.1647753640 1.3017253756 17.7110151153 yes Tot. error = 1.3078768844 17.7947113143 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.500 -0.7362503477 0.7930745925 no 210 0.000 -0.3654473716 0.9143148936 no 320 7.900 -1.1002042075 0.0634220038 no E_tot = -66.1806196455 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -599.6725764736 200 2.000 -73.4737132053 210 6.000 -64.4828224270 300 2.000 -10.5914202410 310 6.000 -7.8349355434 400 0.100 -2.2696704781 0.6610017506 410 0.000 -1.7198549898 0.7758146745 320 7.100 -3.2429360766 0.0330096803 E_tot = -3011.8418028684 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -2.2775819891 0.6521717474 no 210 0.000 -1.7254413769 0.7624451105 no 320 7.100 -3.2236199207 0.0350906695 no E_tot = -62.4265571547 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 7.9115109357 8.8300031556 AE-NL- 210 0.000 5.5863870568 13.3695640947 AE-NL- 320 7.100 -19.3161558618 -2.0809892690 AE-NL- total error = 32.8140538543 24.2805565193 ===================================================================== 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 0.8442002498 320 7.900 -2.1460167763 0.0517280015 E_tot = -3013.9880484127 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -1.5831342945 0.7243792869 no 210 0.000 -1.1112724500 0.8399433756 no 320 7.900 -2.1549221367 0.0512380642 no E_tot = -64.5716629489 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 -0.4717833655 3.5206217326 AE-NL- 210 0.000 -1.3450056020 4.2568742714 AE-NL- 320 7.900 8.9053603948 0.4899372149 AE-NL- total error = 10.7221493622 8.2674332189 ===================================================================== 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 0.9035984143 320 7.700 -1.2534330732 0.0576518665 E_tot = -3015.4399643447 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.600 -0.8177554034 0.7805155438 no 210 0.000 -0.4292782264 0.9029728106 no 320 7.700 -1.2498706680 0.0583919748 no E_tot = -66.0233633843 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.600 0.7214650637 0.6760801994 AE-NL- 210 0.000 0.1641224001 0.6256036750 AE-NL- 320 7.700 -3.5624051316 -0.7401082996 AE-NL- total error = 4.4479925953 2.0417921741 ===================================================================== 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 0.9478786316 320 8.000 -0.6774805984 0.0705765110 E_tot = -3015.9701006894 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.4059363658 0.8241695388 no 210 0.000 -0.0927924648 0.9483771467 no 320 8.000 -0.6770567620 0.0703840624 no E_tot = -66.5531181055 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.0059866946 -0.7083868665 AE-NL- 210 0.000 0.2076397208 -0.4985151148 AE-NL- 320 8.000 -0.4238363657 0.1924485664 AE-NL- total error = 0.6374627811 1.3993505477 ===================================================================== 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 -1.718452 -23.380746 AE-NL- 0 2 -0.578702 -7.873647 AE-NL- 0 3 -0.363206 -4.941665 AE-NL- 0 4 0.018418 0.250590 AE-NL- 1 2 1.139750 15.507099 AE-NL- 1 3 1.355247 18.439081 AE-NL- 1 4 1.736870 23.631336 AE-NL- 2 3 0.215497 2.931982 AE-NL- 2 4 0.597120 8.124237 AE-NL- 3 4 0.381624 5.192255