########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Cu 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 1.00 - 410 0.00 - 320 9.00 - [Pseudo] 3 1.87 2.06 1.95 opt [Optinfo] 7.47 10 7.07 10 7.47 10 [Configs] 5 # number of valence configurations 400 1.00 - # nlm occ eigen(- means auto-generate) 410 0.00 - 320 9.00 - # 400 0.50 - 410 0.00 - 320 9.50 - # 400 0.75 - 410 0.00 - 320 9.25 - # 400 0.25 - 410 0.00 - 320 10.00 - # 400 1.00 - 410 0.00 - 320 10.00 - [XC] gga # lda[PZ] or gga[PBE] [KBdesign] 0 1 # number of aug. operators au 0.1 1.55 -1.8 # unit(gp or au) left right height(Ry) ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -643.9409662494 200 2.000 -77.5436736432 210 6.000 -68.1149995942 300 2.000 -9.2410482051 310 6.000 -6.3046859862 400 1.000 -0.9802719851 0.7514651464 410 0.000 -0.5632329965 0.8368558450 320 9.000 -1.4075910405 0.0542939270 E_tot = -3279.7134397573 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 400 0.0046190361 0.0046190361 0.0628456808 no 410 0.0026331664 0.0000000000 0.0000000000 no 320 0.0901960622 0.8117645601 11.0447062513 yes Tot. error = 0.8163835961 11.1075519321 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -0.9802719851 0.7514651719 no 210 0.000 -0.5632329965 0.8368558461 no 320 9.000 -1.4075910405 0.0542939247 no E_tot = -84.4498048624 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -643.9409662494 200 2.000 -77.5436736432 210 6.000 -68.1149995942 300 2.000 -9.2410482051 310 6.000 -6.3046859862 400 1.000 -0.9802719851 0.7514651464 410 0.000 -0.5632329965 0.8368558450 320 9.000 -1.4075910405 0.0542939270 E_tot = -3279.7134397573 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -0.9802719851 0.7514651719 no 210 0.000 -0.5632329965 0.8368558461 no 320 9.000 -1.4075910405 0.0542939247 no E_tot = -84.4498048624 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.000 0.0000000000 -0.0000255442 AE-NL- 210 0.000 0.0000000000 -0.0000010239 AE-NL- 320 9.000 0.0000000000 0.0000023705 AE-NL- total error = 0.0000000000 0.0000289386 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -643.6976548185 200 2.000 -77.2749079447 210 6.000 -67.8488019105 300 2.000 -8.9998605234 310 6.000 -6.0687076124 400 0.500 -0.9143038817 0.7698823803 410 0.000 -0.5196304488 0.8565107169 320 9.500 -1.1978707918 0.0664007872 E_tot = -3279.8903881717 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.500 -0.9112229372 0.7711842536 no 210 0.000 -0.5183504620 0.8574558824 no 320 9.500 -1.2019558611 0.0649583280 no E_tot = -84.6288724895 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.500 -3.0809445488 -1.3018733472 AE-NL- 210 0.000 -1.2799868391 -0.9451654894 AE-NL- 320 9.500 4.0850693094 1.4424592822 AE-NL- total error = 8.4460006973 3.6894981188 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -643.8158239031 200 2.000 -77.4053178517 210 6.000 -67.9779632010 300 2.000 -9.1176162705 310 6.000 -6.1839455553 400 0.750 -0.9468751033 0.7608612613 410 0.000 -0.5412435380 0.8470684290 320 9.250 -1.3000193676 0.0600934556 E_tot = -3279.8108982138 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.750 -0.9454832912 0.7614841447 no 210 0.000 -0.5407157303 0.8475083046 no 320 9.250 -1.3031527206 0.0593642618 no E_tot = -84.5478788462 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.750 -1.3918120539 -0.6228833826 AE-NL- 210 0.000 -0.5278077435 -0.4398756525 AE-NL- 320 9.250 3.1333529570 0.7291937831 AE-NL- total error = 5.0529727543 1.7919528182 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -643.3133226646 200 2.000 -76.8743120724 210 6.000 -67.4500141022 300 2.000 -8.6133377619 310 6.000 -5.6862202615 400 0.250 -0.7123370260 0.7992446139 410 0.000 -0.3599688082 0.8914904827 320 10.000 -0.8421568528 0.0837173204 E_tot = -3280.1955816148 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.250 -0.7066249230 0.8022133949 no 210 0.000 -0.3578432765 0.8934238204 no 320 10.000 -0.8425364175 0.0811344198 no E_tot = -84.9364980871 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.250 -5.7121029765 -2.9687810456 AE-NL- 210 0.000 -2.1255316519 -1.9333376885 AE-NL- 320 10.000 0.3795647177 2.5829005999 AE-NL- total error = 8.2171993461 7.4850193340 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -642.8544990053 200 2.000 -76.4283695232 210 6.000 -67.0029302404 300 2.000 -8.1544760965 310 6.000 -5.2259752958 400 1.000 -0.3262138891 0.8371200069 410 0.000 -0.0518575273 0.9499115183 320 10.000 -0.3831949078 0.0925929585 E_tot = -3280.5816504328 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -0.3237516650 0.8401487727 no 210 0.000 -0.0519796320 0.9508712134 no 320 10.000 -0.3829488120 0.0904102834 no E_tot = -85.3195796586 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.000 -2.4622241308 -3.0287658217 AE-NL- 210 0.000 0.1221047476 -0.9596950610 AE-NL- 320 10.000 -0.2460958427 2.1826751794 AE-NL- total error = 2.8304247211 6.1711360621 ===================================================================== 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 -2.119213 -28.833373 AE-NL- 0 3 -0.615527 -8.374680 AE-NL- 0 4 -4.551367 -61.924538 AE-NL- 0 5 -1.564121 -21.280957 AE-NL- 1 2 -2.119213 -28.833373 AE-NL- 1 3 -0.615527 -8.374680 AE-NL- 1 4 -4.551367 -61.924538 AE-NL- 1 5 -1.564121 -21.280957 AE-NL- 2 3 1.503685 20.458693 AE-NL- 2 4 -2.432154 -33.091164 AE-NL- 2 5 0.555092 7.552416 AE-NL- 3 4 -3.935840 -53.549858 AE-NL- 3 5 -0.948593 -12.906277 AE-NL- 4 5 2.987247 40.643581