########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Ga # chemical symbol (max. 2 characters) 8 # norb: number of orbitals 100 2.00 -13.0 # reference configuration 200 2.00 -1.4 # reference configuration 210 6.00 -0.4 # reference configuration 300 2.00 -0.1 # reference configuration 310 6.00 -1.0 # reference configuration 400 0.90 -0.4 # reference configuration 410 0.20 -0.1 # reference configuration 320 10.00 -1.4 # reference configuration [Pseudo] 3 1.87 2.02 2.01 #rc opt [Optinfo] 7.07 10 # Qc[sqrt(Ry)] Nb 7.07 10 # Qc[sqrt(Ry)] Nb 7.07 10 # Qc[sqrt(Ry)] Nb [Configs] 4 # number of valence configurations # 400 0.00 -1.4 # test configuration 410 0.00 -0.4 # test configuration 320 10.00 -0.4 # test configuration # 400 1.00 -1.4 # test configuration 410 0.00 -0.4 # test configuration 320 10.00 -0.4 # test configuration # 400 2.00 - 410 0.00 - 320 10.00 - # 400 2.00 - 410 1.00 - 320 10.00 - [xc] gga [KBdesign] 0 # local orbital [0..lmax] 1 # number of boxes au 0.01 1.62 0.47 ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -743.1504911568 200 2.000 -91.9672372971 210 6.000 -81.6428575156 300 2.000 -11.9490945971 310 6.000 -8.5997310238 400 0.900 -1.8242080580 0.6012441198 410 0.200 -1.2450906406 0.6986423353 320 10.000 -2.8608335115 0.0180942290 E_tot = -3847.2511344166 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 400 0.0091636670 0.0082473003 0.1122111187 no 410 0.0097149518 0.0019429904 0.0264359382 yes 320 0.2301778325 2.3017783254 31.3175355402 yes Tot. error = 2.3119686161 31.4561825970 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.900 -1.8242080580 0.6012441561 no 210 0.200 -1.2450906406 0.6986423667 no 320 10.000 -2.8608335115 0.0180942271 no E_tot = -123.5531263649 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -744.2078115448 200 2.000 -92.9973715527 210 6.000 -82.6754518237 300 2.000 -12.9858131132 310 6.000 -9.6356171066 400 0.000 -2.6436952523 0.5416973113 410 0.000 -1.9869720158 0.6104437815 320 10.000 -3.8846618107 0.0149552161 E_tot = -3844.9217998215 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.000 -2.6603329690 0.5371119727 no 210 0.000 -1.9991850573 0.6033724731 no 320 10.000 -3.8983563344 0.0150292435 no E_tot = -121.2162942476 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.000 16.6377167003 4.5853386021 AE-NL- 210 0.000 12.2130414712 7.0713084430 AE-NL- 320 10.000 13.6945236907 -0.0740273883 AE-NL- total error = 42.5452818622 11.7306744333 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -743.2197156558 200 2.000 -92.0353225782 210 6.000 -81.7111321493 300 2.000 -12.0168316644 310 6.000 -8.6675003320 400 1.000 -1.8834447702 0.5975387374 410 0.000 -1.2991686023 0.6926874447 320 10.000 -2.9284128106 0.0179591972 E_tot = -3847.1820916802 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -1.8836473117 0.5974499289 no 210 0.000 -1.2992942181 0.6924992480 no 320 10.000 -2.9282170544 0.0179692604 no E_tot = -123.4840811602 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.000 0.2025414497 0.0888084740 AE-NL- 210 0.000 0.1256157362 0.1881967115 AE-NL- 320 10.000 -0.1957562725 -0.0100632538 AE-NL- total error = 0.5239134585 0.2870684394 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -742.3310814168 200 2.000 -91.1655503996 210 6.000 -80.8397136158 300 2.000 -11.1399103147 310 6.000 -7.7907913188 400 2.000 -1.1788292304 0.6516794204 410 0.000 -0.6681930016 0.7720726900 320 10.000 -2.0598366216 0.0209812596 E_tot = -3848.7081146698 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.1740896311 0.6545657868 no 210 0.000 -0.6663021726 0.7754350453 no 320 10.000 -2.0535262990 0.0209630278 no E_tot = -125.0070555103 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -4.7395993103 -2.8863664694 AE-NL- 210 0.000 -1.8908290733 -3.3623552578 AE-NL- 320 10.000 -6.3103226936 0.0182317404 AE-NL- total error = 12.9407510771 6.2669534675 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -741.7190562801 200 2.000 -90.5588931717 210 6.000 -80.2323640967 300 2.000 -10.5324767838 310 6.000 -7.1831611245 400 2.000 -0.6401584566 0.6884735419 410 1.000 -0.1922983143 0.8409461969 320 10.000 -1.4534428451 0.0221519458 E_tot = -3849.1286509789 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.6369734081 0.6916533988 no 210 1.000 -0.1921425669 0.8439524156 no 320 10.000 -1.4494125784 0.0220917834 no E_tot = -125.4266237641 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -3.1850485473 -3.1798568568 AE-NL- 210 1.000 -0.1557474770 -3.0062186806 AE-NL- 320 10.000 -4.0302667021 0.0601623668 AE-NL- total error = 7.3710627264 6.2462379042 ===================================================================== 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 7.497522 102.009038 AE-NL- 0 2 0.002468 0.033584 AE-NL- 0 3 3.051108 41.512458 AE-NL- 0 4 4.019163 54.683527 AE-NL- 1 2 -7.495054 -101.975454 AE-NL- 1 3 -4.446414 -60.496580 AE-NL- 1 4 -3.478359 -47.325511 AE-NL- 2 3 3.048639 41.478874 AE-NL- 2 4 4.016695 54.649943 AE-NL- 3 4 0.968055 13.171069