########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] He 1 100 2.00 - [Pseudo] 1 0.80 opt [Optinfo] 7.0 10 conmax [Configs] 2 # 100 1.80 - # 100 1.60 - [XC] gga ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1.1586070503 0.5123184237 E_tot = -5.7858939977 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 100 16.0284201534 32.0568403068 436.1589578458 no Tot. error = 32.0568403068 436.1589578458 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.1586070503 0.5123188153 no E_tot = -5.7425075280 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 1.800 -1.4660939044 0.4901273228 E_tot = -5.5237681255 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.800 -1.4655023481 0.4908988227 no E_tot = -5.4804284624 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.800 -0.5915562787 -0.7714999330 AE-NL- total error = 0.5915562787 0.7714999330 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 1.600 -1.7933590573 0.4683230875 E_tot = -5.1981418372 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.600 -1.7913784093 0.4700392243 no E_tot = -5.1550419308 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.600 -1.9806479839 -1.7161367058 AE-NL- total error = 1.9806479839 1.7161367058 ===================================================================== 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 -0.046807 -0.636837 AE-NL- 0 2 -0.286563 -3.898896 AE-NL- 1 2 -0.239757 -3.262059