########################################################## # 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 -13.0 # reference configuration 400 2.00 -0.4 # reference configuration 410 0.00 -0.1 # reference configuration 320 10.00 -1.4 # reference configuration [Pseudo] 3 1.87 2.04 2.03 opt [Optinfo] 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.47 10 # rc[a.u.] Qc[sqrt(Ry)] Nb [Configs] 2 # number of valence configurations # 400 2.00 -1.4 # test configuration 410 0.00 -0.4 # test configuration 320 10.00 -0.4 # test configuration # 400 2.00 -1.4 # test configuration 410 1.00 -0.4 # test configuration 320 10.00 -0.4 # test configuration [KBdesign] 0 # local orbital [0..lmax] 1 # number of boxes au 0.1 1.6 0.79 ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -740.9610248828 200 2.000 -91.0145498262 210 6.000 -80.8004339368 300 2.000 -11.0963884663 310 6.000 -7.7825457319 400 2.000 -1.2024433930 0.6473249704 410 0.000 -0.6856706055 0.7535106642 320 10.000 -2.0840039560 0.0197178114 E_tot = -3843.2250907979 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 400 0.0098436532 0.0196873063 0.2678615527 no 410 0.0079215737 0.0000000000 0.0000000000 yes 320 0.0440543007 0.4405430069 5.9939400435 yes Tot. error = 0.4602303133 6.2618015962 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.2024433930 0.6473250015 no 210 0.000 -0.6856706055 0.7535106663 no 320 10.000 -2.0840039560 0.0197178106 no E_tot = -126.3184457089 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -740.9610248828 200 2.000 -91.0145498262 210 6.000 -80.8004339368 300 2.000 -11.0963884663 310 6.000 -7.7825457319 400 2.000 -1.2024433930 0.6473249704 410 0.000 -0.6856706055 0.7535106642 320 10.000 -2.0840039560 0.0197178114 E_tot = -3843.2250907979 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.2024433930 0.6473250015 no 210 0.000 -0.6856706055 0.7535106663 no 320 10.000 -2.0840039560 0.0197178106 no E_tot = -126.3184457089 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.0000000000 -0.0000311455 AE-NL- 210 0.000 0.0000000000 -0.0000020412 AE-NL- 320 10.000 -0.0000000000 0.0000007960 AE-NL- total error = 0.0000000001 0.0000339827 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -740.3424935082 200 2.000 -90.4018624978 210 6.000 -80.1869301249 300 2.000 -10.4823936304 310 6.000 -7.1684268009 400 2.000 -0.6563230013 0.6836752522 410 1.000 -0.2037103045 0.8282494556 320 10.000 -1.4715317757 0.0208340241 E_tot = -3843.6602039212 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.6564657699 0.6837935102 no 210 1.000 -0.2037928691 0.8285097336 no 320 10.000 -1.4708826324 0.0208360207 no E_tot = -126.7535967266 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.1427686508 -0.1182580319 AE-NL- 210 1.000 0.0825645698 -0.2602780002 AE-NL- 320 10.000 -0.6491433376 -0.0019965746 AE-NL- total error = 0.8744765582 0.3805326067 ===================================================================== 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 -0.037894 -0.515580 AE-NL- 1 2 -0.037894 -0.515580