########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Zr # chemical symbol (max. 2 characters) 10 # 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 320 10.00 -1.4 # reference configuration 400 2.00 -0.4 # reference configuration 410 6.00 -0.1 # reference configuration 420 0.00 -1.4 # reference configuration 500 0.00 -0.4 # reference configuration [Pseudo] 4 1.58 1.73 1.79 1.72 opt [Optinfo] 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.07 10 # rc[a.u.] Qc[sqrt(Ry)] Nb [XC] gga [Configs] 3 # number of valence configurations # 400 2.00 -1.4 # reference configuration 410 6.00 -1.4 # reference configuration 420 2.00 -1.4 # reference configuration 500 2.00 -0.4 # reference configuration # 400 2.00 -1.4 # reference configuration 410 6.00 -1.4 # reference configuration 420 1.00 -1.4 # reference configuration 500 1.00 -0.4 # reference configuration # 400 2.00 -1.4 # reference configuration 410 6.00 -1.4 # reference configuration 420 0.00 -1.4 # reference configuration 500 1.00 -0.4 # reference configuration [KBdesign] s # local orbital [0..lmax] 1 # number of boxes au 0.1 1.55 0.87 #start end height ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1283.5664455377 200 2.000 -177.8632198770 210 6.000 -163.2701611474 300 2.000 -31.6905555020 310 6.000 -26.2103574705 320 10.000 -16.2284186816 400 2.000 -6.8486803969 0.1789242236 410 6.000 -5.3308630482 0.1815883040 420 0.000 -3.0084351391 0.4031191942 500 0.000 -2.4111065182 0.9014427005 E_tot = -7075.2474105370 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 400 0.0491406237 0.0982812474 1.3371949955 no 410 0.0260147176 0.1560883053 2.1237062644 no 420 0.0052961626 0.0000000000 0.0000000000 no Tot. error = 0.2543695527 3.4609012600 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -6.8486803962 0.1789242264 no 210 6.000 -5.3308630476 0.1815883071 no 320 0.000 -3.0084351387 0.4031192547 no 200 0.000 -2.4114578624 0.8996259099 no E_tot = -87.3206534878 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1280.4054415241 200 2.000 -174.6770161488 210 6.000 -160.0853725909 300 2.000 -28.5384097111 310 6.000 -23.0579794101 320 10.000 -13.0722761894 400 2.000 -3.8383686296 0.1995694140 410 6.000 -2.3698219971 0.2188798738 420 2.000 -0.2912622319 0.6047515920 500 2.000 -0.3141371032 0.9589716887 E_tot = -7080.9184501042 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -3.8394948201 0.1991388051 no 210 6.000 -2.3696608742 0.2184137272 no 320 2.000 -0.2910620309 0.6035480418 no 200 2.000 -0.3139565228 0.9587672847 no E_tot = -92.9914321408 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 1.1261904458 0.4306088475 AE-NL- 210 6.000 -0.1611228904 0.4661465525 AE-NL- 320 2.000 -0.2002009778 1.2035501931 AE-NL- 200 2.000 -0.1805803836 0.2044039561 AE-NL- total error = 1.6680946976 2.3047095492 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1281.7654776033 200 2.000 -176.0480003706 210 6.000 -161.4555905340 300 2.000 -29.9002014893 310 6.000 -24.4198545837 320 10.000 -14.4354315975 400 2.000 -5.1604605753 0.1924727099 410 6.000 -3.6746659354 0.2049018540 420 1.000 -1.4873328371 0.5000550732 500 1.000 -1.2578339192 0.9323645587 E_tot = -7079.2982333682 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -5.1612190783 0.1921986275 no 210 6.000 -3.6745712516 0.2046010860 no 320 1.000 -1.4874583265 0.4990471935 no 200 1.000 -1.2575334507 0.9316839897 no E_tot = -91.3715424786 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.7585029754 0.2740824120 AE-NL- 210 6.000 -0.0946838851 0.3007680374 AE-NL- 320 1.000 0.1254894210 1.0078796942 AE-NL- 200 1.000 -0.3004684296 0.6805690314 AE-NL- total error = 1.2791447112 2.2632991749 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -1282.7940572306 200 2.000 -177.0966964985 210 6.000 -162.5030663144 300 2.000 -30.9307092344 310 6.000 -25.4505400496 320 10.000 -15.4685271593 400 2.000 -6.1205722865 0.1825170756 410 6.000 -4.6112254610 0.1882735480 420 0.000 -2.3292200467 0.4338181132 500 1.000 -1.8817821767 0.9160173351 E_tot = -7077.3981175130 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -6.1197092087 0.1825515750 no 210 6.000 -4.6104328189 0.1882994029 no 320 0.000 -2.3291106886 0.4336010394 no 200 1.000 -1.8814726887 0.9147380500 no E_tot = -89.4713153151 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.8630777501 -0.0344993880 AE-NL- 210 6.000 -0.7926420853 -0.0258548477 AE-NL- 320 0.000 -0.1093581458 0.2170737787 AE-NL- 200 1.000 -0.3094880048 1.2792850847 AE-NL- total error = 2.0745659860 1.5567130991 ===================================================================== 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 0.260914 3.549920 AE-NL- 0 2 -0.066160 -0.900147 AE-NL- 0 3 0.045149 0.614280 AE-NL- 1 2 -0.327074 -4.450067 AE-NL- 1 3 -0.215765 -2.935641 AE-NL- 2 3 0.111308 1.514427