########################################################## # Opium Report File # ########################################################## Opium version: 2.0.6 ### copy of the parameter file ####################### [Atom] P # chemical symbol (max. 2 characters) 7 # 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 0.00 -13.0 # reference configuration 400 0.00 - 320 0.00 - [Pseudo] 4 1.63 1.63 1.62 1.82 opt [XC] gga [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 [Configs] 5 # number of valence configurations # 300 2.00 -1.4 # test configuration 310 0.00 -0.4 # test configuration 400 0.01 - 320 0.00 - # 300 2.00 -1.4 # test configuration 310 1.00 -0.4 # test configuration 400 0.01 - 320 0.00 - # 300 2.00 -1.4 # test configuration 310 2.00 -0.4 # test configuration 400 0.01 - 320 0.00 - # 300 2.00 -1.4 # test configuration 310 2.50 -0.4 # test configuration 400 0.01 - 320 0.00 - # 300 2.00 -1.4 # test configuration 310 2.80 -0.4 # test configuration 400 0.01 - 320 0.00 - [KBdesign] 0 # local orbital [0..lmax] 0 # number of boxes au 0.1 1.25 5.79 ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -155.6424398480 200 2.000 -15.5412193454 210 6.000 -11.9821851248 300 2.000 -3.3444074520 0.5012648841 310 0.000 -2.5986564954 0.5984791301 400 0.000 -1.2921736905 0.8951824160 320 0.000 -1.6064214885 0.6374301767 E_tot = -677.7837641536 Ry ### PS report ######################################## ====================Optimized pseudopotential method==================== Pseudopotential convergence error Orbital [mRy/e] [meV/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 300 0.017249 0.234685 0.034498 0.469370 no 310 0.006001 0.081641 0.000000 0.000000 no 320 0.009547 0.129899 0.000000 0.000000 no Tot. error = 0.034498 0.469370 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -3.3444074519 0.5012649254 no 210 0.000 -2.5986564954 0.5984791680 no 200 0.000 -1.2951762428 0.8926600253 no 320 0.000 -1.6064214884 0.6374302112 no ========== No ghosts in potential!!========== E_tot = -8.4884071231 Ry ### KE report ######################################## ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -155.6361005172 200 2.000 -15.5350401683 210 6.000 -11.9759954427 300 2.000 -3.3388923654 0.5014368681 310 0.000 -2.5933908706 0.5988318316 400 0.010 -1.2965253836 0.8970508703 320 0.000 -1.6022693205 0.6391360713 E_tot = -677.7967138555 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -3.3388951716 0.5014281319 no 210 0.000 -2.5933901017 0.5988233406 no 200 0.010 -1.2993882938 0.8945643065 no 320 0.000 -1.6022587804 0.6391127806 no E_tot = -8.5013859102 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.0028061682 0.0087361482 AE-NL- 210 0.000 -0.0007688946 0.0084910861 AE-NL- 200 0.010 2.8629102232 2.4865637970 AE-NL- 320 0.000 -0.0105401290 0.0232907365 AE-NL- total error = 2.8770254150 2.5270817679 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -154.4899273219 200 2.000 -14.4440254901 210 6.000 -10.8800489718 300 2.000 -2.4839496669 0.5431796821 310 1.000 -1.7802257220 0.6541141717 400 0.010 -0.7946862706 0.9177569557 320 0.000 -0.8808732114 0.7578450145 E_tot = -679.9782520824 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -2.4861246024 0.5414433429 no 210 1.000 -1.7818031788 0.6527192250 no 200 0.010 -0.7967964407 0.9160700886 no 320 0.000 -0.8806501190 0.7559652950 no E_tot = -10.6839543376 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 2.1749354492 1.7363392411 AE-NL- 210 1.000 1.5774568019 1.3949466169 AE-NL- 200 0.010 2.1101700721 1.6868671473 AE-NL- 320 0.000 -0.2230924019 1.8797195358 AE-NL- total error = 6.0856547250 6.6978725412 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -153.5094914941 200 2.000 -13.4973401816 210 6.000 -9.9302684873 300 2.000 -1.7015747275 0.5805646536 310 2.000 -1.0417736477 0.7075818812 400 0.010 -0.3629208610 0.9446196464 320 0.000 -0.2841341289 0.8925669320 E_tot = -681.3821145994 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.7036788806 0.5781105477 no 210 2.000 -1.0430253921 0.7058485069 no 200 0.010 -0.3638655398 0.9436675169 no 320 0.000 -0.2831081997 0.8920030290 no E_tot = -12.0892890818 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 2.1041530959 2.4541059097 AE-NL- 210 2.000 1.2517444221 1.7333743097 AE-NL- 200 0.010 0.9446787900 0.9521295215 AE-NL- 320 0.000 -1.0259291711 0.5639030043 AE-NL- total error = 5.3265054792 5.7035127452 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -153.0866351532 200 2.000 -13.0843809257 210 6.000 -9.5163625291 300 2.000 -1.3454274374 0.5968614262 310 2.500 -0.7078759912 0.7334986830 400 0.010 -0.1813506950 0.9611502894 320 0.000 -0.0672028462 0.9689835448 E_tot = -681.8184224950 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.3471918105 0.5942732985 no 210 2.500 -0.7087296188 0.7318124087 no 200 0.010 -0.1818105523 0.9605435771 no 320 0.000 -0.0665922312 0.9693656010 no E_tot = -12.5261201165 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 1.7643731448 2.5881276626 AE-NL- 210 2.500 0.8536275826 1.6862743225 AE-NL- 200 0.010 0.4598572538 0.6067122295 AE-NL- 320 0.000 -0.6106149380 -0.3820562304 AE-NL- total error = 3.6884729191 5.2631704449 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -152.8565138790 200 2.000 -12.8582401896 210 6.000 -9.2898246240 300 2.000 -1.1454273596 0.6055870944 310 2.800 -0.5210819630 0.7487593130 400 0.010 -0.0869672014 0.9725892025 320 0.000 -0.0048553880 0.9998464922 E_tot = -682.0024876191 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.1469541245 0.6029667238 no 210 2.800 -0.5216794323 0.7471446784 no 200 0.010 -0.0871948774 0.9721850103 no 320 0.000 -0.0049759733 0.9999411051 no E_tot = -12.7104017032 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 1.5267649082 2.6203705689 AE-NL- 210 2.800 0.5974692822 1.6146346762 AE-NL- 200 0.010 0.2276759669 0.4041922506 AE-NL- 320 0.000 0.1205852598 -0.0946128183 AE-NL- total error = 2.4724954170 4.7338103139 ===================================================================== Comparison of total energy differences. DD_ij = (E_i - E_j)_AE - (E_i-E_j)_NL AE-NL- i j DD[mRy] DD[meV] AE-NL- ------------------------------------------ AE-NL- 0 1 -0.029085 -0.395724 AE-NL- 0 2 -1.059286 -14.412322 AE-NL- 0 3 -2.531513 -34.443005 AE-NL- 0 4 -3.054652 -41.560678 AE-NL- 0 5 -3.271115 -44.505804 AE-NL- 1 2 -1.030200 -14.016598 AE-NL- 1 3 -2.502428 -34.047281 AE-NL- 1 4 -3.025567 -41.164954 AE-NL- 1 5 -3.242029 -44.110080 AE-NL- 2 3 -1.472227 -20.030683 AE-NL- 2 4 -1.995366 -27.148356 AE-NL- 2 5 -2.211829 -30.093482 AE-NL- 3 4 -0.523139 -7.117673 AE-NL- 3 5 -0.739602 -10.062799 AE-NL- 4 5 -0.216463 -2.945126