########################################################## # Opium Report File # ########################################################## Opium version: 2.0.6 ### copy of the parameter file ####################### [Atom] P # chemical symbol (max. 2 characters) 6 # 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 - [Pseudo] 3 1.63 1.63 1.62 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 [Configs] 6 # number of valence configurations # 300 2.00 -1.4 # test configuration 310 0.00 -0.4 # test configuration 400 0.01 - # 300 2.00 -1.4 # test configuration 310 1.00 -0.4 # test configuration 400 0.01 - # 300 2.00 -1.4 # test configuration 310 2.00 -0.4 # test configuration 400 0.01 - # 300 2.00 -1.4 # test configuration 310 2.50 -0.4 # test configuration 400 0.01 - # 300 2.00 -1.4 # test configuration 310 2.80 -0.4 # test configuration 400 0.01 - # 300 2.00 -1.4 # test configuration 310 3.00 -0.4 # test configuration 400 0.01 - [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 -155.6424398102 200 2.000 -15.5412193200 210 6.000 -11.9821850997 300 2.000 -3.3444074424 0.5012648825 310 0.000 -2.5986564849 0.5984791292 400 0.000 -1.2921736927 0.9010893971 E_tot = -677.7837639144 Ry ### PS report ######################################## ====================Optimized pseudopotential method==================== Pseudopotential convergence error Orbital [mRy/e] [meV/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 300 0.017251 0.234718 0.034503 0.469436 no 310 0.005999 0.081625 0.000000 0.000000 no Tot. error = 0.034503 0.469436 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -3.3444074423 0.5012649238 no 210 0.000 -2.5986564849 0.5984791671 no 200 0.000 -1.2951762436 0.8983662329 no ========== No ghosts in potential!!========== E_tot = -8.4884071058 Ry ### KE report ######################################## ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -155.6361004798 200 2.000 -15.5350401432 210 6.000 -11.9759954179 300 2.000 -3.3388923562 0.5014368665 310 0.000 -2.5933908603 0.5988318307 400 0.010 -1.2965253853 0.9029101290 E_tot = -677.7967136206 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -3.3388951620 0.5014281303 no 210 0.000 -2.5933900911 0.5988233396 no 200 0.010 -1.2993882947 0.9002277794 no E_tot = -8.5013858928 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.0028058568 0.0087361591 AE-NL- 210 0.000 -0.0007692304 0.0084911120 AE-NL- 200 0.010 2.8629093214 2.6823495528 AE-NL- total error = 2.8664844086 2.6995768239 ===================================================================== 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 0.9249363368 E_tot = -679.9782520824 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -2.4861245931 0.5414433415 no 210 1.000 -1.7818031689 0.6527192247 no 200 0.010 -0.7967964425 0.9230531901 no E_tot = -10.6839543098 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 2.1749261750 1.7363406767 AE-NL- 210 1.000 1.5774469068 1.3949469919 AE-NL- 200 0.010 2.1101719015 1.8831467111 AE-NL- total error = 5.8625449833 5.0144343798 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -153.5094914984 200 2.000 -13.4973401843 210 6.000 -9.9302684905 300 2.000 -1.7015747317 0.5805646530 310 2.000 -1.0417736517 0.7075818810 400 0.010 -0.3629208603 0.9511645111 E_tot = -681.3821146401 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.7036788729 0.5781105464 no 210 2.000 -1.0430253842 0.7058485071 no 200 0.010 -0.3638655422 0.9500942465 no E_tot = -12.0892890451 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 2.1041412758 2.4541065592 AE-NL- 210 2.000 1.2517325202 1.7333738909 AE-NL- 200 0.010 0.9446819306 1.0702646851 AE-NL- total error = 4.3005557266 5.2577451352 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -153.0866351508 200 2.000 -13.0843809249 210 6.000 -9.5163625283 300 2.000 -1.3454274373 0.5968614262 310 2.500 -0.7078759912 0.7334986831 400 0.010 -0.1813506933 0.9663262833 E_tot = -681.8184224875 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.3471918024 0.5942732974 no 210 2.500 -0.7087296107 0.7318124093 no 200 0.010 -0.1818105531 0.9656476789 no E_tot = -12.5261200685 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 1.7643650733 2.5881287598 AE-NL- 210 2.500 0.8536194970 1.6862737808 AE-NL- 200 0.010 0.4598598392 0.6786043887 AE-NL- total error = 3.0778444095 4.9530069292 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -152.8565138782 200 2.000 -12.8582401891 210 6.000 -9.2898246234 300 2.000 -1.1454273583 0.6055870946 310 2.800 -0.5210819619 0.7487593132 400 0.010 -0.0869672009 0.9764843327 E_tot = -682.0024876000 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.1469541187 0.6029667225 no 210 2.800 -0.5216794266 0.7471446790 no 200 0.010 -0.0871948790 0.9760350565 no E_tot = -12.7104016590 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 1.5267603387 2.6203720657 AE-NL- 210 2.800 0.5974646572 1.6146342109 AE-NL- 200 0.010 0.2276780963 0.4492761973 AE-NL- total error = 2.3519030922 4.6842824739 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -152.7137406191 200 2.000 -12.7173769341 210 6.000 -9.1487623911 300 2.000 -1.0187083477 0.6108692276 310 3.000 -0.4030086265 0.7588063117 400 0.010 -0.0323267887 0.9842413991 E_tot = -682.0948032990 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -1.0200741113 0.6082428622 no 210 3.000 -0.4034386899 0.7572527297 no 200 0.010 -0.0324287018 0.9839485672 no E_tot = -12.8028176095 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 1.3657635422 2.6263653956 AE-NL- 210 3.000 0.4300634256 1.5535819924 AE-NL- 200 0.010 0.1019131207 0.2928319139 AE-NL- total error = 1.8977400885 4.4727793018 ===================================================================== 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 -0.029081 -0.395665 AE-NL- 0 2 -1.059036 -14.408926 AE-NL- 0 3 -2.531214 -34.438933 AE-NL- 0 4 -3.054390 -41.557109 AE-NL- 0 5 -3.270868 -44.502444 AE-NL- 0 6 -3.371119 -45.866435 AE-NL- 1 2 -1.029955 -14.013261 AE-NL- 1 3 -2.502133 -34.043268 AE-NL- 1 4 -3.025309 -41.161444 AE-NL- 1 5 -3.241787 -44.106780 AE-NL- 1 6 -3.342038 -45.470770 AE-NL- 2 3 -1.472178 -20.030007 AE-NL- 2 4 -1.995354 -27.148183 AE-NL- 2 5 -2.211832 -30.093518 AE-NL- 2 6 -2.312083 -31.457509 AE-NL- 3 4 -0.523176 -7.118176 AE-NL- 3 5 -0.739654 -10.063511 AE-NL- 3 6 -0.839905 -11.427502 AE-NL- 4 5 -0.216478 -2.945336 AE-NL- 4 6 -0.316729 -4.309326 AE-NL- 5 6 -0.100251 -1.363990