########################################################## # Opium Report File # ########################################################## Opium version: 2.0.4 ### copy of the parameter file ####################### [Atom] Ti # element 8 # norb: number of orbitals # reference configuration 100 2.00 -135.0 200 2.00 -19.4 210 6.00 -19.4 300 2.00 -13.0 310 6.00 -6.0 320 1.00 -6.0 400 0.00 -6.0 410 0.00 -6.0 [Pseudo] 5 1.48 1.62 1.70 1.48 1.62 opt [XC] gga [Optinfo] 7.070 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 7.070 10 7.070 10 7.070 10 7.070 10 [Configs] 6 # number of valence configurations # 300 2.00 -1.4 # test configuration 310 6.00 -0.4 # test configuration 320 0.00 -0.4 # test configuration 400 0.00 -0.4 # test configuration 410 0.00 -0.4 # test configuration # 300 2.00 -1.4 # test configuration 310 6.00 -0.4 # test configuration 320 1.00 -0.4 # test configuration 400 0.00 -0.4 # test configuration 410 0.00 -0.4 # test configuration # 300 2.00 -1.4 # test configuration 310 6.00 -0.4 # test configuration 320 1.00 -0.4 # test configuration 400 1.00 -0.4 # test configuration 410 0.00 -0.4 # test configuration # 300 2.00 -1.4 # test configuration 310 6.00 -0.4 # test configuration 320 1.00 -0.4 # test configuration 400 2.00 -0.4 # test configuration 410 0.00 -0.4 # test configuration # 300 2.00 -1.4 # test configuration 310 6.00 -0.4 # test configuration 320 1.50 -0.4 # test configuration 400 1.50 -0.4 # test configuration 410 0.00 -0.4 # test configuration # 300 2.00 -1.4 # test configuration 310 6.00 -0.4 # test configuration 320 2.00 -0.4 # test configuration 400 2.00 -0.4 # test configuration 410 0.00 -0.4 # test configuration [KBdesign] s # local orbital 3 # number of aug. operators au 0.01 1.100 4.50 # unit(gp or au) left right height(Ry) au 0.20 1.150 5.85 au 0.60 1.225 0.40 ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -357.9478555935 200 2.000 -41.5221256906 210 6.000 -35.0899159314 300 2.000 -6.9226232446 0.1096468559 310 6.000 -5.2061887064 0.1048825937 320 1.000 -2.5636483254 0.2086641725 400 0.000 -1.9325785844 0.9256416055 410 0.000 -1.5337693870 0.9283911131 E_tot = -1694.6455120099 Ry ### PS report ######################################## ====================Optimized pseudopotential method==================== Pseudopotential convergence error Orbital [mRy/e] [meV/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 300 0.082140 1.117569 0.164280 2.235139 no 310 0.013330 0.181370 0.079983 1.088223 no 320 1.092592 14.865484 1.092592 14.865484 no Tot. error = 1.336855 18.188845 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -6.9226232429 0.1096468768 no 210 6.000 -5.2061887049 0.1048826147 no 320 1.000 -2.5636483242 0.2086642030 no 200 0.000 -1.9318037377 0.9272190853 no 310 0.000 -1.5207889368 0.9353307640 no ========== No ghosts in potential!!========== E_tot = -112.0805789433 Ry ### KE report ######################################## ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -359.4648939440 200 2.000 -43.1164968889 210 6.000 -36.6786682519 300 2.000 -8.3100011014 0.0971518471 310 6.000 -6.5664086878 0.0874068218 320 0.000 -3.8590105129 0.1457343566 400 0.000 -2.7246842305 0.9047842812 410 0.000 -2.2576374954 0.9021332194 E_tot = -1691.4483235069 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -8.2849825234 0.0982966242 no 210 6.000 -6.5392452141 0.0890759226 no 320 0.000 -3.8134787747 0.1537246537 no 200 0.000 -2.7199033491 0.9075507710 no 310 0.000 -2.2294307580 0.9141092293 no E_tot = -108.9023378224 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -25.0185780846 -1.1447771824 AE-NL- 210 6.000 -27.1634736471 -1.6691007751 AE-NL- 320 0.000 -45.5317382358 -7.9902971524 AE-NL- 200 0.000 -4.7808813133 -2.7664898255 AE-NL- 310 0.000 -28.2067373347 -11.9760098722 AE-NL- total error = 130.7014086155 25.5466748076 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -357.9478555935 200 2.000 -41.5221256906 210 6.000 -35.0899159314 300 2.000 -6.9226232446 0.1096468559 310 6.000 -5.2061887064 0.1048825937 320 1.000 -2.5636483254 0.2086641725 400 0.000 -1.9325785844 0.9256416055 410 0.000 -1.5337693870 0.9283911131 E_tot = -1694.6455120099 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -6.9226232429 0.1096468768 no 210 6.000 -5.2061887049 0.1048826147 no 320 1.000 -2.5636483242 0.2086642030 no 200 0.000 -1.9318037377 0.9272190853 no 310 0.000 -1.5207889368 0.9353307640 no E_tot = -112.0805789433 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.0000016811 -0.0000208980 AE-NL- 210 6.000 -0.0000015213 -0.0000209824 AE-NL- 320 1.000 -0.0000011531 -0.0000305747 AE-NL- 200 0.000 -0.7748466939 -1.5774798302 AE-NL- 310 0.000 -12.9804501553 -6.9396509429 AE-NL- total error = 13.7553012046 8.5172032283 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -357.1613530364 200 2.000 -40.7497654039 210 6.000 -34.3162066314 300 2.000 -6.1716105971 0.1115459606 310 6.000 -4.4593246658 0.1084644035 320 1.000 -1.8384059887 0.2325622579 400 1.000 -1.3870756409 0.9387960186 410 0.000 -1.0394833904 0.9458496668 E_tot = -1696.3058005953 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -6.1697141112 0.1116725389 no 210 6.000 -4.4582441768 0.1085503054 no 320 1.000 -1.8389031802 0.2321255789 no 200 1.000 -1.3867662609 0.9399332345 no 310 0.000 -1.0312176500 0.9506965808 no E_tot = -113.7403541135 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -1.8964858959 -0.1265782985 AE-NL- 210 6.000 -1.0804890666 -0.0859018686 AE-NL- 320 1.000 0.4971915100 0.4366789689 AE-NL- 200 1.000 -0.3093800008 -1.1372159266 AE-NL- 310 0.000 -8.2657403405 -4.8469140613 AE-NL- total error = 12.0492868138 6.6332891240 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -356.4650297956 200 2.000 -40.0637259368 210 6.000 -33.6291779352 300 2.000 -5.4983175545 0.1125086388 310 6.000 -3.7882481304 0.1105780087 320 1.000 -1.1840054383 0.2542807823 400 2.000 -0.8725292649 0.9494088676 410 0.000 -0.5694281887 0.9593677726 E_tot = -1697.4326784113 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -5.4948400067 0.1127382350 no 210 6.000 -3.7862269841 0.1107444789 no 320 1.000 -1.1846127636 0.2535568975 no 200 2.000 -0.8724332789 0.9502410398 no 310 0.000 -0.5640663746 0.9627614862 no E_tot = -114.8670367701 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -3.4775477629 -0.2295961735 AE-NL- 210 6.000 -2.0211462584 -0.1664702463 AE-NL- 320 1.000 0.6073252158 0.7238848277 AE-NL- 200 2.000 -0.0959859793 -0.8321722714 AE-NL- 310 0.000 -5.3618140511 -3.3937135600 AE-NL- total error = 11.5638192675 5.3458370789 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -356.2313957277 200 2.000 -39.7919082501 210 6.000 -33.3606885194 300 2.000 -5.2778380068 0.1168628961 310 6.000 -3.5775117331 0.1171134459 320 1.500 -1.0054358472 0.2899467564 400 1.500 -0.8129069881 0.9529512341 410 0.000 -0.5270113997 0.9631925152 E_tot = -1697.5579379065 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -5.2769540937 0.1167251551 no 210 6.000 -3.5780252046 0.1167418170 no 320 1.500 -1.0111934231 0.2852708431 no 200 1.500 -0.8124345054 0.9537488595 no 310 0.000 -0.5226471105 0.9660904647 no E_tot = -114.9942408403 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.8839131062 0.1377410540 AE-NL- 210 6.000 0.5134714825 0.3716289385 AE-NL- 320 1.500 5.7575758539 4.6759133266 AE-NL- 200 1.500 -0.4724827201 -0.7976254187 AE-NL- 310 0.000 -4.3642892383 -2.8979495702 AE-NL- total error = 11.9917324011 8.8808583079 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -355.4831313880 200 2.000 -39.0211261859 210 6.000 -32.5919593396 300 2.000 -4.5425903807 0.1205075333 310 6.000 -2.8506298123 0.1233622576 320 2.000 -0.3245824098 0.3578563527 400 2.000 -0.3250852692 0.9658974525 410 0.000 -0.1088289882 0.9803286330 E_tot = -1698.1636195083 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -4.5390775081 0.1202529655 no 210 6.000 -2.8487529482 0.1227880641 no 320 2.000 -0.3294267143 0.3498626028 no 200 2.000 -0.3241774887 0.9665147283 no 310 0.000 -0.1068668933 0.9818231239 no E_tot = -115.6023919139 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -3.5128726216 0.2545678027 AE-NL- 210 6.000 -1.8768640228 0.5741934442 AE-NL- 320 2.000 4.8443045282 7.9937499306 AE-NL- 200 2.000 -0.9077805236 -0.6172757941 AE-NL- 310 0.000 -1.9620948409 -1.4944909070 AE-NL- total error = 13.1039165371 10.9342778785 ===================================================================== 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 -18.947382 -257.792396 AE-NL- 0 2 0.000000 0.000000 AE-NL- 0 3 0.513415 6.985373 AE-NL- 0 4 0.708575 9.640655 AE-NL- 0 5 -1.236000 -16.816650 AE-NL- 0 6 -3.705472 -50.415542 AE-NL- 1 2 18.947382 257.792396 AE-NL- 1 3 19.460797 264.777768 AE-NL- 1 4 19.655957 267.433050 AE-NL- 1 5 17.711382 240.975746 AE-NL- 1 6 15.241910 207.376853 AE-NL- 2 3 0.513415 6.985373 AE-NL- 2 4 0.708575 9.640655 AE-NL- 2 5 -1.236000 -16.816650 AE-NL- 2 6 -3.705472 -50.415542 AE-NL- 3 4 0.195160 2.655282 AE-NL- 3 5 -1.749415 -23.802022 AE-NL- 3 6 -4.218887 -57.400915 AE-NL- 4 5 -1.944575 -26.457304 AE-NL- 4 6 -4.414047 -60.056197 AE-NL- 5 6 -2.469472 -33.598893