########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Ti # element 7 # 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 0.00 -6.0 400 0.00 -6.0 [Pseudo] 4 1.48 1.72 1.84 1.75 opt [XC] gga [Optinfo] 7.070 10 # rc[a.u.] Qc[sqrt(Ry)] Nb 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 # 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 # 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 # 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 # 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 # 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 [KBdesign] s # local orbital 1 # number of aug. operators au 0.01 1.41 2.65 # unit(gp or au) left right height(Ry) ### AE 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 0.0609145149 320 0.000 -3.8590105129 0.1068512202 400 0.000 -2.7246842305 0.8360143899 E_tot = -1691.4483235069 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 300 0.0906879526 0.1813759051 2.4677642902 no 310 0.0098622324 0.0591733946 0.8051013724 no 320 0.3333221974 0.0000000000 0.0000000000 no Tot. error = 0.2405492998 3.2728656626 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -8.3100011009 0.0971518685 no 210 6.000 -6.5664086873 0.0609145154 no 320 0.000 -3.8590105125 0.1068512435 no 200 0.000 -2.7062456362 0.8392706007 no E_tot = -109.2572837987 Ry ### 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 0.0609145149 320 0.000 -3.8590105129 0.1068512202 400 0.000 -2.7246842305 0.8360143899 E_tot = -1691.4483235069 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -8.3100011009 0.0971518685 no 210 6.000 -6.5664086873 0.0609145154 no 320 0.000 -3.8590105125 0.1068512435 no 200 0.000 -2.7062456362 0.8392706007 no E_tot = -109.2572837987 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 -0.0000005852 -0.0000214703 AE-NL- 210 6.000 -0.0000005353 -0.0000005460 AE-NL- 320 0.000 -0.0000004047 -0.0000233466 AE-NL- 200 0.000 -18.4385942496 -3.2562107316 AE-NL- total error = 18.4385957748 3.2562560945 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -357.9478556264 200 2.000 -41.5221257041 210 6.000 -35.0899159487 300 2.000 -6.9226232446 0.1096468557 310 6.000 -5.2061887066 0.0752989808 320 1.000 -2.5636483245 0.1627641726 400 0.000 -1.9325785758 0.8801060819 E_tot = -1694.6455122882 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -6.9393553460 0.1082771715 no 210 6.000 -5.2244598267 0.0735832081 no 320 1.000 -2.6001967712 0.1523155955 no 200 0.000 -1.9165449587 0.8838808585 no E_tot = -112.4774556714 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 16.7321013654 1.3696841480 AE-NL- 210 6.000 18.2711201414 1.7157726812 AE-NL- 320 1.000 36.5484467553 10.4485771173 AE-NL- 200 0.000 -16.0336170674 -3.7747765481 AE-NL- total error = 87.5852853296 17.3088104947 ===================================================================== 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 0.0784624004 320 1.000 -1.8384059887 0.1856659433 400 1.000 -1.3870756409 0.9034787426 E_tot = -1696.3058005953 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -6.1875862955 0.1103112691 no 210 6.000 -4.4777008714 0.0767313341 no 320 1.000 -1.8755612472 0.1729774365 no 200 1.000 -1.3768807807 0.9073667356 no E_tot = -114.1251701723 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 15.9756983752 1.2346915476 AE-NL- 210 6.000 18.3762055119 1.7310662976 AE-NL- 320 1.000 37.1552585301 12.6885067665 AE-NL- 200 1.000 -10.1948601866 -3.8879930041 AE-NL- total error = 81.7020226038 19.5422576159 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 100 2.000 -356.4650297748 200 2.000 -40.0637259164 210 6.000 -33.6291779139 300 2.000 -5.4983175462 0.1125086390 310 6.000 -3.7882481224 0.0803830856 320 1.000 -1.1840054320 0.2070847499 400 2.000 -0.8725292598 0.9216551628 E_tot = -1697.4326782401 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -5.5149849255 0.1113777221 no 210 6.000 -3.8079695517 0.0786439691 no 320 1.000 -1.2222983197 0.1920133450 no 200 2.000 -0.8662959069 0.9251633310 no E_tot = -115.2439135506 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 16.6673792762 1.1309169247 AE-NL- 210 6.000 19.7214293056 1.7391164943 AE-NL- 320 1.000 38.2928876825 15.0714049250 AE-NL- 200 2.000 -6.2333528616 -3.5081682118 AE-NL- total error = 80.9150491259 21.4496065558 ===================================================================== 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 0.0858963452 320 1.500 -1.0054358472 0.2411084063 400 1.500 -0.8129069881 0.9289562647 E_tot = -1697.5579379066 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -5.2887512690 0.1153704254 no 210 6.000 -3.5913481168 0.0836951565 no 320 1.500 -1.0401576517 0.2208709065 no 200 1.500 -0.8049955763 0.9327137941 no E_tot = -115.3912218951 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 10.9132622318 1.4924707599 AE-NL- 210 6.000 13.8363836967 2.2011887217 AE-NL- 320 1.500 34.7218044931 20.2374998743 AE-NL- 200 1.500 -7.9114117481 -3.7575293859 AE-NL- total error = 67.3828621697 27.6886887418 ===================================================================== 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 0.0913390602 320 2.000 -0.3245824098 0.3093786283 400 2.000 -0.3250852692 0.9503314899 E_tot = -1698.1636195083 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -4.5426295963 0.1190133004 no 210 6.000 -2.8540398035 0.0890616827 no 320 2.000 -0.3492490089 0.2822414547 no 200 2.000 -0.3191419111 0.9537988410 no E_tot = -116.0084757739 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 0.0392155493 1.4942328343 AE-NL- 210 6.000 3.4099912401 2.2773775574 AE-NL- 320 2.000 24.6665990506 27.1371736027 AE-NL- 200 2.000 -5.9433581073 -3.4673511681 AE-NL- total error = 34.0591639473 34.3761351625 ===================================================================== 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 -22.983091 -312.701047 AE-NL- 0 3 -10.409285 -141.625612 AE-NL- 0 4 -2.275019 -30.953222 AE-NL- 0 5 -24.323697 -330.940921 AE-NL- 0 6 -35.895974 -488.389851 AE-NL- 1 2 -22.983091 -312.701047 AE-NL- 1 3 -10.409285 -141.625612 AE-NL- 1 4 -2.275019 -30.953222 AE-NL- 1 5 -24.323697 -330.940921 AE-NL- 1 6 -35.895974 -488.389851 AE-NL- 2 3 12.573806 171.075434 AE-NL- 2 4 20.708073 281.747825 AE-NL- 2 5 -1.340605 -18.239874 AE-NL- 2 6 -12.912882 -175.688804 AE-NL- 3 4 8.134267 110.672390 AE-NL- 3 5 -13.914411 -189.315308 AE-NL- 3 6 -25.486689 -346.764239 AE-NL- 4 5 -22.048678 -299.987699 AE-NL- 4 6 -33.620955 -457.436629 AE-NL- 5 6 -11.572277 -157.448930