########################################################## # Opium Report File # ########################################################## Opium version: 1.0.3 ### copy of the parameter file ####################### [Atom] Ru 11 100 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 500 1.00 -0.1 # reference configuration 510 0.00 -0.1 420 6.00 -1.4 # reference configuration [Pseudo] 3 2.09 2.20 2.06 opt [Optinfo] 7.07 10 # rc[a.u.] qc[sqrt(Ry)] Nb 7.07 10 7.07 10 [XC] gga [Configs] 6 # number of valence configurations # 500 0.10 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 6.00 -0.4 # test configuration # 500 1.00 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 7.00 -0.4 # test configuration # 500 1.50 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 6.00 -0.4 # test configuration # 500 0.10 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 5.00 -0.4 # test configuration # 500 1.00 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 6.00 -0.4 # test configuration # 500 2.00 -0.4 # test configuration 510 0.00 -0.4 # test configuration 420 6.00 -0.4 # test configuration [Relativity] srl # nrl / srl / frl [KBdesign] s # local orbital 1 # number of boxes au 0.0 1.87 -3.15 ### AE report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 1.000 -0.8641845348 0.8140002861 510 0.000 -0.5145510857 0.9069870037 420 6.000 -1.1328806880 0.2045790650 E_tot = -9055.3349184433 Ry ### PS report ######################################## Orbital Conv. error: [mRy/e] [mRy] [meV] Ghost -------------------------------------------------------------------------- 500 0.0112357743 0.0112357743 0.1528716985 yes 510 0.0053603050 0.0000000000 0.0000000000 yes 420 0.0084528123 0.0507168739 0.6900436424 yes Tot. error = 0.0619526482 0.8429153408 ### NL report ######################################## NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -0.8641845345 0.8140105767 no 210 0.000 -0.5145510856 0.9070140790 no 320 6.000 -1.1328806866 0.2047751444 no E_tot = -31.3058793602 Ry ### TC report ######################################## AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.100 -1.3442784165 0.7809528947 510 0.000 -0.9401145407 0.8675303378 420 6.000 -1.7074441217 0.1904401746 E_tot = -9054.3438951768 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -1.3378973911 0.7780870124 no 210 0.000 -0.9354416011 0.8650789312 no 320 6.000 -1.7020077147 0.1864932964 no E_tot = -30.3173531676 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 -6.3810254357 2.8658822909 AE-NL- 210 0.000 -4.6729395705 2.4514065361 AE-NL- 320 6.000 -5.4364069998 3.9468782532 AE-NL- total error = 16.4903720061 9.2641670803 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 1.000 -0.3108298412 0.8711826013 510 0.000 -0.0671531730 0.9629573838 420 7.000 -0.3832323191 0.2649511617 E_tot = -9056.0790198000 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -0.3143014509 0.8746531815 no 210 0.000 -0.0687664213 0.9666024580 no 320 7.000 -0.3820184027 0.2633179383 no E_tot = -32.0491900672 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.000 3.4716096770 -3.4705801856 AE-NL- 210 0.000 1.6132482413 -3.6450741843 AE-NL- 320 7.000 -1.2139164057 1.6332233279 AE-NL- total error = 6.2987743240 8.7488776978 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 1.500 -0.6149200068 0.8311532589 510 0.000 -0.2977322325 0.9247663946 420 6.000 -0.8384544559 0.2172050285 E_tot = -9055.7041609711 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.500 -0.6162231220 0.8326196521 no 210 0.000 -0.2985714070 0.9281345359 no 320 6.000 -0.8403098248 0.2137970172 no E_tot = -31.6754588293 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.500 1.3031152592 -1.4663931676 AE-NL- 210 0.000 0.8391744386 -3.3681412350 AE-NL- 320 6.000 1.8553689418 3.4080113578 AE-NL- total error = 3.9976586396 8.2425457604 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 0.100 -2.0502154604 0.7200673324 510 0.000 -1.5645185338 0.8031278278 420 5.000 -2.6711959130 0.1468980309 E_tot = -9052.1634917166 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 0.100 -2.0398387473 0.6978622280 no 210 0.000 -1.5648419937 0.7635989136 no 320 5.000 -2.6711350373 0.1413190087 no E_tot = -28.1400837400 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 0.100 -10.3767131301 22.2051043833 AE-NL- 210 0.000 0.3234599742 39.5289141581 AE-NL- 320 5.000 -0.0608757127 5.5790222881 AE-NL- total error = 10.7610488170 67.3130408295 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 1.000 -0.8641845348 0.8135490674 510 0.000 -0.5145510857 0.9046077412 420 6.000 -1.1328806880 0.2081518049 E_tot = -9055.3349184433 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 1.000 -0.8641845345 0.8140105767 no 210 0.000 -0.5145510856 0.9070140790 no 320 6.000 -1.1328806866 0.2047751444 no E_tot = -31.3058793602 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 1.000 -0.0000003304 -0.4615093145 AE-NL- 210 0.000 -0.0000001547 -2.4063377274 AE-NL- 320 6.000 -0.0000013546 3.3766605025 AE-NL- total error = 0.0000018397 6.2445075444 ===================================================================== AE:Orbital Filling Eigenvalues[Ry] Norm ---------------------------------------------------------- 500 2.000 -0.3805986557 0.8484294346 510 0.000 -0.1001852928 0.9464288886 420 6.000 -0.5650231094 0.2252289666 E_tot = -9055.9523803280 Ry NL:Orbital Filling Eigenvalues[Ry] Norm Ghost ------------------------------------------------------------------ 100 2.000 -0.3822447060 0.8504627086 no 210 0.000 -0.1010484766 0.9497198112 no 320 6.000 -0.5680035463 0.2216604029 no E_tot = -31.9244108619 Ry AE-NL:Orbital Filling Eigenvalues[mRy] Norm[1e-3] AE-NL- -------------------------------------------------------------- AE-NL- 100 2.000 1.6460502858 -2.0332740271 AE-NL- 210 0.000 0.8631837230 -3.2909225731 AE-NL- 320 6.000 2.9804369561 3.5685637676 AE-NL- total error = 5.4896709650 8.8927603678 ===================================================================== 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 -2.497074 -33.974440 AE-NL- 0 2 0.790650 10.757343 AE-NL- 0 3 -0.336941 -4.584323 AE-NL- 0 4 -5.631107 -76.615146 AE-NL- 0 5 -0.000000 -0.000000 AE-NL- 0 6 -1.069617 -14.552889 AE-NL- 1 2 3.287724 44.731783 AE-NL- 1 3 2.160133 29.390117 AE-NL- 1 4 -3.134033 -42.640706 AE-NL- 1 5 2.497074 33.974440 AE-NL- 1 6 1.427457 19.421551 AE-NL- 2 3 -1.127591 -15.341666 AE-NL- 2 4 -6.421756 -87.372489 AE-NL- 2 5 -0.790650 -10.757343 AE-NL- 2 6 -1.860267 -25.310232 AE-NL- 3 4 -5.294165 -72.030823 AE-NL- 3 5 0.336941 4.584323 AE-NL- 3 6 -0.732676 -9.968566 AE-NL- 4 5 5.631107 76.615146 AE-NL- 4 6 4.561489 62.062257 AE-NL- 5 6 -1.069617 -14.552889