From 5df79c53745fde5d6c3340a2979b1429cd5892c1 Mon Sep 17 00:00:00 2001 From: Henrik Rydberg Date: Sat, 8 Oct 2011 20:30:28 +0200 Subject: Initial import of htcd system 1.0 Signed-off-by: Henrik Rydberg --- src/labat/aprtout.dat | 1175 +++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 1175 insertions(+) create mode 100644 src/labat/aprtout.dat (limited to 'src/labat/aprtout.dat') diff --git a/src/labat/aprtout.dat b/src/labat/aprtout.dat new file mode 100644 index 0000000..e55c256 --- /dev/null +++ b/src/labat/aprtout.dat @@ -0,0 +1,1175 @@ + + atom number: 13. ionicity: 0. + + perdew - wang xc + + hermann-skillmann mesh + blocks, nbl, c: 10, 40, 0.2000000 + first interval, last interval, final r: 0.000500, 0.256000, 20.460000 + + energy eigenvalue threshold, screening parameter, feedback: 0.000010, 0.005000, 0.500 + + + initial bound state configuration + nlm energy occup. val.el. d-band el. + 100 -0.8450E+02 1.00 1 0 + 200 -0.1625E+02 1.00 1 0 + 210 -0.5336E+01 3.00 1 0 + 300 -0.7812E+00 1.00 1 0 + 310 -0.2312E+00 1.00 1 0 + 100 -0.8450E+02 1.00 1 0 + 200 -0.1625E+02 1.00 1 0 + 210 -0.5336E+01 3.00 1 0 + 300 -0.7812E+00 1.00 1 0 + 310 -0.2312E+00 0.00 1 0 + + number of valence electrons: 13.0 + + initial potentials + + + + + ********************* iteration: 1 *********************** + + l = 0, 3 bound states + l = 1, 1 bound states + l = 0, 3 bound states + l = 1, 1 bound states + + + bound states + + 100 energy: -51.97833 iteration loops: 7 + 200 energy: -3.47892 iteration loops: 10 + 300 energy: -0.08955 iteration loops: 15 + 210 energy: -2.09653 iteration loops: 13 + 100 energy: -51.97833 iteration loops: 7 + 200 energy: -3.47892 iteration loops: 10 + 300 energy: -0.08955 iteration loops: 15 + 210 energy: -2.09653 iteration loops: 13 + + integr charges: total 12.0000000 valence: 12.0000000 0.0000000 + induced moment: 0.00000 + + energy terms + energy eigenvalue sum: -0.123673E+03 + kin: 0.175039E+03 0.175039E+03 coul: -0.451615E+03 exc: 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0.187132E+03 0.186409E+03 coul: -0.468433E+03 exc: -0.184789E+02 + + total energy: -0.2481140E+03 + valence energy: -0.2422917E+03 + + + + ********************* iteration: 3 *********************** + + l = 0, 5 bound states + l = 1, 3 bound states + l = 2, 1 bound states + l = 0, 5 bound states + l = 1, 3 bound states + l = 2, 1 bound states + + + bound states + + 100 energy: -55.36892 iteration loops: 5 + 200 energy: -4.29777 iteration loops: 5 + 300 energy: -0.36089 iteration loops: 7 + 210 energy: -2.91215 iteration loops: 6 + 310 energy: -0.16411 iteration loops: 8 + 100 energy: -55.36808 iteration loops: 5 + 200 energy: -4.29667 iteration loops: 5 + 300 energy: -0.34758 iteration loops: 7 + 210 energy: -2.91076 iteration loops: 6 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.137673E+03 + kin: 0.190704E+03 0.189800E+03 coul: -0.470290E+03 exc: -0.186975E+02 + + total energy: -0.2461560E+03 + valence energy: -0.2469787E+03 + + + + ********************* iteration: 4 *********************** + + l = 0, 5 bound states + l = 1, 3 bound states + l = 2, 1 bound states + l = 0, 4 bound states + l = 1, 3 bound states + + + bound states + + 100 energy: -55.55097 iteration loops: 4 + 200 energy: -4.20776 iteration loops: 4 + 300 energy: -0.35526 iteration loops: 7 + 210 energy: -2.81804 iteration loops: 5 + 310 energy: -0.15966 iteration loops: 6 + 100 energy: -55.54955 iteration loops: 4 + 200 energy: -4.20596 iteration loops: 4 + 300 energy: -0.33342 iteration loops: 6 + 210 energy: -2.81575 iteration loops: 5 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.137264E+03 + kin: 0.190734E+03 0.189832E+03 coul: -0.468741E+03 exc: -0.186828E+02 + + total energy: -0.2441225E+03 + valence energy: -0.2463262E+03 + + + + ********************* iteration: 5 *********************** + + l = 0, 4 bound states 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energy: -4.01239 iteration loops: 4 + 300 energy: -0.31424 iteration loops: 5 + 210 energy: -2.61641 iteration loops: 5 + 310 energy: -0.12716 iteration loops: 9 + 100 energy: -55.44954 iteration loops: 4 + 200 energy: -4.01021 iteration loops: 4 + 300 energy: -0.28628 iteration loops: 5 + 210 energy: -2.61358 iteration loops: 5 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.135341E+03 + kin: 0.189155E+03 0.188346E+03 coul: -0.465936E+03 exc: -0.185527E+02 + + total energy: -0.2423289E+03 + valence energy: -0.2431501E+03 + + + + ********************* iteration: 7 *********************** + + l = 0, 4 bound states + l = 1, 3 bound states + l = 0, 4 bound states + l = 1, 2 bound states + + + bound states + + 100 energy: -55.42092 iteration loops: 3 + 200 energy: -3.97283 iteration loops: 5 + 300 energy: -0.30360 iteration loops: 5 + 210 energy: -2.57639 iteration loops: 5 + 310 energy: -0.11875 iteration loops: 5 + 100 energy: -55.41915 iteration loops: 3 + 200 energy: -3.97066 iteration loops: 5 + 300 energy: -0.27518 iteration loops: 5 + 210 energy: -2.57357 iteration loops: 5 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.134931E+03 + kin: 0.188797E+03 0.188014E+03 coul: -0.465552E+03 exc: -0.185233E+02 + + total energy: -0.2421949E+03 + valence energy: -0.2424598E+03 + + + + ********************* iteration: 8 *********************** + + l = 0, 4 bound states + l = 1, 2 bound states + l = 0, 4 bound states + l = 1, 2 bound states + + + bound states + + 100 energy: -55.41596 iteration loops: 3 + 200 energy: -3.95882 iteration loops: 5 + 300 energy: -0.29885 iteration loops: 5 + 210 energy: -2.56284 iteration loops: 4 + 310 energy: -0.11484 iteration loops: 5 + 100 energy: -55.41421 iteration loops: 3 + 200 energy: -3.95669 iteration loops: 5 + 300 energy: -0.27046 iteration loops: 5 + 210 energy: -2.56007 iteration loops: 4 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.134799E+03 + kin: 0.188694E+03 0.187922E+03 coul: -0.465531E+03 exc: -0.185148E+02 + + total energy: -0.2422287E+03 + valence energy: -0.2422434E+03 + + + + ********************* iteration: 9 *********************** + + l = 0, 4 bound states + l = 1, 2 bound states + l = 0, 4 bound states + l = 1, 2 bound states + + + bound states + + 100 energy: -55.42156 iteration loops: 4 + 200 energy: -3.95653 iteration loops: 4 + 300 energy: -0.29725 iteration loops: 5 + 210 energy: -2.56125 iteration loops: 4 + 310 energy: -0.11332 iteration loops: 5 + 100 energy: -55.41983 iteration loops: 4 + 200 energy: -3.95443 iteration loops: 4 + 300 energy: -0.26899 iteration loops: 5 + 210 energy: -2.55852 iteration loops: 4 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.134791E+03 + kin: 0.188705E+03 0.187936E+03 coul: -0.465626E+03 exc: -0.185158E+02 + + total energy: -0.2422928E+03 + valence energy: -0.2422437E+03 + + + + ********************* iteration: 10 *********************** + + l = 0, 4 bound states + l = 1, 2 bound states + l = 0, 4 bound states + l = 1, 2 bound states + + + bound states + + 100 energy: -55.42793 iteration loops: 4 + 200 energy: -3.95770 iteration loops: 4 + 300 energy: -0.29690 iteration loops: 4 + 210 energy: -2.56301 iteration loops: 4 + 310 energy: -0.11279 iteration loops: 5 + 100 energy: -55.42622 iteration loops: 4 + 200 energy: -3.95562 iteration loops: 4 + 300 energy: -0.26872 iteration loops: 4 + 210 energy: -2.56031 iteration loops: 4 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.134816E+03 + kin: 0.188741E+03 0.187972E+03 coul: -0.465715E+03 exc: -0.185191E+02 + + total energy: -0.2423368E+03 + valence energy: -0.2422989E+03 + + + + ********************* iteration: 11 *********************** + + l = 0, 4 bound states + l = 1, 2 bound states + l = 0, 4 bound states + l = 1, 2 bound states + + + bound states + + 100 energy: -55.43163 iteration loops: 3 + 200 energy: -3.95890 iteration loops: 4 + 300 energy: -0.29685 iteration loops: 4 + 210 energy: -2.56458 iteration loops: 3 + 310 energy: -0.11256 iteration loops: 5 + 100 energy: -55.42992 iteration loops: 3 + 200 energy: -3.95682 iteration loops: 4 + 300 energy: -0.26871 iteration loops: 4 + 210 energy: -2.56189 iteration loops: 3 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.134835E+03 + kin: 0.188768E+03 0.187998E+03 coul: -0.465764E+03 exc: -0.185217E+02 + + total energy: -0.2423554E+03 + valence energy: -0.2423421E+03 + + + + ********************* iteration: 12 *********************** + + l = 0, 4 bound states + l = 1, 2 bound states + l = 0, 4 bound states + l = 1, 2 bound states + + + bound states + + 100 energy: -55.43277 iteration loops: 3 + 200 energy: -3.95934 iteration loops: 4 + 300 energy: -0.29679 iteration loops: 4 + 210 energy: -2.56521 iteration loops: 3 + 310 energy: -0.11238 iteration loops: 5 + 100 energy: -55.43107 iteration loops: 3 + 200 energy: -3.95727 iteration loops: 4 + 300 energy: -0.26864 iteration loops: 4 + 210 energy: -2.56252 iteration loops: 3 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.134841E+03 + kin: 0.188779E+03 0.188008E+03 coul: -0.465781E+03 exc: -0.185229E+02 + + total energy: -0.2423586E+03 + valence energy: -0.2423610E+03 + + + + ********************* iteration: 13 *********************** + + l = 0, 4 bound states + l = 1, 2 bound states + l = 0, 4 bound states + l = 1, 2 bound states + + + bound states + + 100 energy: -55.43252 iteration loops: 3 + 200 energy: -3.95924 iteration loops: 3 + 300 energy: -0.29667 iteration loops: 4 + 210 energy: -2.56520 iteration loops: 3 + 310 energy: -0.11222 iteration loops: 4 + 100 energy: -55.43081 iteration loops: 3 + 200 energy: -3.95717 iteration loops: 3 + 300 energy: -0.26851 iteration loops: 4 + 210 energy: -2.56251 iteration loops: 3 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.134840E+03 + kin: 0.188780E+03 0.188009E+03 coul: -0.465781E+03 exc: -0.185232E+02 + + total energy: -0.2423557E+03 + valence energy: -0.2423635E+03 + + + + ********************* iteration: 14 *********************** + + l = 0, 4 bound states + l = 1, 2 bound states + l = 0, 4 bound states + l = 1, 2 bound states + + + bound states + + 100 energy: -55.43184 iteration loops: 4 + 200 energy: -3.95896 iteration loops: 4 + 300 energy: -0.29655 iteration loops: 4 + 210 energy: -2.56494 iteration loops: 3 + 310 energy: -0.11208 iteration loops: 4 + 100 energy: -55.43013 iteration loops: 4 + 200 energy: -3.95688 iteration loops: 4 + 300 energy: -0.26838 iteration loops: 4 + 210 energy: -2.56225 iteration loops: 3 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.134836E+03 + kin: 0.188777E+03 0.188007E+03 coul: -0.465777E+03 exc: -0.185231E+02 + + total energy: -0.2423522E+03 + valence energy: -0.2423593E+03 + + + + ********************* iteration: 15 *********************** + + l = 0, 4 bound states + l = 1, 2 bound states + l = 0, 4 bound states + l = 1, 2 bound states + + + bound states + + 100 energy: -55.43124 iteration loops: 3 + 200 energy: -3.95870 iteration loops: 4 + 300 energy: -0.29644 iteration loops: 4 + 210 energy: -2.56469 iteration loops: 3 + 310 energy: -0.11199 iteration loops: 4 + 100 energy: -55.42953 iteration loops: 3 + 200 energy: -3.95663 iteration loops: 4 + 300 energy: -0.26827 iteration loops: 4 + 210 energy: -2.56199 iteration loops: 3 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.134833E+03 + kin: 0.188774E+03 0.188004E+03 coul: -0.465772E+03 exc: -0.185230E+02 + + total energy: -0.2423499E+03 + valence energy: -0.2423544E+03 + + + + ********************* iteration: 16 *********************** + + l = 0, 4 bound states + l = 1, 2 bound states + l = 0, 4 bound states + l = 1, 2 bound states + + + bound states + + 100 energy: -55.43086 iteration loops: 3 + 200 energy: -3.95854 iteration loops: 3 + 300 energy: -0.29638 iteration loops: 4 + 210 energy: -2.56452 iteration loops: 3 + 310 energy: -0.11193 iteration loops: 4 + 100 energy: -55.42915 iteration loops: 3 + 200 energy: -3.95646 iteration loops: 3 + 300 energy: -0.26820 iteration loops: 4 + 210 energy: -2.56183 iteration loops: 3 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.134831E+03 + kin: 0.188772E+03 0.188002E+03 coul: -0.465769E+03 exc: -0.185228E+02 + + total energy: -0.2423489E+03 + valence energy: -0.2423511E+03 + + + + ********************* iteration: 17 *********************** + + l = 0, 4 bound states + l = 1, 2 bound states + l = 0, 4 bound states + l = 1, 2 bound states + + + bound states + + 100 energy: -55.43068 iteration loops: 2 + 200 energy: -3.95846 iteration loops: 3 + 300 energy: -0.29634 iteration loops: 4 + 210 energy: -2.56445 iteration loops: 3 + 310 energy: -0.11190 iteration loops: 4 + 100 energy: -55.42897 iteration loops: 2 + 200 energy: -3.95639 iteration loops: 3 + 300 energy: -0.26817 iteration loops: 4 + 210 energy: -2.56176 iteration loops: 3 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.134830E+03 + kin: 0.188771E+03 0.188001E+03 coul: -0.465769E+03 exc: -0.185228E+02 + + total energy: -0.2423487E+03 + valence energy: -0.2423495E+03 + + + + ********************* iteration: 18 *********************** + + l = 0, 4 bound states + l = 1, 2 bound states + l = 0, 4 bound states + l = 1, 2 bound states + + + bound states + + 100 energy: -55.43062 iteration loops: 2 + 200 energy: -3.95843 iteration loops: 3 + 300 energy: -0.29633 iteration loops: 4 + 210 energy: -2.56442 iteration loops: 3 + 310 energy: -0.11188 iteration loops: 4 + 100 energy: -55.42891 iteration loops: 2 + 200 energy: -3.95636 iteration loops: 3 + 300 energy: -0.26815 iteration loops: 4 + 210 energy: -2.56173 iteration loops: 3 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.134829E+03 + kin: 0.188771E+03 0.188001E+03 coul: -0.465769E+03 exc: -0.185228E+02 + + total energy: -0.2423488E+03 + valence energy: -0.2423489E+03 + + + + ********************* iteration: 19 *********************** + + l = 0, 4 bound states + l = 1, 2 bound states + l = 0, 4 bound states + l = 1, 2 bound states + + + bound states + + 100 energy: -55.43060 iteration loops: 2 + 200 energy: -3.95843 iteration loops: 3 + 300 energy: -0.29632 iteration loops: 3 + 210 energy: -2.56442 iteration loops: 3 + 310 energy: -0.11188 iteration loops: 4 + 100 energy: -55.42889 iteration loops: 2 + 200 energy: -3.95636 iteration loops: 3 + 300 energy: -0.26814 iteration loops: 3 + 210 energy: -2.56173 iteration loops: 3 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.134829E+03 + kin: 0.188771E+03 0.188001E+03 coul: -0.465769E+03 exc: -0.185228E+02 + + total energy: -0.2423489E+03 + valence energy: -0.2423488E+03 + + + + ********************* iteration: 20 *********************** + + l = 0, 4 bound states + l = 1, 2 bound states + l = 0, 4 bound states + l = 1, 2 bound states + + + bound states + + 100 energy: -55.43060 iteration loops: 2 + 200 energy: -3.95844 iteration loops: 3 + 300 energy: -0.29632 iteration loops: 3 + 210 energy: -2.56443 iteration loops: 3 + 310 energy: -0.11188 iteration loops: 3 + 100 energy: -55.42889 iteration loops: 2 + 200 energy: -3.95636 iteration loops: 3 + 300 energy: -0.26814 iteration loops: 3 + 210 energy: -2.56174 iteration loops: 3 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.134829E+03 + kin: 0.188771E+03 0.188000E+03 coul: -0.465768E+03 exc: -0.185228E+02 + + total energy: -0.2423490E+03 + valence energy: -0.2423489E+03 + + + + ********************* iteration: 21 *********************** + + l = 0, 4 bound states + l = 1, 2 bound states + l = 0, 4 bound states + l = 1, 2 bound states + + + bound states + + 100 energy: -55.43061 iteration loops: 7 + 200 energy: -3.95844 iteration loops: 3 + 300 energy: -0.29632 iteration loops: 3 + 210 energy: -2.56443 iteration loops: 3 + 310 energy: -0.11188 iteration loops: 3 + 100 energy: -55.42890 iteration loops: 2 + 200 energy: -3.95637 iteration loops: 3 + 300 energy: -0.26814 iteration loops: 3 + 210 energy: -2.56174 iteration loops: 3 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.134829E+03 + kin: 0.188771E+03 0.188000E+03 coul: -0.465769E+03 exc: -0.185228E+02 + + total energy: -0.2423491E+03 + valence energy: -0.2423490E+03 + + + + ********************* iteration: 22 *********************** + + l = 0, 4 bound states + l = 1, 2 bound states + l = 0, 4 bound states + l = 1, 2 bound states + + + bound states + + 100 energy: -55.43061 iteration loops: 2 + 200 energy: -3.95844 iteration loops: 3 + 300 energy: -0.29632 iteration loops: 3 + 210 energy: -2.56444 iteration loops: 3 + 310 energy: -0.11188 iteration loops: 3 + 100 energy: -55.42890 iteration loops: 2 + 200 energy: -3.95637 iteration loops: 3 + 300 energy: -0.26815 iteration loops: 3 + 210 energy: -2.56174 iteration loops: 3 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.134829E+03 + kin: 0.188771E+03 0.188000E+03 coul: -0.465769E+03 exc: -0.185228E+02 + + total energy: -0.2423491E+03 + valence energy: -0.2423491E+03 + + + + ********************* iteration: 23 *********************** + + l = 0, 4 bound states + l = 1, 2 bound states + l = 0, 4 bound states + l = 1, 2 bound states + + + bound states + + 100 energy: -55.43061 iteration loops: 2 + 200 energy: -3.95844 iteration loops: 3 + 300 energy: -0.29632 iteration loops: 3 + 210 energy: -2.56444 iteration loops: 3 + 310 energy: -0.11188 iteration loops: 3 + 100 energy: -55.42890 iteration loops: 2 + 200 energy: -3.95637 iteration loops: 3 + 300 energy: -0.26815 iteration loops: 3 + 210 energy: -2.56174 iteration loops: 3 + + integr charges: total 13.0000001 valence: 13.0000001 0.0000000 + induced moment: 1.00000 + + energy terms + energy eigenvalue sum: -0.134829E+03 + kin: 0.188771E+03 0.188000E+03 coul: -0.465769E+03 exc: -0.185228E+02 + + total energy: -0.2423491E+03 + valence energy: -0.2423491E+03 -- cgit v1.2.3