+------------------------------------+ | EXCITING version 00.07.058 started | +------------------------------------+ +------------------------------------------------+ | Ground state run starting from atomic desities | +------------------------------------------------+ Lattice vectors : 5.345100000 5.345100000 0.0000000000E+00 5.345100000 0.0000000000E+00 5.345100000 0.0000000000E+00 5.345100000 5.345100000 Reciprocal lattice vectors : 0.5877518949 0.5877518949 -0.5877518949 0.5877518949 -0.5877518949 0.5877518949 -0.5877518949 0.5877518949 0.5877518949 Unit cell volume : 305.4200190 Species : 1, germanium parameters loaded from : Ge.in nuclear charge : -32.00000000 electronic charge : 32.00000000 atomic mass : 132359.9329 muffin-tin radius : 2.000000000 number of radial points in muffin-tin : 641 atomic position (lattice), magnetic field (Cartesian) : 1 0.00000000 0.00000000 0.00000000, 0.000000 0.000000 0.000000 2 0.25000000 0.25000000 0.25000000, 0.000000 0.000000 0.000000 Number of Bravais lattice symmetries : 48 Number of crystal symmetries : 24 k-point grid : 10 10 10 k-point offset : 0.2500000000 0.2500000000 0.7500000000 k-point set is reduced with crystal symmetries Total number of k-points : 550 Smallest muffin-tin radius times maximum |G+k| : 7.000000000 Maximum |G+k| for APW functions : 3.500000000 Maximum |G| for potential and density : 12.00000000 G-vector mesh sizes : 32 32 32 Total number of G-vectors : 8873 Maximum angular momentum for APW functions : 10 potential and density : 8 inner part of muffin-tin density : 3 computing Hamiltonial matrix elements : 4 Total core charge : 36.00000000 Total valence charge : 28.00000000 Total excess charge : 0.0000000000E+00 Total charge : 64.00000000 Number of empty states : 50 Total number of valance states : 65 Total number of local-orbitals : 18 Exchange-correlation type : 3 Perdew-Wang/Ceperley-Alder, Phys. Rev. B 45, 13244 (1992) Spin treatment : universal magnetisation axis with spin-orbit coupling Smearing scheme : Gaussian Smearing width : 0.1000000000E-01 +------------------------------+ | Self-consistent loop started | +------------------------------+ +--------------------------+ | Iteration number : 1 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.388024157 2.388024157 muffin-tins species 1 atom 1 : 14.80598792 14.80598792 species 1 atom 2 : 14.80598792 14.80598792 total in muffin-tins : 29.61197584 29.61197584 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1374657614 sum of eigenvalues : -2416.853919 electronic kinetic : 4277.238521 Coulomb potential : -6491.571049 Madelung : -5062.381885 exchange potential : -196.2255870 correlation potential : -6.295803346 exchange : -147.1691902 correlation : -5.736073527 total : -4183.834152 +--------------------------+ | Iteration number : 2 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.382583072 2.382583072 muffin-tins species 1 atom 1 : 14.80870846 14.80870846 species 1 atom 2 : 14.80870846 14.80870846 total in muffin-tins : 29.61741693 29.61741693 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1447573049 sum of eigenvalues : -2417.919773 electronic kinetic : 4276.198864 Coulomb potential : -6491.344973 Madelung : -5065.623467 exchange potential : -196.4740361 correlation potential : -6.299627275 exchange : -147.3555271 correlation : -5.739765109 total : -4188.192382 Change in total energy (target) : 3.704495668 ( 0.1000000000E-03) +--------------------------+ | Iteration number : 3 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.379987597 2.379987597 muffin-tins species 1 atom 1 : 14.81000620 14.81000620 species 1 atom 2 : 14.81000620 14.81000620 total in muffin-tins : 29.62001240 29.62001240 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1532203243 sum of eigenvalues : -2418.567558 electronic kinetic : 4275.614839 Coulomb potential : -6491.223885 Madelung : -5067.993221 exchange potential : -196.6561417 correlation potential : -6.302369847 exchange : -147.4921063 correlation : -5.742414680 total : -4191.224846 Change in total energy (target) : 3.133268629 ( 0.1000000000E-03) +--------------------------+ | Iteration number : 4 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.380087660 2.380087660 muffin-tins species 1 atom 1 : 14.80995617 14.80995617 species 1 atom 2 : 14.80995617 14.80995617 total in muffin-tins : 29.61991234 29.61991234 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1624930205 sum of eigenvalues : -2418.789303 electronic kinetic : 4275.470907 Coulomb potential : -6491.187079 Madelung : -5069.450011 exchange potential : -196.7691204 correlation potential : -6.304010022 exchange : -147.5768403 correlation : -5.744001473 total : -4192.893485 Change in total energy (target) : 1.888333361 ( 0.1000000000E-03) +--------------------------+ | Iteration number : 5 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.382113713 2.382113713 muffin-tins species 1 atom 1 : 14.80894314 14.80894314 species 1 atom 2 : 14.80894314 14.80894314 total in muffin-tins : 29.61788629 29.61788629 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1719381170 sum of eigenvalues : -2418.678245 electronic kinetic : 4275.644249 Coulomb potential : -6491.191852 Madelung : -5070.157406 exchange potential : -196.8258679 correlation potential : -6.304775245 exchange : -147.6194009 correlation : -5.744744287 total : -4193.473228 Change in total energy (target) : 0.7760315185 ( 0.1000000000E-03) +--------------------------+ | Iteration number : 6 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.384282062 2.384282062 muffin-tins species 1 atom 1 : 14.80785897 14.80785897 species 1 atom 2 : 14.80785897 14.80785897 total in muffin-tins : 29.61571794 29.61571794 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1791212124 sum of eigenvalues : -2418.474578 electronic kinetic : 4275.907343 Coulomb potential : -6491.225865 Madelung : -5070.462274 exchange potential : -196.8509867 correlation potential : -6.305069311 exchange : -147.6382400 correlation : -5.745031567 total : -4193.551135 Change in total energy (target) : 0.1826256392 ( 0.1000000000E-03) +--------------------------+ | Iteration number : 7 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.386213152 2.386213152 muffin-tins species 1 atom 1 : 14.80689342 14.80689342 species 1 atom 2 : 14.80689342 14.80689342 total in muffin-tins : 29.61378685 29.61378685 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1843916866 sum of eigenvalues : -2418.245541 electronic kinetic : 4276.187670 Coulomb potential : -6491.270460 Madelung : -5070.534782 exchange potential : -196.8576535 correlation potential : -6.305097662 exchange : -147.6432401 correlation : -5.745061580 total : -4193.370644 Change in total energy (target) : 0.1808116402 ( 0.1000000000E-03) +--------------------------+ | Iteration number : 8 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.387802369 2.387802369 muffin-tins species 1 atom 1 : 14.80609882 14.80609882 species 1 atom 2 : 14.80609882 14.80609882 total in muffin-tins : 29.61219763 29.61219763 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1882472176 sum of eigenvalues : -2418.018262 electronic kinetic : 4276.457999 Coulomb potential : -6491.317254 Madelung : -5070.478723 exchange potential : -196.8540220 correlation potential : -6.304984785 exchange : -147.6405165 correlation : -5.744954588 total : -4193.064822 Change in total energy (target) : 0.2870698115 ( 0.1000000000E-03) +--------------------------+ | Iteration number : 9 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.388984260 2.388984260 muffin-tins species 1 atom 1 : 14.80550787 14.80550787 species 1 atom 2 : 14.80550787 14.80550787 total in muffin-tins : 29.61101574 29.61101574 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1910458977 sum of eigenvalues : -2417.822094 electronic kinetic : 4276.686890 Coulomb potential : -6491.356677 Madelung : -5070.387820 exchange potential : -196.8474639 correlation potential : -6.304842542 exchange : -147.6355979 correlation : -5.744818681 total : -4192.759685 Change in total energy (target) : 0.3024270118 ( 0.1000000000E-03) +--------------------------+ | Iteration number : 10 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.389667228 2.389667228 muffin-tins species 1 atom 1 : 14.80516639 14.80516639 species 1 atom 2 : 14.80516639 14.80516639 total in muffin-tins : 29.61033277 29.61033277 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1930347403 sum of eigenvalues : -2417.694983 electronic kinetic : 4276.835318 Coulomb potential : -6491.380282 Madelung : -5070.355074 exchange potential : -196.8452367 correlation potential : -6.304782455 exchange : -147.6339275 correlation : -5.744761555 total : -4192.588586 Change in total energy (target) : 0.1907984383 ( 0.1000000000E-03) +--------------------------+ | Iteration number : 11 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.390072978 2.390072978 muffin-tins species 1 atom 1 : 14.80496351 14.80496351 species 1 atom 2 : 14.80496351 14.80496351 total in muffin-tins : 29.60992702 29.60992702 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1944542912 sum of eigenvalues : -2417.610796 electronic kinetic : 4276.932438 Coulomb potential : -6491.393676 Madelung : -5070.346216 exchange potential : -196.8447992 correlation potential : -6.304759793 exchange : -147.6335994 correlation : -5.744740233 total : -4192.488955 Change in total energy (target) : 0.1133062758 ( 0.1000000000E-03) +--------------------------+ | Iteration number : 12 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.390329435 2.390329435 muffin-tins species 1 atom 1 : 14.80483528 14.80483528 species 1 atom 2 : 14.80483528 14.80483528 total in muffin-tins : 29.60967056 29.60967056 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1954733917 sum of eigenvalues : -2417.551560 electronic kinetic : 4277.000023 Coulomb potential : -6491.402097 Madelung : -5070.342908 exchange potential : -196.8447376 correlation potential : -6.304748717 exchange : -147.6335532 correlation : -5.744729901 total : -4192.422216 Change in total energy (target) : 0.7372349607E-01 ( 0.1000000000E-03) +--------------------------+ | Iteration number : 13 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.390498711 2.390498711 muffin-tins species 1 atom 1 : 14.80475064 14.80475064 species 1 atom 2 : 14.80475064 14.80475064 total in muffin-tins : 29.60950129 29.60950129 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1962064665 sum of eigenvalues : -2417.509027 electronic kinetic : 4277.047228 Coulomb potential : -6491.406811 Madelung : -5070.340161 exchange potential : -196.8447013 correlation potential : -6.304741796 exchange : -147.6335260 correlation : -5.744723457 total : -4192.374589 Change in total energy (target) : 0.5154179821E-01 ( 0.1000000000E-03) +--------------------------+ | Iteration number : 14 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.390608715 2.390608715 muffin-tins species 1 atom 1 : 14.80469564 14.80469564 species 1 atom 2 : 14.80469564 14.80469564 total in muffin-tins : 29.60939129 29.60939129 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1967340201 sum of eigenvalues : -2417.478413 electronic kinetic : 4277.080999 Coulomb potential : -6491.409969 Madelung : -5070.338500 exchange potential : -196.8447045 correlation potential : -6.304737767 exchange : -147.6335284 correlation : -5.744719723 total : -4192.340734 Change in total energy (target) : 0.3650815967E-01 ( 0.1000000000E-03) +--------------------------+ | Iteration number : 15 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.390679500 2.390679500 muffin-tins species 1 atom 1 : 14.80466025 14.80466025 species 1 atom 2 : 14.80466025 14.80466025 total in muffin-tins : 29.60932050 29.60932050 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1971138441 sum of eigenvalues : -2417.456274 electronic kinetic : 4277.105693 Coulomb potential : -6491.412498 Madelung : -5070.337721 exchange potential : -196.8447340 correlation potential : -6.304735539 exchange : -147.6335505 correlation : -5.744717673 total : -4192.316544 Change in total energy (target) : 0.2603728386E-01 ( 0.1000000000E-03) +--------------------------+ | Iteration number : 16 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.390728159 2.390728159 muffin-tins species 1 atom 1 : 14.80463592 14.80463592 species 1 atom 2 : 14.80463592 14.80463592 total in muffin-tins : 29.60927184 29.60927184 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1973873640 sum of eigenvalues : -2417.440182 electronic kinetic : 4277.123103 Coulomb potential : -6491.413827 Madelung : -5070.336567 exchange potential : -196.8447241 correlation potential : -6.304733730 exchange : -147.6335431 correlation : -5.744715995 total : -4192.298637 Change in total energy (target) : 0.1912685901E-01 ( 0.1000000000E-03) +--------------------------+ | Iteration number : 17 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.390759416 2.390759416 muffin-tins species 1 atom 1 : 14.80462029 14.80462029 species 1 atom 2 : 14.80462029 14.80462029 total in muffin-tins : 29.60924058 29.60924058 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1975841637 sum of eigenvalues : -2417.428575 electronic kinetic : 4277.135823 Coulomb potential : -6491.414931 Madelung : -5070.336014 exchange potential : -196.8447352 correlation potential : -6.304732818 exchange : -147.6335514 correlation : -5.744715159 total : -4192.285923 Change in total energy (target) : 0.1367617596E-01 ( 0.1000000000E-03) +--------------------------+ | Iteration number : 18 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.390780051 2.390780051 muffin-tins species 1 atom 1 : 14.80460997 14.80460997 species 1 atom 2 : 14.80460997 14.80460997 total in muffin-tins : 29.60921995 29.60921995 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1977257590 sum of eigenvalues : -2417.420152 electronic kinetic : 4277.145115 Coulomb potential : -6491.415788 Madelung : -5070.335644 exchange potential : -196.8447456 correlation potential : -6.304732272 exchange : -147.6335592 correlation : -5.744714661 total : -4192.276697 Change in total energy (target) : 0.9892994006E-02 ( 0.1000000000E-03) +--------------------------+ | Iteration number : 19 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.390796669 2.390796669 muffin-tins species 1 atom 1 : 14.80460167 14.80460167 species 1 atom 2 : 14.80460167 14.80460167 total in muffin-tins : 29.60920333 29.60920333 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1978275694 sum of eigenvalues : -2417.414032 electronic kinetic : 4277.151118 Coulomb potential : -6491.415707 Madelung : -5070.334553 exchange potential : -196.8447120 correlation potential : -6.304731419 exchange : -147.6335340 correlation : -5.744713858 total : -4192.269536 Change in total energy (target) : 0.7570953845E-02 ( 0.1000000000E-03) +--------------------------+ | Iteration number : 20 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.390806078 2.390806078 muffin-tins species 1 atom 1 : 14.80459696 14.80459696 species 1 atom 2 : 14.80459696 14.80459696 total in muffin-tins : 29.60919392 29.60919392 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1979005889 sum of eigenvalues : -2417.409704 electronic kinetic : 4277.155729 Coulomb potential : -6491.415981 Madelung : -5070.334351 exchange potential : -196.8447203 correlation potential : -6.304731294 exchange : -147.6335402 correlation : -5.744713750 total : -4192.264866 Change in total energy (target) : 0.5105167082E-02 ( 0.1000000000E-03) +--------------------------+ | Iteration number : 21 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.390811909 2.390811909 muffin-tins species 1 atom 1 : 14.80459405 14.80459405 species 1 atom 2 : 14.80459405 14.80459405 total in muffin-tins : 29.60918809 29.60918809 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1979530292 sum of eigenvalues : -2417.406551 electronic kinetic : 4277.159284 Coulomb potential : -6491.416371 Madelung : -5070.334325 exchange potential : -196.8447329 correlation potential : -6.304731297 exchange : -147.6335497 correlation : -5.744713761 total : -4192.261489 Change in total energy (target) : 0.3635992307E-02 ( 0.1000000000E-03) +--------------------------+ | Iteration number : 22 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.390816239 2.390816239 muffin-tins species 1 atom 1 : 14.80459188 14.80459188 species 1 atom 2 : 14.80459188 14.80459188 total in muffin-tins : 29.60918376 29.60918376 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1979906621 sum of eigenvalues : -2417.404240 electronic kinetic : 4277.161855 Coulomb potential : -6491.416628 Madelung : -5070.334215 exchange potential : -196.8447357 correlation potential : -6.304731220 exchange : -147.6335518 correlation : -5.744713693 total : -4192.258940 Change in total energy (target) : 0.2712749114E-02 ( 0.1000000000E-03) +--------------------------+ | Iteration number : 23 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.390819314 2.390819314 muffin-tins species 1 atom 1 : 14.80459034 14.80459034 species 1 atom 2 : 14.80459034 14.80459034 total in muffin-tins : 29.60918069 29.60918069 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1980176079 sum of eigenvalues : -2417.402568 electronic kinetic : 4277.163701 Coulomb potential : -6491.416801 Madelung : -5070.334094 exchange potential : -196.8447369 correlation potential : -6.304731165 exchange : -147.6335527 correlation : -5.744713643 total : -4192.257060 Change in total energy (target) : 0.2004491897E-02 ( 0.1000000000E-03) +--------------------------+ | Iteration number : 24 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.390819187 2.390819187 muffin-tins species 1 atom 1 : 14.80459041 14.80459041 species 1 atom 2 : 14.80459041 14.80459041 total in muffin-tins : 29.60918081 29.60918081 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1980368702 sum of eigenvalues : -2417.401363 electronic kinetic : 4277.165661 Coulomb potential : -6491.417522 Madelung : -5070.334682 exchange potential : -196.8447713 correlation potential : -6.304731548 exchange : -147.6335785 correlation : -5.744714015 total : -4192.256074 Change in total energy (target) : 0.1138797645E-02 ( 0.1000000000E-03) +--------------------------+ | Iteration number : 25 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.390821463 2.390821463 muffin-tins species 1 atom 1 : 14.80458927 14.80458927 species 1 atom 2 : 14.80458927 14.80458927 total in muffin-tins : 29.60917854 29.60917854 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1980507217 sum of eigenvalues : -2417.400404 electronic kinetic : 4277.166652 Coulomb potential : -6491.417567 Madelung : -5070.334415 exchange potential : -196.8447575 correlation potential : -6.304731310 exchange : -147.6335681 correlation : -5.744713787 total : -4192.254828 Change in total energy (target) : 0.1229870666E-02 ( 0.1000000000E-03) +--------------------------+ | Iteration number : 26 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.390822751 2.390822751 muffin-tins species 1 atom 1 : 14.80458862 14.80458862 species 1 atom 2 : 14.80458862 14.80458862 total in muffin-tins : 29.60917725 29.60917725 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1980605232 sum of eigenvalues : -2417.399758 electronic kinetic : 4277.167338 Coulomb potential : -6491.417609 Madelung : -5070.334344 exchange potential : -196.8447554 correlation potential : -6.304731264 exchange : -147.6335665 correlation : -5.744713744 total : -4192.254091 Change in total energy (target) : 0.8111245959E-03 ( 0.1000000000E-03) +--------------------------+ | Iteration number : 27 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.390827996 2.390827996 muffin-tins species 1 atom 1 : 14.80458600 14.80458600 species 1 atom 2 : 14.80458600 14.80458600 total in muffin-tins : 29.60917200 29.60917200 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1980674704 sum of eigenvalues : -2417.399297 electronic kinetic : 4277.166609 Coulomb potential : -6491.416485 Madelung : -5070.332999 exchange potential : -196.8446904 correlation potential : -6.304730454 exchange : -147.6335178 correlation : -5.744712963 total : -4192.252863 Change in total energy (target) : 0.1165076690E-02 ( 0.1000000000E-03) +--------------------------+ | Iteration number : 28 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.390827209 2.390827209 muffin-tins species 1 atom 1 : 14.80458640 14.80458640 species 1 atom 2 : 14.80458640 14.80458640 total in muffin-tins : 29.60917279 29.60917279 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1980721951 sum of eigenvalues : -2417.399144 electronic kinetic : 4277.166870 Coulomb potential : -6491.416566 Madelung : -5070.333361 exchange potential : -196.8447173 correlation potential : -6.304730865 exchange : -147.6335380 correlation : -5.744713361 total : -4192.253025 Change in total energy (target) : 0.3116829669E-03 ( 0.1000000000E-03) +--------------------------+ | Iteration number : 29 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.390831803 2.390831803 muffin-tins species 1 atom 1 : 14.80458410 14.80458410 species 1 atom 2 : 14.80458410 14.80458410 total in muffin-tins : 29.60916820 29.60916820 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1980756631 sum of eigenvalues : -2417.398946 electronic kinetic : 4277.165894 Coulomb potential : -6491.415453 Madelung : -5070.332121 exchange potential : -196.8446568 correlation potential : -6.304730126 exchange : -147.6334926 correlation : -5.744712648 total : -4192.252159 Change in total energy (target) : 0.7827197045E-03 ( 0.1000000000E-03) +--------------------------+ | Iteration number : 30 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.390827590 2.390827590 muffin-tins species 1 atom 1 : 14.80458621 14.80458621 species 1 atom 2 : 14.80458621 14.80458621 total in muffin-tins : 29.60917241 29.60917241 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1980779449 sum of eigenvalues : -2417.398937 electronic kinetic : 4277.166910 Coulomb potential : -6491.416388 Madelung : -5070.333397 exchange potential : -196.8447274 correlation potential : -6.304731069 exchange : -147.6335456 correlation : -5.744713557 total : -4192.252941 Change in total energy (target) : 0.7820108844E-03 ( 0.1000000000E-03) +--------------------------+ | Iteration number : 31 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.390828089 2.390828089 muffin-tins species 1 atom 1 : 14.80458596 14.80458596 species 1 atom 2 : 14.80458596 14.80458596 total in muffin-tins : 29.60917191 29.60917191 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1980797427 sum of eigenvalues : -2417.398854 electronic kinetic : 4277.167051 Coulomb potential : -6491.416442 Madelung : -5070.333423 exchange potential : -196.8447313 correlation potential : -6.304731105 exchange : -147.6335485 correlation : -5.744713593 total : -4192.252855 Change in total energy (target) : 0.1898434889E-03 ( 0.1000000000E-03) +--------------------------+ | Iteration number : 32 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.390828560 2.390828560 muffin-tins species 1 atom 1 : 14.80458572 14.80458572 species 1 atom 2 : 14.80458572 14.80458572 total in muffin-tins : 29.60917144 29.60917144 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1980810023 sum of eigenvalues : -2417.398778 electronic kinetic : 4277.167158 Coulomb potential : -6491.416475 Madelung : -5070.333414 exchange potential : -196.8447309 correlation potential : -6.304731085 exchange : -147.6335482 correlation : -5.744713573 total : -4192.252755 Change in total energy (target) : 0.1135544877E-03 ( 0.1000000000E-03) +--------------------------+ | Iteration number : 33 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.390828933 2.390828933 muffin-tins species 1 atom 1 : 14.80458553 14.80458553 species 1 atom 2 : 14.80458553 14.80458553 total in muffin-tins : 29.60917107 29.60917107 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1980818677 sum of eigenvalues : -2417.398711 electronic kinetic : 4277.167236 Coulomb potential : -6491.416488 Madelung : -5070.333388 exchange potential : -196.8447281 correlation potential : -6.304731035 exchange : -147.6335461 correlation : -5.744713526 total : -4192.252656 Change in total energy (target) : 0.1013762690E-03 ( 0.1000000000E-03) +--------------------------+ | Iteration number : 34 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.390829179 2.390829179 muffin-tins species 1 atom 1 : 14.80458541 14.80458541 species 1 atom 2 : 14.80458541 14.80458541 total in muffin-tins : 29.60917082 29.60917082 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1980824510 sum of eigenvalues : -2417.398653 electronic kinetic : 4277.167290 Coulomb potential : -6491.416487 Madelung : -5070.333313 exchange potential : -196.8447242 correlation potential : -6.304730976 exchange : -147.6335432 correlation : -5.744713469 total : -4192.252524 Change in total energy (target) : 0.1275139089E-03 ( 0.1000000000E-03) +--------------------------+ | Iteration number : 35 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.390829320 2.390829320 muffin-tins species 1 atom 1 : 14.80458534 14.80458534 species 1 atom 2 : 14.80458534 14.80458534 total in muffin-tins : 29.60917068 29.60917068 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1980828407 sum of eigenvalues : -2417.398605 electronic kinetic : 4277.167325 Coulomb potential : -6491.416479 Madelung : -5070.333259 exchange potential : -196.8447204 correlation potential : -6.304730924 exchange : -147.6335403 correlation : -5.744713418 total : -4192.252428 Change in total energy (target) : 0.1007840320E-03 ( 0.1000000000E-03) +--------------------------+ | Iteration number : 36 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.390829389 2.390829389 muffin-tins species 1 atom 1 : 14.80458531 14.80458531 species 1 atom 2 : 14.80458531 14.80458531 total in muffin-tins : 29.60917061 29.60917061 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1980830998 sum of eigenvalues : -2417.398569 electronic kinetic : 4277.167347 Coulomb potential : -6491.416467 Madelung : -5070.333218 exchange potential : -196.8447175 correlation potential : -6.304730886 exchange : -147.6335381 correlation : -5.744713381 total : -4192.252357 Change in total energy (target) : 0.7531310468E-04 ( 0.1000000000E-03) Energy convergence target achieved +--------------------------+ | Iteration number : 37 | +--------------------------+ Charges : core : 36.00000000 valence : 28.00000000 interstitial : 2.390829408 2.390829408 muffin-tins species 1 atom 1 : 14.80458530 14.80458530 species 1 atom 2 : 14.80458530 14.80458530 total in muffin-tins : 29.60917059 29.60917059 total : 32.00000000 32.00000000 total spin moment (mu_B) : 0.0000000000E+00 Energies : Fermi : 0.1980832691 sum of eigenvalues : -2417.398544 electronic kinetic : 4277.167360 Coulomb potential : -6491.416457 Madelung : -5070.333175 exchange potential : -196.8447156 correlation potential : -6.304730864 exchange : -147.6335367 correlation : -5.744713360 total : -4192.252294 Forces : species 1 atom 1 : Hellmann-Feynman : 0.00000000 0.00000000 0.00000000 core : 0.00000000 0.00000000 0.00000000 IBS : 0.00000000 0.00000000 0.00000000 total : 0.00000000 0.00000000 0.00000000 total magnitude : 0.00000000 species 1 atom 2 : Hellmann-Feynman : 0.00000000 0.00000000 0.00000000 core : 0.00000000 0.00000000 0.00000000 IBS : 0.00000000 0.00000000 0.00000000 total : 0.00000000 0.00000000 0.00000000 total magnitude : 0.00000000 +------------------------------+ | Self-consistent loop stopped | +------------------------------+ Timings (seconds) : Hamiltonian and overlap matrix setup : 11688.90 first variational diagonalisation : 13566.34 charge density calculation : 195560.38 potential calculation : 201.91 second variational calculation : 595226.39 total : 821041.81 +------------------------------------+ | EXCITING version 00.07.058 stopped | +------------------------------------+