******************************** Grid ******************************** Simulation Box: Type = parallelepiped Lengths [A] = ( 2.725, 2.725, 2.725) Octopus will run in 3 dimension(s). Octopus will treat the system as periodic in 3 dimension(s). Lattice Vectors [A] 5.450530 0.000000 0.000000 0.000000 5.450530 0.000000 0.000000 0.000000 5.450530 Cell volume = 161.9259 [A^3] Reciprocal-Lattice Vectors [A^-1] 1.152766 0.000000 0.000000 0.000000 1.152766 0.000000 0.000000 0.000000 1.152766 Main mesh: Spacing [A] = ( 0.321, 0.321, 0.321) volume/point [A^3] = 0.03296 # inner mesh = 4913 # total mesh = 12729 Grid Cutoff [eV] = 365.799424 Grid Cutoff [Ry] = 26.885764 ********************************************************************** ********************** Brillouin zone sampling *********************** Dimensions of the k-point grid = 4 2 2 Total number of k-points = 16 Number of symmetry-reduced k-points = 7 List of k-points: ik k_x k_y k_z Weight --------------------------------------------------------- 1 0.0000 0.0000 0.0000 0.0625 2 0.0000 0.5000 0.0000 0.1875 3 0.2500 0.0000 0.0000 0.1250 4 0.0000 0.5000 0.5000 0.1875 5 0.2500 0.5000 0.0000 0.2500 6 0.2500 0.5000 0.5000 0.1250 7 0.5000 0.5000 0.5000 0.0625 ********************************************************************** **************************** Theory Level **************************** Input: [TheoryLevel = dft] Exchange-correlation: Exchange Slater exchange (LDA) [1] PAM Dirac, Proceedings of the Cambridge Philosophical Society 26, 376 (1930) [2] F Bloch, Zeitschrift fuer Physik 57, 545 (1929) Correlation Perdew & Zunger (Modified) (LDA) [1] Perdew and Zunger, Phys. Rev. B 23, 5048 (1981) [2] Modified to improve the matching between the low- and high-rs parts Input: [SICCorrection = sic_none] ********************************************************************** SCF converged in 11 iterations Some of the states are not fully converged! Eigenvalues [eV] #st Spin Eigenvalue Occupation #k = 1, k = ( 0.000000, 0.000000, 0.000000) 1 up -7.855971 1.000000 1 dn -7.855975 1.000000 2 up -3.757107 1.000000 2 dn -3.757116 1.000000 3 up -3.754618 1.000000 3 dn -3.754617 1.000000 4 up -3.754172 1.000000 4 dn -3.754171 1.000000 5 up -3.753750 1.000000 5 dn -3.753748 1.000000 6 up -3.752997 1.000000 6 dn -3.753006 1.000000 7 up -3.752552 1.000000 7 dn -3.752561 1.000000 8 up 1.128069 1.000000 8 dn 1.128066 1.000000 9 up 1.128103 1.000000 9 dn 1.128100 1.000000 10 up 1.130772 1.000000 10 dn 1.130769 1.000000 11 up 1.130873 1.000000 11 dn 1.130869 1.000000 12 up 1.133795 1.000000 12 dn 1.133791 1.000000 13 up 1.133813 1.000000 13 dn 1.133810 1.000000 14 up 3.975284 1.000000 14 dn 3.975281 1.000000 15 up 3.980614 1.000000 15 dn 3.980610 1.000000 16 up 3.986039 1.000000 16 dn 3.986035 1.000000 17 up 4.664170 0.000000 17 dn 4.664256 0.000000 #k = 2, k = ( 0.000000, 0.500000, 0.000000) 1 up -6.786212 1.000000 1 dn -6.786215 1.000000 2 up -6.783878 1.000000 2 dn -6.783881 1.000000 3 up -3.588251 1.000000 3 dn -3.588260 1.000000 4 up -3.586619 1.000000 4 dn -3.586618 1.000000 5 up -3.586617 1.000000 5 dn -3.586615 1.000000 6 up -3.585068 1.000000 6 dn -3.585077 1.000000 7 up 0.127273 1.000000 7 dn 0.127271 1.000000 8 up 0.127656 1.000000 8 dn 0.127653 1.000000 9 up 0.127661 1.000000 9 dn 0.127658 1.000000 10 up 0.128036 1.000000 10 dn 0.128035 1.000000 11 up 0.491489 1.000000 11 dn 0.491485 1.000000 12 up 0.491673 1.000000 12 dn 0.491668 1.000000 13 up 2.091231 1.000000 13 dn 2.091227 1.000000 14 up 2.091421 1.000000 14 dn 2.091418 1.000000 15 up 2.093989 1.000000 15 dn 2.093986 1.000000 16 up 2.094162 1.000000 16 dn 2.094159 1.000000 17 up 5.081241 0.000000 17 dn 5.081909 0.000000 #k = 3, k = ( 0.250000, 0.000000, 0.000000) 1 up -7.585860 1.000000 1 dn -7.585863 1.000000 2 up -5.486009 1.000000 2 dn -5.486012 1.000000 3 up -3.675862 1.000000 3 dn -3.675871 1.000000 4 up -3.674534 1.000000 4 dn -3.674533 1.000000 5 up -3.674208 1.000000 5 dn -3.674207 1.000000 6 up -3.672959 1.000000 6 dn -3.672968 1.000000 7 up -1.707486 1.000000 7 dn -1.707490 1.000000 8 up 0.563382 1.000000 8 dn 0.563380 1.000000 9 up 0.563466 1.000000 9 dn 0.563463 1.000000 10 up 0.564866 1.000000 10 dn 0.564863 1.000000 11 up 0.564946 1.000000 11 dn 0.564943 1.000000 12 up 1.379093 1.000000 12 dn 1.379090 1.000000 13 up 1.379648 1.000000 13 dn 1.379645 1.000000 14 up 2.643526 1.000000 14 dn 2.643522 1.000000 15 up 3.176200 1.000000 15 dn 3.176196 1.000000 16 up 3.179062 1.000000 16 dn 3.179058 1.000000 17 up 4.565257 0.000000 17 dn 4.565256 0.000000 #k = 4, k = ( 0.000000, 0.500000, 0.500000) 1 up -5.832804 1.000000 1 dn -5.832808 1.000000 2 up -5.828984 1.000000 2 dn -5.828988 1.000000 3 up -5.828961 1.000000 3 dn -5.828965 1.000000 4 up -5.828409 1.000000 4 dn -5.828413 1.000000 5 up -1.452679 1.000000 5 dn -1.452683 1.000000 6 up -1.451653 1.000000 6 dn -1.451657 1.000000 7 up -1.451638 1.000000 7 dn -1.451642 1.000000 8 up -1.451244 1.000000 8 dn -1.451248 1.000000 9 up 0.227942 1.000000 9 dn 0.227940 1.000000 10 up 0.228344 1.000000 10 dn 0.228342 1.000000 11 up 0.229139 1.000000 11 dn 0.229136 1.000000 12 up 0.229143 1.000000 12 dn 0.229141 1.000000 13 up 2.653063 1.000000 13 dn 2.653060 1.000000 14 up 2.653074 1.000000 14 dn 2.653070 1.000000 15 up 2.653510 1.000000 15 dn 2.653506 1.000000 16 up 2.654138 1.000000 16 dn 2.654135 1.000000 17 up 6.394906 0.000000 17 dn 6.394931 0.000000 #k = 5, k = ( 0.250000, 0.500000, 0.000000) 1 up -6.540493 1.000000 1 dn -6.540497 1.000000 2 up -6.538187 1.000000 2 dn -6.538191 1.000000 3 up -4.765255 1.000000 3 dn -4.765258 1.000000 4 up -4.763252 1.000000 4 dn -4.763256 1.000000 5 up -2.522758 1.000000 5 dn -2.522762 1.000000 6 up -2.521675 1.000000 6 dn -2.521679 1.000000 7 up -0.274587 1.000000 7 dn -0.274591 1.000000 8 up -0.274124 1.000000 8 dn -0.274128 1.000000 9 up -0.245771 1.000000 9 dn -0.245773 1.000000 10 up -0.245526 1.000000 10 dn -0.245529 1.000000 11 up 1.269354 1.000000 11 dn 1.269351 1.000000 12 up 1.269468 1.000000 12 dn 1.269465 1.000000 13 up 1.395642 1.000000 13 dn 1.395639 1.000000 14 up 1.396020 1.000000 14 dn 1.396017 1.000000 15 up 2.549889 1.000000 15 dn 2.549885 1.000000 16 up 2.550127 1.000000 16 dn 2.550124 1.000000 17 up 6.398589 0.000000 17 dn 6.398555 0.000000 #k = 6, k = ( 0.250000, 0.500000, 0.500000) 1 up -5.701072 1.000000 1 dn -5.701075 1.000000 2 up -5.697156 1.000000 2 dn -5.697160 1.000000 3 up -5.697133 1.000000 3 dn -5.697137 1.000000 4 up -5.696749 1.000000 4 dn -5.696753 1.000000 5 up -2.357226 1.000000 5 dn -2.357229 1.000000 6 up -2.356191 1.000000 6 dn -2.356194 1.000000 7 up -2.356177 1.000000 7 dn -2.356181 1.000000 8 up -2.355426 1.000000 8 dn -2.355429 1.000000 9 up 1.518001 1.000000 9 dn 1.517998 1.000000 10 up 1.519791 1.000000 10 dn 1.519787 1.000000 11 up 1.519893 1.000000 11 dn 1.519890 1.000000 12 up 1.519915 1.000000 12 dn 1.519911 1.000000 13 up 2.714353 1.000000 13 dn 2.714350 1.000000 14 up 2.714367 1.000000 14 dn 2.714363 1.000000 15 up 2.714809 1.000000 15 dn 2.714806 1.000000 16 up 2.715462 1.000000 16 dn 2.715458 1.000000 17 up 6.283274 0.000000 17 dn 6.283573 0.000000 #k = 7, k = ( 0.500000, 0.500000, 0.500000) 1 up -5.539468 1.000000 1 dn -5.539472 1.000000 2 up -5.535420 1.000000 2 dn -5.535424 1.000000 3 up -5.535398 1.000000 3 dn -5.535402 1.000000 4 up -5.535301 1.000000 4 dn -5.535305 1.000000 5 up -2.951571 1.000000 5 dn -2.951574 1.000000 6 up -2.951504 1.000000 6 dn -2.951506 1.000000 7 up -2.951501 1.000000 7 dn -2.951505 1.000000 8 up -2.951191 1.000000 8 dn -2.951193 1.000000 9 up 2.773597 1.000000 9 dn 2.773594 1.000000 10 up 2.774264 1.000000 10 dn 2.774261 1.000000 11 up 2.774502 1.000000 11 dn 2.774498 1.000000 12 up 2.775018 1.000000 12 dn 2.775015 1.000000 13 up 2.780380 1.000000 13 dn 2.780376 1.000000 14 up 2.781123 1.000000 14 dn 2.781119 1.000000 15 up 2.781181 1.000000 15 dn 2.781177 1.000000 16 up 2.781712 1.000000 16 dn 2.781708 1.000000 17 up 5.449732 0.000000 17 dn 5.449730 0.000000 Energy [eV]: Total = -925.17577319 Free = -925.17577319 ----------- Ion-ion = -910.80141021 Eigenvalues = -33.10813598 Hartree = 60.31736076 Int[n*v_xc] = -339.16808885 Exchange = -219.45670383 Correlation = -40.66025125 Delta XC = 0.00000000 Entropy = 0.00000000 -TS = -0.00000000 Kinetic = 328.07042276 External = -142.64532996 Non-local = -26.30844922 Total Magnetic Moment: mz = -0.000009 Local Magnetic Moments (sphere radius [A] = 1.180): Ion mz 1 Si -0.000005 2 Si -0.000001 3 Si -0.000002 4 Si -0.000002 5 Si -0.000000 6 Si -0.000000 7 Si -0.000000 8 Si -0.000000 Convergence: abs_dens = 1.49937660E-04 ( 0.00000000E+00) rel_dens = 4.68555188E-06 ( 1.00000000E-05) abs_ev = 7.79318792E-06 ( 0.00000000E+00) [eV] rel_ev = 6.40517570E-06 ( 0.00000000E+00) Forces on the ions [eV/A] Ion x y z 1 Si 0.000021 0.000002 0.000007 2 Si 0.000020 0.000003 0.000005 3 Si 0.000015 0.000004 0.000006 4 Si 0.000017 0.000003 0.000005 5 Si 0.003082 -0.003244 0.003734 6 Si -0.003124 -0.003245 -0.003741 7 Si -0.003122 0.003238 0.003735 8 Si 0.003082 0.003240 -0.003740 ---------------------------------------------------------- Max abs force 0.003124 0.003245 0.003741 Total force -0.000008 0.000002 0.000013 Total torque 0.000012 0.000068 -0.000077