Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 0:12:16 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 83 34 9 8632 2279 330 Max 84 35 10 8640 2317 342 Sum 6023 2495 677 621829 165449 24063 bravais-lattice index = 14 lattice parameter (alat) = 13.5906 a.u. unit-cell volume = 4340.2913 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 416.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.590599 celldm(2)= 1.000000 celldm(3)= 1.832634 celldm(4)= 0.217992 celldm(5)= 0.217992 celldm(6)= 0.178226 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.178226 0.983990 0.000000 ) a(3) = ( 0.399500 0.333640 1.757165 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.181126 -0.192964 ) b(2) = ( 0.000000 1.016271 -0.192964 ) b(3) = ( 0.000000 0.000000 0.569098 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Hg 12.00 200.59000 Hg( 1.00) K 9.00 39.09830 K( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1896995), wk = 0.0416667 k( 3) = ( 0.0000000 0.2540677 -0.0482409), wk = 0.0416667 k( 4) = ( 0.0000000 0.2540677 0.1414586), wk = 0.0416667 k( 5) = ( 0.0000000 0.2540677 -0.2379404), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5081355 0.0964818), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5081355 0.2861813), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0452815 -0.0482409), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0452815 0.1414586), wk = 0.0416667 k( 10) = ( 0.2500000 -0.0452815 -0.2379404), wk = 0.0416667 k( 11) = ( 0.2500000 0.2087862 -0.0964818), wk = 0.0416667 k( 12) = ( 0.2500000 0.2087862 0.0932176), wk = 0.0416667 k( 13) = ( 0.2500000 0.2087862 -0.2861813), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5534170 0.0482409), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5534170 0.2379404), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5534170 -0.1414586), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2993492 -0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2993492 0.1896995), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2993492 -0.1896995), wk = 0.0416667 k( 20) = ( -0.5000000 0.0905630 0.0964818), wk = 0.0208333 k( 21) = ( -0.5000000 0.0905630 0.2861813), wk = 0.0416667 k( 22) = ( -0.5000000 0.3446307 0.0482409), wk = 0.0416667 k( 23) = ( -0.5000000 0.3446307 0.2379404), wk = 0.0416667 k( 24) = ( -0.5000000 0.3446307 -0.1414586), wk = 0.0416667 k( 25) = ( -0.5000000 -0.4175725 0.1929637), wk = 0.0208333 k( 26) = ( -0.5000000 -0.4175725 0.3826631), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 621829 G-vectors FFT dimensions: ( 90, 90, 162) Smooth grid: 165449 G-vectors FFT dimensions: ( 60, 60, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.17 Mb ( 592, 130) NL pseudopotentials 2.15 Mb ( 296, 476) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.07 Mb ( 8632) G-vector shells 0.07 Mb ( 8555) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.70 Mb ( 592, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.89 Mb ( 476, 2, 130) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 107.92425, renormalised to 108.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 13.2 secs per-process dynamical memory: 99.0 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 36.5 secs total energy = -600.30205285 Ry Harris-Foulkes estimate = -601.92619551 Ry estimated scf accuracy < 2.03143046 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-03, avg # of iterations = 3.1 total cpu time spent up to now is 66.5 secs total energy = -600.36236674 Ry Harris-Foulkes estimate = -603.46238712 Ry estimated scf accuracy < 8.45976475 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-03, avg # of iterations = 3.0 total cpu time spent up to now is 92.5 secs total energy = -601.32918276 Ry Harris-Foulkes estimate = -602.24093670 Ry estimated scf accuracy < 4.09404121 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-03, avg # of iterations = 1.4 total cpu time spent up to now is 112.3 secs total energy = -601.61918279 Ry Harris-Foulkes estimate = -601.65322903 Ry estimated scf accuracy < 0.11282436 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 6.9 total cpu time spent up to now is 146.5 secs total energy = -601.64631945 Ry Harris-Foulkes estimate = -601.65870947 Ry estimated scf accuracy < 0.02412081 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-05, avg # of iterations = 6.0 total cpu time spent up to now is 175.5 secs total energy = -601.61826659 Ry Harris-Foulkes estimate = -601.69949894 Ry estimated scf accuracy < 0.84844723 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-05, avg # of iterations = 2.0 total cpu time spent up to now is 198.2 secs total energy = -601.64818004 Ry Harris-Foulkes estimate = -601.66279691 Ry estimated scf accuracy < 0.15986006 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-05, avg # of iterations = 1.6 total cpu time spent up to now is 218.7 secs total energy = -601.65460097 Ry Harris-Foulkes estimate = -601.65908920 Ry estimated scf accuracy < 0.04752059 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-05, avg # of iterations = 1.0 total cpu time spent up to now is 238.3 secs total energy = -601.65707789 Ry Harris-Foulkes estimate = -601.65763164 Ry estimated scf accuracy < 0.00476744 Ry iteration # 10 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-06, avg # of iterations = 1.7 total cpu time spent up to now is 258.7 secs total energy = -601.65731442 Ry Harris-Foulkes estimate = -601.65733299 Ry estimated scf accuracy < 0.00007755 Ry iteration # 11 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-08, avg # of iterations = 4.7 total cpu time spent up to now is 288.9 secs total energy = -601.65734738 Ry Harris-Foulkes estimate = -601.65735794 Ry estimated scf accuracy < 0.00003293 Ry iteration # 12 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-08, avg # of iterations = 2.1 total cpu time spent up to now is 310.6 secs total energy = -601.65734801 Ry Harris-Foulkes estimate = -601.65735019 Ry estimated scf accuracy < 0.00001312 Ry iteration # 13 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-08, avg # of iterations = 1.0 total cpu time spent up to now is 330.2 secs total energy = -601.65734815 Ry Harris-Foulkes estimate = -601.65734879 Ry estimated scf accuracy < 0.00000145 Ry iteration # 14 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-09, avg # of iterations = 4.0 total cpu time spent up to now is 358.6 secs total energy = -601.65734918 Ry Harris-Foulkes estimate = -601.65734942 Ry estimated scf accuracy < 0.00000054 Ry iteration # 15 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-10, avg # of iterations = 2.0 total cpu time spent up to now is 380.0 secs total energy = -601.65734921 Ry Harris-Foulkes estimate = -601.65734924 Ry estimated scf accuracy < 0.00000005 Ry iteration # 16 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-11, avg # of iterations = 5.0 total cpu time spent up to now is 407.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20653 PWs) bands (ev): -29.0826 -29.0826 -29.0824 -29.0824 -29.0802 -29.0802 -29.0799 -29.0799 -12.8837 -12.8837 -12.8807 -12.8807 -12.8340 -12.8340 -12.8292 -12.8292 -12.6233 -12.6233 -12.6222 -12.6222 -12.5913 -12.5913 -12.5867 -12.5867 -12.5169 -12.5169 -12.5120 -12.5120 -12.5092 -12.5092 -12.5033 -12.5033 -10.8951 -10.8951 -10.8367 -10.8367 -10.6307 -10.6307 -10.5949 -10.5949 -10.5201 -10.5201 -10.4989 -10.4989 -10.4976 -10.4976 -10.4952 -10.4952 -6.9212 -6.9212 -6.9070 -6.9070 -6.8441 -6.8441 -6.8343 -6.8343 -5.2722 -5.2722 -5.2448 -5.2448 -5.1887 -5.1887 -5.1731 -5.1731 -5.0980 -5.0980 -5.0832 -5.0832 -3.7454 -3.7454 -3.5509 -3.5509 -1.6565 -1.6565 -1.5514 -1.5514 -1.3825 -1.3825 -1.3069 -1.3069 -1.1867 -1.1867 -0.9316 -0.9316 -0.5089 -0.5089 -0.4743 -0.4743 -0.4575 -0.4575 -0.3661 -0.3661 -0.2828 -0.2828 -0.2618 -0.2618 -0.2067 -0.2067 -0.1074 -0.1074 -0.0995 -0.0995 -0.0890 -0.0890 0.0579 0.0579 0.2238 0.2238 0.2471 0.2471 0.3693 0.3693 0.4822 0.4822 0.6018 0.6018 2.9590 2.9590 3.9346 3.9346 4.1655 4.1655 4.3872 4.3872 4.8824 4.8825 5.8463 5.8463 5.9414 5.9415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0033 0.0033 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1897 ( 20650 PWs) bands (ev): -29.0826 -29.0826 -29.0824 -29.0824 -29.0801 -29.0801 -29.0800 -29.0800 -12.8830 -12.8830 -12.8815 -12.8815 -12.8327 -12.8327 -12.8303 -12.8303 -12.6231 -12.6231 -12.6225 -12.6225 -12.5901 -12.5901 -12.5878 -12.5878 -12.5162 -12.5162 -12.5141 -12.5141 -12.5069 -12.5069 -12.5043 -12.5043 -10.8824 -10.8824 -10.8537 -10.8537 -10.6183 -10.6183 -10.6008 -10.6008 -10.5172 -10.5172 -10.5080 -10.5080 -10.4952 -10.4952 -10.4937 -10.4937 -6.9177 -6.9177 -6.9106 -6.9106 -6.8417 -6.8417 -6.8368 -6.8368 -5.2656 -5.2656 -5.2520 -5.2520 -5.1850 -5.1850 -5.1774 -5.1774 -5.0943 -5.0943 -5.0870 -5.0870 -3.6982 -3.6982 -3.6011 -3.6011 -1.6269 -1.6269 -1.5717 -1.5717 -1.3733 -1.3733 -1.3320 -1.3320 -1.1496 -1.1496 -1.0203 -1.0203 -0.4912 -0.4912 -0.4748 -0.4748 -0.3749 -0.3749 -0.3689 -0.3689 -0.2890 -0.2890 -0.1891 -0.1891 -0.1611 -0.1611 -0.1304 -0.1304 -0.0896 -0.0896 -0.0735 -0.0735 0.0271 0.0271 0.0795 0.0795 0.3047 0.3047 0.3320 0.3320 0.5089 0.5089 0.5528 0.5528 3.1719 3.1719 3.6303 3.6303 4.2009 4.2009 4.2995 4.2995 5.2487 5.2487 5.7308 5.7309 5.9165 5.9165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9926 0.9926 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2541-0.0482 ( 20653 PWs) bands (ev): -29.0825 -29.0825 -29.0822 -29.0822 -29.0804 -29.0804 -29.0800 -29.0800 -12.8829 -12.8829 -12.8806 -12.8806 -12.8344 -12.8344 -12.8309 -12.8309 -12.6227 -12.6227 -12.6198 -12.6198 -12.5929 -12.5929 -12.5887 -12.5887 -12.5159 -12.5159 -12.5121 -12.5121 -12.5087 -12.5087 -12.5040 -12.5040 -10.8668 -10.8668 -10.8161 -10.8161 -10.6348 -10.6348 -10.6013 -10.6013 -10.5337 -10.5337 -10.5150 -10.5150 -10.5064 -10.5064 -10.4947 -10.4947 -6.9234 -6.9234 -6.9107 -6.9107 -6.8482 -6.8482 -6.8406 -6.8406 -5.2754 -5.2754 -5.2540 -5.2540 -5.1947 -5.1947 -5.1821 -5.1821 -5.1031 -5.1031 -5.0914 -5.0914 -3.7170 -3.7170 -3.5725 -3.5725 -1.5895 -1.5895 -1.4760 -1.4760 -1.3935 -1.3935 -1.2364 -1.2364 -1.0993 -1.0993 -0.9409 -0.9409 -0.5578 -0.5578 -0.4756 -0.4756 -0.3861 -0.3861 -0.3647 -0.3647 -0.3256 -0.3256 -0.2259 -0.2259 -0.1883 -0.1883 -0.1332 -0.1332 -0.0734 -0.0734 -0.0521 -0.0521 0.0098 0.0098 0.1716 0.1716 0.2060 0.2060 0.3139 0.3139 0.4057 0.4057 0.5268 0.5268 3.3109 3.3109 3.9010 3.9010 4.1939 4.1939 4.4377 4.4377 4.9639 4.9639 5.4492 5.4492 5.8745 5.8745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1342 0.1342 0.0122 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2541 0.1415 ( 20651 PWs) bands (ev): -29.0825 -29.0825 -29.0822 -29.0822 -29.0804 -29.0804 -29.0800 -29.0800 -12.8833 -12.8833 -12.8801 -12.8801 -12.8348 -12.8348 -12.8305 -12.8305 -12.6227 -12.6227 -12.6198 -12.6198 -12.5933 -12.5933 -12.5883 -12.5883 -12.5158 -12.5158 -12.5128 -12.5128 -12.5075 -12.5075 -12.5044 -12.5044 -10.8601 -10.8601 -10.8258 -10.8258 -10.6221 -10.6221 -10.6095 -10.6095 -10.5377 -10.5377 -10.5116 -10.5116 -10.5084 -10.5084 -10.4936 -10.4936 -6.9233 -6.9233 -6.9106 -6.9106 -6.8500 -6.8500 -6.8389 -6.8389 -5.2747 -5.2747 -5.2543 -5.2543 -5.1981 -5.1981 -5.1794 -5.1794 -5.1034 -5.1034 -5.0907 -5.0907 -3.7246 -3.7246 -3.5647 -3.5647 -1.5635 -1.5635 -1.5044 -1.5044 -1.3903 -1.3903 -1.1791 -1.1791 -1.1373 -1.1373 -0.9947 -0.9947 -0.4817 -0.4817 -0.4455 -0.4455 -0.4283 -0.4283 -0.4027 -0.4027 -0.3686 -0.3686 -0.2560 -0.2560 -0.1454 -0.1454 -0.0918 -0.0918 -0.0558 -0.0558 -0.0269 -0.0269 -0.0070 -0.0070 0.1368 0.1368 0.2168 0.2168 0.2936 0.2936 0.4418 0.4418 0.5066 0.5066 3.3513 3.3513 3.8517 3.8517 4.1836 4.1836 4.3570 4.3570 5.1560 5.1560 5.4607 5.4607 5.8218 5.8218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6659 0.6659 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2541-0.2379 ( 20647 PWs) bands (ev): -29.0825 -29.0825 -29.0822 -29.0822 -29.0803 -29.0803 -29.0801 -29.0801 -12.8823 -12.8823 -12.8812 -12.8812 -12.8334 -12.8334 -12.8318 -12.8318 -12.6227 -12.6227 -12.6199 -12.6199 -12.5926 -12.5926 -12.5890 -12.5890 -12.5155 -12.5155 -12.5133 -12.5133 -12.5073 -12.5073 -12.5046 -12.5046 -10.8528 -10.8528 -10.8342 -10.8342 -10.6283 -10.6283 -10.6008 -10.6008 -10.5345 -10.5345 -10.5164 -10.5164 -10.5067 -10.5067 -10.4951 -10.4951 -6.9208 -6.9208 -6.9133 -6.9133 -6.8469 -6.8469 -6.8420 -6.8420 -5.2690 -5.2690 -5.2606 -5.2606 -5.1931 -5.1931 -5.1846 -5.1846 -5.0991 -5.0991 -5.0951 -5.0951 -3.6594 -3.6594 -3.6325 -3.6325 -1.5655 -1.5655 -1.4907 -1.4907 -1.4063 -1.4063 -1.2276 -1.2276 -1.0896 -1.0896 -0.9724 -0.9724 -0.5609 -0.5609 -0.4693 -0.4693 -0.4070 -0.4070 -0.3233 -0.3233 -0.2865 -0.2865 -0.2474 -0.2474 -0.1667 -0.1667 -0.1287 -0.1287 -0.0750 -0.0750 -0.0423 -0.0423 0.0424 0.0424 0.0809 0.0809 0.2231 0.2231 0.3034 0.3034 0.4131 0.4131 0.5019 0.5019 3.5476 3.5476 3.6626 3.6626 4.2392 4.2392 4.2444 4.2444 5.2987 5.2987 5.4615 5.4616 5.7238 5.7239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9918 0.9918 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5081 0.0965 ( 20658 PWs) bands (ev): -29.0825 -29.0825 -29.0818 -29.0818 -29.0807 -29.0807 -29.0801 -29.0801 -12.8813 -12.8813 -12.8812 -12.8812 -12.8348 -12.8348 -12.8326 -12.8326 -12.6225 -12.6225 -12.6160 -12.6160 -12.5965 -12.5965 -12.5898 -12.5898 -12.5151 -12.5151 -12.5102 -12.5102 -12.5098 -12.5098 -12.5047 -12.5047 -10.8314 -10.8314 -10.7920 -10.7920 -10.6445 -10.6445 -10.6142 -10.6142 -10.5491 -10.5491 -10.5322 -10.5322 -10.5099 -10.5099 -10.4950 -10.4950 -6.9223 -6.9223 -6.9188 -6.9188 -6.8494 -6.8494 -6.8488 -6.8488 -5.2766 -5.2766 -5.2681 -5.2681 -5.1967 -5.1967 -5.1932 -5.1932 -5.1066 -5.1066 -5.0979 -5.0979 -3.6669 -3.6669 -3.6171 -3.6171 -1.5460 -1.5460 -1.4284 -1.4284 -1.4113 -1.4113 -1.1610 -1.1610 -0.9800 -0.9800 -0.7301 -0.7301 -0.6481 -0.6481 -0.4875 -0.4875 -0.4455 -0.4455 -0.3979 -0.3979 -0.3294 -0.3294 -0.2639 -0.2639 -0.1236 -0.1236 -0.1136 -0.1136 -0.0795 -0.0795 -0.0575 -0.0575 0.0249 0.0249 0.0311 0.0311 0.2041 0.2041 0.2620 0.2620 0.3586 0.3586 0.4567 0.4567 3.7856 3.7856 3.8672 3.8672 4.1749 4.1749 4.5259 4.5259 4.8669 4.8669 5.2285 5.2285 5.8528 5.8529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.0140 0.0140 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5081 0.2862 ( 20694 PWs) bands (ev): -29.0825 -29.0825 -29.0818 -29.0818 -29.0808 -29.0808 -29.0801 -29.0801 -12.8828 -12.8828 -12.8796 -12.8796 -12.8359 -12.8359 -12.8316 -12.8316 -12.6224 -12.6224 -12.6159 -12.6159 -12.5971 -12.5971 -12.5893 -12.5893 -12.5151 -12.5151 -12.5116 -12.5116 -12.5081 -12.5081 -12.5051 -12.5051 -10.8275 -10.8275 -10.7974 -10.7974 -10.6453 -10.6453 -10.6090 -10.6090 -10.5542 -10.5542 -10.5303 -10.5303 -10.5100 -10.5100 -10.4947 -10.4947 -6.9238 -6.9238 -6.9169 -6.9169 -6.8544 -6.8544 -6.8441 -6.8441 -5.2775 -5.2775 -5.2664 -5.2664 -5.2046 -5.2046 -5.1864 -5.1864 -5.1070 -5.1070 -5.0969 -5.0969 -3.7074 -3.7074 -3.5744 -3.5744 -1.5335 -1.5335 -1.4835 -1.4835 -1.3617 -1.3617 -1.1521 -1.1521 -0.9695 -0.9695 -0.8336 -0.8336 -0.5578 -0.5578 -0.4807 -0.4807 -0.4509 -0.4509 -0.4009 -0.4009 -0.3501 -0.3501 -0.2961 -0.2961 -0.1707 -0.1707 -0.0856 -0.0856 -0.0588 -0.0588 -0.0189 -0.0189 0.0181 0.0181 0.0623 0.0623 0.1512 0.1512 0.2828 0.2828 0.3478 0.3478 0.4817 0.4817 3.6644 3.6644 3.9992 3.9992 4.2194 4.2194 4.3830 4.3830 4.9591 4.9591 5.4121 5.4123 5.6252 5.6262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9979 0.9979 0.4087 0.4087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0453-0.0482 ( 20653 PWs) bands (ev): -29.0825 -29.0825 -29.0822 -29.0822 -29.0804 -29.0804 -29.0800 -29.0800 -12.8829 -12.8829 -12.8806 -12.8806 -12.8344 -12.8344 -12.8309 -12.8309 -12.6227 -12.6227 -12.6198 -12.6198 -12.5929 -12.5929 -12.5887 -12.5887 -12.5159 -12.5159 -12.5121 -12.5121 -12.5087 -12.5087 -12.5040 -12.5040 -10.8668 -10.8668 -10.8161 -10.8161 -10.6348 -10.6348 -10.6013 -10.6013 -10.5337 -10.5337 -10.5149 -10.5149 -10.5064 -10.5064 -10.4947 -10.4947 -6.9234 -6.9234 -6.9107 -6.9107 -6.8482 -6.8482 -6.8406 -6.8406 -5.2754 -5.2754 -5.2540 -5.2540 -5.1947 -5.1947 -5.1821 -5.1821 -5.1031 -5.1031 -5.0914 -5.0914 -3.7170 -3.7170 -3.5725 -3.5725 -1.5895 -1.5895 -1.4760 -1.4760 -1.3935 -1.3935 -1.2364 -1.2364 -1.0993 -1.0993 -0.9409 -0.9409 -0.5578 -0.5578 -0.4756 -0.4756 -0.3861 -0.3861 -0.3647 -0.3647 -0.3256 -0.3256 -0.2259 -0.2259 -0.1883 -0.1883 -0.1332 -0.1332 -0.0734 -0.0734 -0.0521 -0.0521 0.0098 0.0098 0.1716 0.1716 0.2060 0.2060 0.3139 0.3139 0.4057 0.4057 0.5268 0.5268 3.3109 3.3109 3.9010 3.9010 4.1939 4.1939 4.4377 4.4377 4.9639 4.9639 5.4492 5.4492 5.8743 5.8744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1343 0.1343 0.0122 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0453 0.1415 ( 20651 PWs) bands (ev): -29.0825 -29.0825 -29.0822 -29.0822 -29.0804 -29.0804 -29.0800 -29.0800 -12.8833 -12.8833 -12.8801 -12.8801 -12.8348 -12.8348 -12.8305 -12.8305 -12.6227 -12.6227 -12.6198 -12.6198 -12.5933 -12.5933 -12.5883 -12.5883 -12.5158 -12.5158 -12.5128 -12.5128 -12.5075 -12.5075 -12.5044 -12.5044 -10.8601 -10.8601 -10.8257 -10.8257 -10.6221 -10.6221 -10.6095 -10.6095 -10.5377 -10.5377 -10.5116 -10.5116 -10.5084 -10.5084 -10.4936 -10.4936 -6.9233 -6.9233 -6.9106 -6.9106 -6.8500 -6.8500 -6.8389 -6.8389 -5.2747 -5.2747 -5.2543 -5.2543 -5.1981 -5.1981 -5.1794 -5.1794 -5.1034 -5.1034 -5.0907 -5.0907 -3.7246 -3.7246 -3.5647 -3.5647 -1.5635 -1.5635 -1.5044 -1.5044 -1.3903 -1.3903 -1.1791 -1.1791 -1.1373 -1.1373 -0.9947 -0.9947 -0.4817 -0.4817 -0.4455 -0.4455 -0.4283 -0.4283 -0.4027 -0.4027 -0.3686 -0.3686 -0.2560 -0.2560 -0.1454 -0.1454 -0.0918 -0.0918 -0.0558 -0.0558 -0.0269 -0.0269 -0.0070 -0.0070 0.1368 0.1368 0.2168 0.2168 0.2936 0.2936 0.4418 0.4418 0.5066 0.5066 3.3513 3.3513 3.8517 3.8517 4.1836 4.1836 4.3570 4.3570 5.1560 5.1560 5.4607 5.4607 5.8221 5.8223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6659 0.6659 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0453-0.2379 ( 20647 PWs) bands (ev): -29.0825 -29.0825 -29.0822 -29.0822 -29.0803 -29.0803 -29.0801 -29.0801 -12.8823 -12.8823 -12.8812 -12.8812 -12.8334 -12.8334 -12.8318 -12.8318 -12.6227 -12.6227 -12.6199 -12.6199 -12.5926 -12.5926 -12.5890 -12.5890 -12.5155 -12.5155 -12.5133 -12.5133 -12.5073 -12.5073 -12.5046 -12.5046 -10.8528 -10.8528 -10.8342 -10.8342 -10.6283 -10.6283 -10.6008 -10.6008 -10.5345 -10.5345 -10.5164 -10.5164 -10.5067 -10.5067 -10.4951 -10.4951 -6.9208 -6.9208 -6.9133 -6.9133 -6.8469 -6.8469 -6.8420 -6.8420 -5.2690 -5.2690 -5.2606 -5.2606 -5.1931 -5.1931 -5.1846 -5.1846 -5.0991 -5.0991 -5.0951 -5.0951 -3.6594 -3.6594 -3.6325 -3.6325 -1.5655 -1.5655 -1.4907 -1.4907 -1.4063 -1.4063 -1.2276 -1.2276 -1.0896 -1.0896 -0.9724 -0.9724 -0.5610 -0.5610 -0.4693 -0.4693 -0.4070 -0.4070 -0.3233 -0.3233 -0.2865 -0.2865 -0.2474 -0.2474 -0.1667 -0.1667 -0.1287 -0.1287 -0.0750 -0.0750 -0.0423 -0.0423 0.0424 0.0424 0.0809 0.0809 0.2231 0.2231 0.3034 0.3034 0.4131 0.4131 0.5019 0.5019 3.5476 3.5476 3.6626 3.6626 4.2392 4.2392 4.2444 4.2444 5.2987 5.2987 5.4615 5.4615 5.7239 5.7243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9918 0.9918 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2088-0.0965 ( 20645 PWs) bands (ev): -29.0823 -29.0823 -29.0822 -29.0822 -29.0804 -29.0804 -29.0803 -29.0803 -12.8819 -12.8819 -12.8814 -12.8814 -12.8335 -12.8335 -12.8323 -12.8323 -12.6204 -12.6204 -12.6192 -12.6192 -12.5934 -12.5934 -12.5907 -12.5907 -12.5151 -12.5151 -12.5117 -12.5117 -12.5090 -12.5090 -12.5047 -12.5047 -10.8434 -10.8434 -10.8000 -10.8000 -10.6303 -10.6303 -10.6090 -10.6090 -10.5553 -10.5553 -10.5288 -10.5288 -10.5062 -10.5062 -10.4963 -10.4963 -6.9263 -6.9263 -6.9121 -6.9121 -6.8527 -6.8527 -6.8472 -6.8472 -5.2775 -5.2775 -5.2638 -5.2638 -5.1993 -5.1993 -5.1888 -5.1888 -5.1080 -5.1080 -5.1027 -5.1027 -3.6704 -3.6704 -3.6177 -3.6177 -1.5426 -1.5426 -1.4405 -1.4405 -1.2971 -1.2971 -1.1779 -1.1779 -0.9730 -0.9730 -0.9059 -0.9059 -0.6047 -0.6047 -0.5629 -0.5629 -0.4609 -0.4609 -0.4308 -0.4308 -0.2506 -0.2506 -0.1933 -0.1933 -0.1728 -0.1728 -0.1671 -0.1671 -0.0181 -0.0181 0.0028 0.0028 0.0235 0.0235 0.1337 0.1337 0.1834 0.1834 0.2650 0.2650 0.3277 0.3277 0.4350 0.4350 3.5580 3.5580 3.8285 3.8285 4.2304 4.2304 4.4302 4.4302 5.0831 5.0831 5.3347 5.3347 5.4872 5.4872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7156 0.7156 0.0612 0.0612 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2088 0.0932 ( 20670 PWs) bands (ev): -29.0823 -29.0823 -29.0821 -29.0821 -29.0804 -29.0804 -29.0802 -29.0802 -12.8830 -12.8830 -12.8802 -12.8802 -12.8348 -12.8348 -12.8311 -12.8311 -12.6204 -12.6204 -12.6193 -12.6193 -12.5941 -12.5941 -12.5901 -12.5901 -12.5153 -12.5153 -12.5120 -12.5120 -12.5085 -12.5085 -12.5048 -12.5048 -10.8415 -10.8415 -10.8036 -10.8036 -10.6204 -10.6204 -10.6100 -10.6100 -10.5682 -10.5682 -10.5264 -10.5264 -10.5034 -10.5034 -10.4957 -10.4957 -6.9274 -6.9274 -6.9108 -6.9108 -6.8556 -6.8556 -6.8444 -6.8444 -5.2808 -5.2808 -5.2600 -5.2600 -5.2042 -5.2042 -5.1842 -5.1842 -5.1118 -5.1118 -5.0984 -5.0984 -3.7208 -3.7208 -3.5657 -3.5657 -1.5095 -1.5095 -1.4738 -1.4738 -1.2784 -1.2784 -1.1802 -1.1802 -0.9909 -0.9909 -0.9247 -0.9247 -0.5868 -0.5868 -0.5348 -0.5348 -0.4733 -0.4733 -0.4115 -0.4115 -0.3360 -0.3360 -0.3006 -0.3006 -0.0939 -0.0939 -0.0747 -0.0747 -0.0596 -0.0596 0.0018 0.0018 0.0306 0.0306 0.1261 0.1261 0.2143 0.2143 0.2458 0.2458 0.3855 0.3855 0.4043 0.4043 3.4790 3.4790 3.9425 3.9425 4.1645 4.1645 4.4387 4.4387 5.1031 5.1031 5.3053 5.3053 5.6400 5.6401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.8147 0.8147 0.0066 0.0066 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2088-0.2862 ( 20654 PWs) bands (ev): -29.0823 -29.0823 -29.0822 -29.0822 -29.0804 -29.0804 -29.0803 -29.0803 -12.8831 -12.8831 -12.8801 -12.8801 -12.8345 -12.8345 -12.8313 -12.8313 -12.6203 -12.6203 -12.6193 -12.6193 -12.5942 -12.5942 -12.5900 -12.5900 -12.5153 -12.5153 -12.5123 -12.5123 -12.5082 -12.5082 -12.5048 -12.5048 -10.8274 -10.8274 -10.8198 -10.8198 -10.6281 -10.6281 -10.6014 -10.6014 -10.5555 -10.5555 -10.5383 -10.5383 -10.5048 -10.5048 -10.4939 -10.4939 -6.9260 -6.9260 -6.9120 -6.9120 -6.8561 -6.8561 -6.8441 -6.8441 -5.2768 -5.2768 -5.2639 -5.2639 -5.2045 -5.2045 -5.1844 -5.1844 -5.1104 -5.1104 -5.0999 -5.0999 -3.6949 -3.6949 -3.5928 -3.5928 -1.5360 -1.5360 -1.4065 -1.4065 -1.3217 -1.3217 -1.1091 -1.1091 -1.0461 -1.0461 -0.9817 -0.9817 -0.5980 -0.5980 -0.4797 -0.4797 -0.4528 -0.4528 -0.4142 -0.4142 -0.3321 -0.3321 -0.2984 -0.2984 -0.1612 -0.1612 -0.0680 -0.0680 -0.0091 -0.0091 0.0131 0.0131 0.0600 0.0600 0.1160 0.1160 0.2116 0.2116 0.2737 0.2737 0.2923 0.2923 0.4246 0.4246 3.6106 3.6106 3.7897 3.7897 4.2265 4.2265 4.3232 4.3232 5.2749 5.2749 5.3151 5.3151 5.5265 5.5265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9982 0.9982 0.9018 0.9018 0.0081 0.0081 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5534 0.0482 ( 20648 PWs) bands (ev): -29.0822 -29.0822 -29.0818 -29.0818 -29.0807 -29.0807 -29.0803 -29.0803 -12.8824 -12.8824 -12.8799 -12.8799 -12.8354 -12.8354 -12.8327 -12.8327 -12.6197 -12.6197 -12.6159 -12.6159 -12.5969 -12.5969 -12.5919 -12.5919 -12.5144 -12.5144 -12.5109 -12.5109 -12.5091 -12.5091 -12.5052 -12.5052 -10.8036 -10.8036 -10.7718 -10.7718 -10.6447 -10.6447 -10.6173 -10.6173 -10.5790 -10.5790 -10.5440 -10.5440 -10.5105 -10.5105 -10.4980 -10.4980 -6.9260 -6.9260 -6.9189 -6.9189 -6.8595 -6.8595 -6.8500 -6.8500 -5.2841 -5.2841 -5.2725 -5.2725 -5.2056 -5.2056 -5.1932 -5.1932 -5.1156 -5.1156 -5.1072 -5.1072 -3.6774 -3.6774 -3.5978 -3.5978 -1.5308 -1.5308 -1.3975 -1.3975 -1.2608 -1.2608 -1.0833 -1.0833 -0.9032 -0.9032 -0.7762 -0.7762 -0.6402 -0.6402 -0.5891 -0.5891 -0.4685 -0.4685 -0.4014 -0.4014 -0.3404 -0.3404 -0.2348 -0.2348 -0.1280 -0.1280 -0.0986 -0.0986 -0.0547 -0.0547 0.0067 0.0067 0.0416 0.0416 0.0719 0.0719 0.1839 0.1839 0.2250 0.2250 0.2461 0.2461 0.3458 0.3458 3.7546 3.7546 3.9316 3.9316 4.3372 4.3372 4.5463 4.5463 4.9175 4.9175 5.2151 5.2152 5.4623 5.4623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9958 0.9958 0.0590 0.0590 0.0030 0.0030 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5534 0.2379 ( 20689 PWs) bands (ev): -29.0822 -29.0822 -29.0818 -29.0818 -29.0808 -29.0808 -29.0803 -29.0803 -12.8816 -12.8816 -12.8807 -12.8807 -12.8349 -12.8349 -12.8331 -12.8331 -12.6197 -12.6197 -12.6159 -12.6159 -12.5966 -12.5966 -12.5922 -12.5922 -12.5143 -12.5143 -12.5113 -12.5113 -12.5085 -12.5085 -12.5056 -12.5056 -10.8020 -10.8020 -10.7745 -10.7745 -10.6453 -10.6453 -10.6092 -10.6092 -10.5863 -10.5863 -10.5444 -10.5444 -10.5078 -10.5078 -10.4995 -10.4995 -6.9261 -6.9261 -6.9190 -6.9190 -6.8575 -6.8575 -6.8517 -6.8517 -5.2839 -5.2839 -5.2728 -5.2728 -5.2039 -5.2039 -5.1951 -5.1951 -5.1145 -5.1145 -5.1079 -5.1079 -3.6687 -3.6687 -3.6077 -3.6077 -1.5063 -1.5063 -1.4580 -1.4580 -1.2130 -1.2130 -1.0883 -1.0883 -0.8963 -0.8963 -0.7578 -0.7578 -0.6583 -0.6583 -0.5511 -0.5511 -0.4908 -0.4908 -0.4501 -0.4501 -0.3295 -0.3295 -0.2058 -0.2058 -0.1782 -0.1782 -0.1031 -0.1031 -0.0209 -0.0209 0.0042 0.0042 0.0507 0.0507 0.0738 0.0738 0.1611 0.1611 0.2146 0.2146 0.2496 0.2496 0.3660 0.3660 3.7858 3.7858 3.9002 3.9002 4.3307 4.3307 4.5357 4.5357 4.9521 4.9521 5.2577 5.2577 5.5675 5.5676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9951 0.9951 0.2512 0.2512 0.0065 0.0065 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5534-0.1415 ( 20658 PWs) bands (ev): -29.0823 -29.0823 -29.0818 -29.0818 -29.0808 -29.0808 -29.0803 -29.0803 -12.8828 -12.8828 -12.8794 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9973 0.9973 0.9609 0.9609 0.6595 0.6595 0.0049 0.0049 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2993-0.0000 ( 20648 PWs) bands (ev): -29.0823 -29.0823 -29.0821 -29.0821 -29.0805 -29.0805 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5.5387 5.5388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3910 0.3910 0.0049 0.0049 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2993 0.1897 ( 20683 PWs) bands (ev): 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4.2468 4.3633 4.3633 5.2356 5.2356 5.4114 5.4115 5.5693 5.5694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9345 0.9345 0.0220 0.0220 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 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1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9951 0.9951 0.2513 0.2513 0.0065 0.0065 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3446-0.1415 ( 20658 PWs) bands (ev): -29.0823 -29.0823 -29.0818 -29.0818 -29.0808 -29.0808 -29.0803 -29.0803 -12.8828 -12.8828 -12.8794 -12.8794 -12.8360 -12.8360 -12.8321 -12.8321 -12.6196 -12.6196 -12.6159 -12.6159 -12.5973 -12.5973 -12.5916 -12.5916 -12.5144 -12.5144 -12.5116 -12.5116 -12.5080 -12.5080 -12.5056 -12.5056 -10.7984 -10.7984 -10.7785 -10.7785 -10.6438 -10.6438 -10.6192 -10.6192 -10.5635 -10.5635 -10.5590 -10.5590 -10.5085 -10.5085 -10.4980 -10.4980 -6.9266 -6.9266 -6.9181 -6.9181 -6.8611 -6.8611 -6.8486 -6.8486 -5.2849 -5.2849 -5.2711 -5.2711 -5.2092 -5.2092 -5.1903 -5.1903 -5.1163 -5.1163 -5.1059 -5.1059 -3.7030 -3.7030 -3.5711 -3.5711 -1.5334 -1.5334 -1.3917 -1.3917 -1.2564 -1.2564 -1.0830 -1.0830 -0.8931 -0.8931 -0.8185 -0.8185 -0.6322 -0.6322 -0.5738 -0.5738 -0.4596 -0.4596 -0.4008 -0.4008 -0.3525 -0.3525 -0.2489 -0.2489 -0.1753 -0.1753 -0.0975 -0.0975 -0.0219 -0.0219 0.0133 0.0133 0.0656 0.0656 0.1026 0.1026 0.1372 0.1372 0.2185 0.2185 0.2510 0.2510 0.3672 0.3672 3.6999 3.6999 3.9932 3.9932 4.3967 4.3967 4.4240 4.4240 4.9628 4.9628 5.3310 5.3311 5.5231 5.5232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9973 0.9973 0.9609 0.9609 0.6595 0.6595 0.0049 0.0049 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4176 0.1930 ( 20678 PWs) bands (ev): -29.0819 -29.0819 -29.0817 -29.0817 -29.0808 -29.0808 -29.0806 -29.0806 -12.8827 -12.8827 -12.8793 -12.8793 -12.8361 -12.8361 -12.8326 -12.8326 -12.6161 -12.6161 -12.6154 -12.6154 -12.5987 -12.5987 -12.5940 -12.5940 -12.5132 -12.5132 -12.5109 -12.5109 -12.5092 -12.5092 -12.5061 -12.5061 -10.7627 -10.7627 -10.7477 -10.7477 -10.6549 -10.6549 -10.6204 -10.6204 -10.6132 -10.6132 -10.5608 -10.5608 -10.5094 -10.5094 -10.5004 -10.5004 -6.9263 -6.9263 -6.9232 -6.9232 -6.8660 -6.8660 -6.8542 -6.8542 -5.2889 -5.2889 -5.2818 -5.2818 -5.2105 -5.2105 -5.1965 -5.1965 -5.1226 -5.1226 -5.1148 -5.1148 -3.6875 -3.6875 -3.5802 -3.5802 -1.5230 -1.5230 -1.3093 -1.3093 -1.2638 -1.2638 -0.9459 -0.9459 -0.7281 -0.7281 -0.7041 -0.7041 -0.6731 -0.6731 -0.5942 -0.5942 -0.5433 -0.5433 -0.3667 -0.3667 -0.3665 -0.3665 -0.3189 -0.3189 -0.1990 -0.1990 -0.0480 -0.0480 -0.0270 -0.0270 0.0175 0.0175 0.0703 0.0703 0.0831 0.0831 0.0994 0.0994 0.1811 0.1811 0.2011 0.2011 0.2465 0.2465 3.7296 3.7296 3.9946 3.9946 4.6217 4.6217 4.6410 4.6410 4.8959 4.8959 4.9539 4.9539 5.3791 5.3791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9962 0.9962 0.9904 0.9904 0.9689 0.9689 0.0712 0.0712 0.0174 0.0174 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4176 0.3827 ( 20678 PWs) bands (ev): -29.0819 -29.0819 -29.0818 -29.0818 -29.0808 -29.0808 -29.0807 -29.0807 -12.8819 -12.8819 -12.8802 -12.8802 -12.8352 -12.8352 -12.8335 -12.8335 -12.6160 -12.6160 -12.6157 -12.6157 -12.5974 -12.5974 -12.5951 -12.5951 -12.5128 -12.5128 -12.5116 -12.5116 -12.5083 -12.5083 -12.5067 -12.5067 -10.7593 -10.7593 -10.7519 -10.7519 -10.6500 -10.6500 -10.6368 -10.6368 -10.5922 -10.5922 -10.5702 -10.5702 -10.5067 -10.5067 -10.5023 -10.5023 -6.9257 -6.9257 -6.9242 -6.9242 -6.8629 -6.8629 -6.8570 -6.8570 -5.2873 -5.2873 -5.2837 -5.2837 -5.2071 -5.2071 -5.2000 -5.2000 -5.1205 -5.1205 -5.1166 -5.1166 -3.6619 -3.6619 -3.6083 -3.6083 -1.4900 -1.4900 -1.4056 -1.4056 -1.1461 -1.1461 -1.0101 -1.0101 -0.7289 -0.7289 -0.7181 -0.7181 -0.6512 -0.6512 -0.5878 -0.5878 -0.5170 -0.5170 -0.3911 -0.3911 -0.3440 -0.3440 -0.3354 -0.3354 -0.1690 -0.1690 -0.1100 -0.1100 -0.0280 -0.0280 -0.0080 -0.0080 0.0887 0.0887 0.0990 0.0990 0.1317 0.1317 0.1718 0.1718 0.2048 0.2048 0.2315 0.2315 3.7909 3.7909 3.9219 3.9219 4.6136 4.6136 4.6207 4.6207 4.9324 4.9324 4.9643 4.9643 5.5287 5.5287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9856 0.9856 0.9697 0.9697 0.7436 0.7436 0.1323 0.1323 0.0133 0.0133 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.1462 ev ! total energy = -601.65734923 Ry Harris-Foulkes estimate = -601.65734923 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -346.67684490 Ry hartree contribution = 206.77636106 Ry xc contribution = -148.55290546 Ry ewald contribution = -313.20294150 Ry smearing contrib. (-TS) = -0.00101842 Ry convergence has been achieved in 16 iterations Writing output data file K2HgS4.save init_run : 9.80s CPU 10.17s WALL ( 1 calls) electrons : 379.68s CPU 394.49s WALL ( 1 calls) Called by init_run: wfcinit : 8.30s CPU 8.41s WALL ( 1 calls) potinit : 0.25s CPU 0.26s WALL ( 1 calls) Called by electrons: c_bands : 315.10s CPU 322.77s WALL ( 16 calls) sum_band : 56.57s CPU 60.06s WALL ( 16 calls) v_of_rho : 0.41s CPU 0.41s WALL ( 17 calls) v_h : 0.03s CPU 0.04s WALL ( 17 calls) v_xc : 0.38s CPU 0.38s WALL ( 17 calls) newd : 7.50s CPU 11.25s WALL ( 17 calls) mix_rho : 0.30s CPU 0.30s WALL ( 16 calls) Called by c_bands: init_us_2 : 1.09s CPU 1.08s WALL ( 858 calls) cegterg : 295.46s CPU 302.71s WALL ( 416 calls) Called by sum_band: sum_band:bec : 6.90s CPU 6.91s WALL ( 416 calls) addusdens : 5.88s CPU 9.02s WALL ( 16 calls) Called by *egterg: h_psi : 199.35s CPU 202.40s WALL ( 1728 calls) s_psi : 19.42s CPU 19.49s WALL ( 1728 calls) g_psi : 0.33s CPU 0.28s WALL ( 1286 calls) cdiaghg : 52.23s CPU 52.32s WALL ( 1702 calls) cegterg:over : 11.72s CPU 11.67s WALL ( 1286 calls) cegterg:upda : 8.98s CPU 8.98s WALL ( 1286 calls) cegterg:last : 3.88s CPU 3.89s WALL ( 416 calls) cdiaghg:chol : 2.20s CPU 2.18s WALL ( 1702 calls) cdiaghg:inve : 1.62s CPU 1.59s WALL ( 1702 calls) cdiaghg:para : 3.52s CPU 3.56s WALL ( 3404 calls) Called by h_psi: h_psi:vloc : 157.77s CPU 160.21s WALL ( 1728 calls) h_psi:vnl : 41.25s CPU 41.80s WALL ( 1728 calls) add_vuspsi : 20.16s CPU 20.60s WALL ( 1728 calls) General routines calbec : 29.16s CPU 29.28s WALL ( 2144 calls) fft : 1.30s CPU 1.31s WALL ( 511 calls) ffts : 0.08s CPU 0.09s WALL ( 132 calls) fftw : 177.97s CPU 180.29s WALL ( 642660 calls) interpolate : 0.34s CPU 0.36s WALL ( 132 calls) Parallel routines fft_scatter : 102.84s CPU 104.58s WALL ( 643303 calls) PWSCF : 6m44.82s CPU 7m 2.99s WALL This run was terminated on: 0:19:19 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=