Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:26:20 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 Ca.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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 154 154 40 14310 14310 1964 Max 155 155 41 14315 14315 1975 Sum 5561 5561 1473 515275 515275 70979 bravais-lattice index = 14 lattice parameter (alat) = 8.3715 a.u. unit-cell volume = 3650.4148 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 140.00 number of Kohn-Sham states= 168 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 8.371486 celldm(2)= 2.422122 celldm(3)= 2.568849 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 2.422122 0.000000 ) a(3) = ( 0.000000 0.000000 2.568849 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.412861 -0.000000 ) b(3) = ( 0.000000 0.000000 0.389279 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Ge 4.00 72.64000 Ge( 1.00) Li 3.00 6.94100 Li( 1.00) Ca 10.00 40.07800 Ca( 1.00) 4 Sym. Ops., with inversion, found (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 = 2 180 deg rotation - cart. axis [1,0,0] 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 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1297598), wk = 0.0444444 k( 3) = ( 0.0000000 0.1376204 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1376204 0.1297598), wk = 0.0444444 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1297598), wk = 0.0888889 k( 7) = ( 0.2000000 0.1376204 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1376204 0.1297598), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1297598), wk = 0.0888889 k( 11) = ( 0.4000000 0.1376204 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1376204 0.1297598), wk = 0.0888889 k( 13) = ( 0.0000000 0.1376204 -0.1297598), wk = 0.0444444 k( 14) = ( -0.2000000 0.1376204 -0.1297598), wk = 0.0888889 k( 15) = ( -0.4000000 0.1376204 -0.1297598), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0444444 k( 5) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0888889 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0444444 k( 14) = ( -0.2000000 0.3333333 -0.3333333), wk = 0.0888889 k( 15) = ( -0.4000000 0.3333333 -0.3333333), wk = 0.0888889 Dense grid: 515275 G-vectors FFT dimensions: ( 60, 135, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 9.29 Mb ( 3624, 168) NL pseudopotentials 13.71 Mb ( 1812, 496) Each V/rho on FFT grid 0.49 Mb ( 32400) Each G-vector array 0.11 Mb ( 14315) G-vector shells 0.05 Mb ( 6930) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 37.16 Mb ( 3624, 672) Each subspace H/S matrix 0.43 Mb ( 168, 168) Each matrix 2.54 Mb ( 496, 2, 168) Arrays for rho mixing 3.96 Mb ( 32400, 8) Initial potential from superposition of free atoms starting charge 139.93432, renormalised to 140.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 27.3 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.72E-04, avg # of iterations = 7.5 total cpu time spent up to now is 180.4 secs total energy = -802.47613094 Ry Harris-Foulkes estimate = -802.57304682 Ry estimated scf accuracy < 0.26848332 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-04, avg # of iterations = 7.7 total cpu time spent up to now is 257.4 secs total energy = -802.43617490 Ry Harris-Foulkes estimate = -802.59678971 Ry estimated scf accuracy < 0.32484547 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-04, avg # of iterations = 5.7 total cpu time spent up to now is 325.6 secs total energy = -802.50815318 Ry Harris-Foulkes estimate = -802.56438898 Ry estimated scf accuracy < 0.16337067 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-04, avg # of iterations = 2.9 total cpu time spent up to now is 375.9 secs total energy = -802.53498281 Ry Harris-Foulkes estimate = -802.53795490 Ry estimated scf accuracy < 0.00763131 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-06, avg # of iterations = 7.7 total cpu time spent up to now is 458.3 secs total energy = -802.53789699 Ry Harris-Foulkes estimate = -802.53812199 Ry estimated scf accuracy < 0.00068257 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-07, avg # of iterations = 3.4 total cpu time spent up to now is 513.7 secs total energy = -802.53797751 Ry Harris-Foulkes estimate = -802.53805513 Ry estimated scf accuracy < 0.00019441 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 4.5 total cpu time spent up to now is 568.1 secs total energy = -802.53799432 Ry Harris-Foulkes estimate = -802.53808855 Ry estimated scf accuracy < 0.00048318 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 2.5 total cpu time spent up to now is 615.1 secs total energy = -802.53803604 Ry Harris-Foulkes estimate = -802.53804760 Ry estimated scf accuracy < 0.00003052 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-08, avg # of iterations = 4.4 total cpu time spent up to now is 671.1 secs total energy = -802.53804287 Ry Harris-Foulkes estimate = -802.53804988 Ry estimated scf accuracy < 0.00002926 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 2.1 total cpu time spent up to now is 716.5 secs total energy = -802.53804625 Ry Harris-Foulkes estimate = -802.53804653 Ry estimated scf accuracy < 0.00000075 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-10, avg # of iterations = 4.9 total cpu time spent up to now is 801.2 secs total energy = -802.53804703 Ry Harris-Foulkes estimate = -802.53804712 Ry estimated scf accuracy < 0.00000030 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-10, avg # of iterations = 3.7 total cpu time spent up to now is 851.6 secs total energy = -802.53804705 Ry Harris-Foulkes estimate = -802.53804707 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-11, avg # of iterations = 4.3 total cpu time spent up to now is 921.0 secs total energy = -802.53804707 Ry Harris-Foulkes estimate = -802.53804709 Ry estimated scf accuracy < 0.00000007 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-11, avg # of iterations = 3.1 total cpu time spent up to now is 971.1 secs total energy = -802.53804707 Ry Harris-Foulkes estimate = -802.53804708 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.67E-12, avg # of iterations = 3.5 total cpu time spent up to now is 1027.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 64451 PWs) bands (ev): -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -34.8138 -34.8138 -34.8137 -34.8137 -34.8128 -34.8128 -34.8128 -34.8128 -34.3501 -34.3501 -34.3501 -34.3501 -34.3410 -34.3410 -34.3410 -34.3410 -16.0833 -16.0833 -16.0826 -16.0826 -16.0786 -16.0786 -16.0783 -16.0783 -15.7191 -15.7191 -15.7171 -15.7171 -15.7162 -15.7162 -15.7160 -15.7160 -15.7072 -15.7072 -15.6948 -15.6948 -15.6929 -15.6929 -15.6846 -15.6846 -15.6679 -15.6679 -15.6535 -15.6535 -15.6408 -15.6408 -15.6323 -15.6323 -15.3117 -15.3117 -15.3100 -15.3100 -15.2912 -15.2912 -15.2909 -15.2909 -15.2738 -15.2738 -15.2737 -15.2737 -15.2355 -15.2355 -15.2339 -15.2339 -4.1718 -4.1718 -3.9349 -3.9349 -3.0906 -3.0906 -3.0502 -3.0502 -3.0028 -3.0028 -2.8974 -2.8974 -1.0508 -1.0508 -0.8494 -0.8494 -0.7992 -0.7992 -0.5170 -0.5170 0.5017 0.5017 0.7885 0.7885 2.8959 2.8959 3.1891 3.1891 3.2103 3.2103 3.2362 3.2362 3.7959 3.7959 4.0045 4.0045 4.1436 4.1436 4.4367 4.4367 4.4471 4.4471 4.7547 4.7547 4.8429 4.8429 5.0447 5.0447 5.2429 5.2429 5.2683 5.2683 5.2698 5.2698 5.3164 5.3164 5.5157 5.5157 5.9234 5.9234 6.6466 6.6466 6.6617 6.6617 6.8520 6.8520 7.0741 7.0741 7.1400 7.1400 7.1629 7.1629 7.3823 7.3823 7.4493 7.4493 7.5089 7.5089 7.5354 7.5354 7.6829 7.6829 7.9680 7.9680 8.1100 8.1100 8.1700 8.1700 8.4854 8.4854 8.6930 8.6931 8.7628 8.7628 8.7925 8.7929 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 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 0.1298 ( 64510 PWs) bands (ev): -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -34.8138 -34.8138 -34.8137 -34.8137 -34.8128 -34.8128 -34.8128 -34.8128 -34.3501 -34.3501 -34.3501 -34.3501 -34.3410 -34.3410 -34.3410 -34.3410 -16.0831 -16.0831 -16.0828 -16.0828 -16.0785 -16.0785 -16.0784 -16.0784 -15.7181 -15.7181 -15.7171 -15.7171 -15.7167 -15.7167 -15.7164 -15.7164 -15.7049 -15.7049 -15.6990 -15.6990 -15.6907 -15.6907 -15.6874 -15.6874 -15.6631 -15.6631 -15.6564 -15.6564 -15.6383 -15.6383 -15.6342 -15.6342 -15.3113 -15.3113 -15.3104 -15.3104 -15.2911 -15.2911 -15.2910 -15.2910 -15.2738 -15.2738 -15.2737 -15.2737 -15.2351 -15.2351 -15.2344 -15.2344 -4.1192 -4.1192 -4.0018 -4.0018 -3.0638 -3.0638 -3.0422 -3.0422 -2.9897 -2.9897 -2.9404 -2.9404 -1.0076 -1.0076 -0.8970 -0.8970 -0.7032 -0.7032 -0.5677 -0.5677 0.5362 0.5362 0.6823 0.6823 2.8644 2.8644 2.9255 2.9255 3.3117 3.3117 3.6161 3.6161 3.7274 3.7274 3.9180 3.9180 4.2225 4.2225 4.3408 4.3408 4.7732 4.7732 4.8153 4.8153 4.9410 4.9410 5.0649 5.0649 5.1431 5.1431 5.2448 5.2448 5.2731 5.2731 5.3423 5.3423 5.3481 5.3481 5.5222 5.5222 6.7127 6.7127 6.7362 6.7362 6.7704 6.7704 6.8666 6.8666 6.9520 6.9520 7.1535 7.1535 7.2961 7.2961 7.3718 7.3718 7.7117 7.7117 7.8237 7.8237 7.9614 7.9614 8.1097 8.1097 8.1809 8.1809 8.2967 8.2967 8.3728 8.3728 8.5467 8.5467 8.6455 8.6455 8.8694 8.8699 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 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 0.1376-0.0000 ( 64470 PWs) bands (ev): -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -34.8138 -34.8138 -34.8137 -34.8137 -34.8128 -34.8128 -34.8128 -34.8128 -34.3501 -34.3501 -34.3501 -34.3501 -34.3410 -34.3410 -34.3410 -34.3410 -16.0833 -16.0833 -16.0829 -16.0829 -16.0784 -16.0784 -16.0782 -16.0782 -15.7182 -15.7182 -15.7172 -15.7172 -15.7164 -15.7164 -15.7160 -15.7160 -15.7054 -15.7054 -15.6997 -15.6997 -15.6902 -15.6902 -15.6871 -15.6871 -15.6630 -15.6630 -15.6565 -15.6565 -15.6384 -15.6384 -15.6342 -15.6342 -15.3113 -15.3113 -15.3104 -15.3104 -15.2911 -15.2911 -15.2910 -15.2910 -15.2738 -15.2738 -15.2737 -15.2737 -15.2351 -15.2351 -15.2343 -15.2343 -4.0464 -4.0464 -3.8352 -3.8352 -3.6425 -3.6425 -3.4698 -3.4698 -2.3315 -2.3315 -2.3049 -2.3049 -1.5678 -1.5678 -1.5300 -1.5300 -0.2486 -0.2486 -0.1828 -0.1828 0.4296 0.4296 0.6711 0.6711 2.7250 2.7250 2.8375 2.8375 3.1404 3.1404 3.2041 3.2041 3.8923 3.8923 4.2086 4.2086 4.6001 4.6001 4.7300 4.7300 4.7792 4.7792 4.8393 4.8393 4.8567 4.8567 4.9386 4.9386 5.0334 5.0334 5.0773 5.0773 5.3556 5.3556 5.5671 5.5671 5.6957 5.6957 5.7884 5.7884 6.1207 6.1207 6.2451 6.2451 6.8461 6.8461 6.8637 6.8637 7.0289 7.0289 7.2232 7.2232 7.4519 7.4519 7.5277 7.5277 7.6749 7.6749 7.6957 7.6957 7.7693 7.7693 7.8627 7.8627 8.1888 8.1888 8.2557 8.2557 8.4061 8.4061 8.4288 8.4288 8.7505 8.7505 8.8791 8.8791 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1376 0.1298 ( 64494 PWs) bands (ev): -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -34.8138 -34.8138 -34.8137 -34.8137 -34.8128 -34.8128 -34.8128 -34.8128 -34.3501 -34.3501 -34.3501 -34.3501 -34.3410 -34.3410 -34.3410 -34.3410 -16.0832 -16.0832 -16.0830 -16.0830 -16.0784 -16.0784 -16.0783 -16.0783 -15.7177 -15.7177 -15.7172 -15.7172 -15.7166 -15.7166 -15.7163 -15.7163 -15.7030 -15.7030 -15.6993 -15.6993 -15.6923 -15.6923 -15.6899 -15.6899 -15.6598 -15.6598 -15.6565 -15.6565 -15.6379 -15.6379 -15.6356 -15.6356 -15.3110 -15.3110 -15.3106 -15.3106 -15.2911 -15.2911 -15.2911 -15.2911 -15.2737 -15.2737 -15.2737 -15.2737 -15.2349 -15.2349 -15.2345 -15.2345 -3.9969 -3.9969 -3.8901 -3.8901 -3.6081 -3.6081 -3.5198 -3.5198 -2.3155 -2.3155 -2.3010 -2.3010 -1.5449 -1.5449 -1.5256 -1.5256 -0.2441 -0.2441 -0.2100 -0.2100 0.4768 0.4768 0.5970 0.5970 2.6702 2.6702 2.7835 2.7835 3.1284 3.1284 3.3004 3.3004 4.1653 4.1653 4.2756 4.2756 4.4401 4.4401 4.7481 4.7481 4.7995 4.7995 4.8350 4.8350 4.9187 4.9187 4.9493 4.9493 4.9931 4.9931 5.1519 5.1519 5.2376 5.2376 5.4024 5.4024 5.6165 5.6165 5.6800 5.6800 6.1756 6.1756 6.2380 6.2380 6.8501 6.8501 6.9984 6.9984 7.0673 7.0673 7.1943 7.1943 7.4114 7.4114 7.5557 7.5557 7.6475 7.6475 7.7650 7.7650 7.8050 7.8050 7.8538 7.8538 8.1068 8.1068 8.2490 8.2490 8.2675 8.2675 8.5607 8.5607 8.6094 8.6094 8.7279 8.7279 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 64467 PWs) bands (ev): -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -34.8134 -34.8134 -34.8134 -34.8134 -34.8125 -34.8125 -34.8125 -34.8125 -34.3497 -34.3497 -34.3497 -34.3497 -34.3406 -34.3406 -34.3406 -34.3406 -16.0856 -16.0856 -16.0850 -16.0850 -16.0813 -16.0813 -16.0811 -16.0811 -15.7240 -15.7240 -15.7225 -15.7225 -15.7214 -15.7214 -15.7210 -15.7210 -15.7060 -15.7060 -15.6955 -15.6955 -15.6915 -15.6915 -15.6845 -15.6845 -15.6678 -15.6678 -15.6567 -15.6567 -15.6434 -15.6434 -15.6362 -15.6362 -15.3133 -15.3133 -15.3122 -15.3122 -15.2971 -15.2971 -15.2966 -15.2966 -15.2772 -15.2772 -15.2771 -15.2771 -15.2357 -15.2357 -15.2344 -15.2344 -4.0398 -4.0398 -3.8413 -3.8413 -2.9984 -2.9984 -2.9809 -2.9809 -2.9411 -2.9411 -2.8403 -2.8403 -0.9389 -0.9389 -0.7615 -0.7615 -0.7199 -0.7199 -0.4851 -0.4851 0.6554 0.6554 0.9047 0.9047 3.0791 3.0791 3.1532 3.1532 3.2417 3.2417 3.3533 3.3533 3.6780 3.6780 3.7498 3.7498 3.8424 3.8424 4.1278 4.1278 4.2015 4.2015 4.2227 4.2227 4.5709 4.5709 4.5750 4.5750 4.6902 4.6902 4.7262 4.7262 4.8320 4.8320 5.3360 5.3360 5.6214 5.6214 5.7208 5.7208 5.7899 5.7899 5.9575 5.9575 6.2738 6.2738 6.4141 6.4141 6.7409 6.7409 6.8444 6.8444 7.2457 7.2457 7.3964 7.3964 7.6855 7.6855 7.7497 7.7497 8.1411 8.1411 8.2040 8.2040 8.3080 8.3080 8.3401 8.3401 8.5891 8.5891 8.8151 8.8151 8.8292 8.8292 8.9845 8.9845 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1298 ( 64480 PWs) bands (ev): -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -34.8134 -34.8134 -34.8134 -34.8134 -34.8125 -34.8125 -34.8125 -34.8125 -34.3497 -34.3497 -34.3497 -34.3497 -34.3406 -34.3406 -34.3406 -34.3406 -16.0854 -16.0854 -16.0851 -16.0851 -16.0812 -16.0812 -16.0811 -16.0811 -15.7237 -15.7237 -15.7225 -15.7225 -15.7217 -15.7217 -15.7210 -15.7210 -15.7039 -15.7039 -15.6988 -15.6988 -15.6900 -15.6900 -15.6866 -15.6866 -15.6645 -15.6645 -15.6584 -15.6584 -15.6424 -15.6424 -15.6370 -15.6370 -15.3130 -15.3130 -15.3124 -15.3124 -15.2974 -15.2974 -15.2962 -15.2962 -15.2774 -15.2774 -15.2769 -15.2769 -15.2354 -15.2354 -15.2347 -15.2347 -3.9948 -3.9948 -3.8962 -3.8962 -2.9843 -2.9843 -2.9753 -2.9753 -2.9233 -2.9233 -2.8742 -2.8742 -0.9023 -0.9023 -0.8078 -0.8078 -0.6417 -0.6417 -0.5277 -0.5277 0.6886 0.6886 0.8145 0.8145 3.0369 3.0369 3.0535 3.0535 3.3282 3.3282 3.5269 3.5269 3.6745 3.6745 3.8418 3.8418 3.8933 3.8933 4.0917 4.0917 4.2215 4.2215 4.2409 4.2409 4.4765 4.4765 4.5066 4.5066 4.6543 4.6543 4.7356 4.7356 5.0579 5.0579 5.2930 5.2930 5.3449 5.3449 5.4692 5.4692 5.8728 5.8728 6.0900 6.0900 6.1287 6.1287 6.3344 6.3344 6.6732 6.6732 6.9167 6.9167 7.1532 7.1532 7.4250 7.4250 7.8839 7.8839 8.0977 8.0977 8.1113 8.1113 8.1723 8.1723 8.5044 8.5044 8.5579 8.5579 8.7425 8.7425 8.7726 8.7726 9.0118 9.0118 9.1505 9.1515 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1376-0.0000 ( 64455 PWs) bands (ev): -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -34.8134 -34.8134 -34.8134 -34.8134 -34.8125 -34.8125 -34.8125 -34.8125 -34.3497 -34.3497 -34.3497 -34.3497 -34.3406 -34.3406 -34.3406 -34.3406 -16.0856 -16.0856 -16.0852 -16.0852 -16.0811 -16.0811 -16.0810 -16.0810 -15.7241 -15.7241 -15.7226 -15.7226 -15.7212 -15.7212 -15.7207 -15.7207 -15.7039 -15.7039 -15.6985 -15.6985 -15.6907 -15.6907 -15.6871 -15.6871 -15.6640 -15.6640 -15.6579 -15.6579 -15.6421 -15.6421 -15.6376 -15.6376 -15.3130 -15.3130 -15.3125 -15.3125 -15.2971 -15.2971 -15.2966 -15.2966 -15.2772 -15.2772 -15.2771 -15.2771 -15.2354 -15.2354 -15.2347 -15.2347 -3.9228 -3.9228 -3.7495 -3.7495 -3.5316 -3.5316 -3.3926 -3.3926 -2.2757 -2.2757 -2.2490 -2.2490 -1.5038 -1.5038 -1.4801 -1.4801 -0.1263 -0.1263 -0.0691 -0.0691 0.5499 0.5499 0.7577 0.7577 2.8759 2.8759 2.9808 2.9808 3.2371 3.2371 3.2788 3.2788 3.6730 3.6730 3.7597 3.7597 4.0380 4.0380 4.1188 4.1188 4.2623 4.2623 4.2884 4.2884 4.7113 4.7113 4.8646 4.8646 4.9343 4.9343 5.0007 5.0007 5.1536 5.1536 5.1956 5.1956 5.2918 5.2918 5.5035 5.5035 5.5971 5.5971 5.6753 5.6753 6.5194 6.5194 6.5904 6.5904 6.6452 6.6452 6.8504 6.8504 7.1561 7.1561 7.3412 7.3412 7.6564 7.6564 7.6790 7.6790 7.7825 7.7825 7.8165 7.8165 8.1973 8.1973 8.4173 8.4173 8.6321 8.6321 8.8512 8.8512 8.9507 8.9507 8.9990 8.9991 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1842 0.1842 0.0012 0.0012 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1376 0.1298 ( 64471 PWs) bands (ev): -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -34.8134 -34.8134 -34.8134 -34.8134 -34.8125 -34.8125 -34.8125 -34.8125 -34.3497 -34.3497 -34.3497 -34.3497 -34.3406 -34.3406 -34.3406 -34.3406 -16.0855 -16.0855 -16.0853 -16.0853 -16.0811 -16.0811 -16.0810 -16.0810 -15.7236 -15.7236 -15.7224 -15.7224 -15.7218 -15.7218 -15.7209 -15.7209 -15.7019 -15.7019 -15.6985 -15.6985 -15.6920 -15.6920 -15.6893 -15.6893 -15.6615 -15.6615 -15.6582 -15.6582 -15.6417 -15.6417 -15.6386 -15.6386 -15.3129 -15.3129 -15.3126 -15.3126 -15.2972 -15.2972 -15.2965 -15.2965 -15.2773 -15.2773 -15.2770 -15.2770 -15.2352 -15.2352 -15.2349 -15.2349 -3.8811 -3.8811 -3.7934 -3.7934 -3.5038 -3.5038 -3.4327 -3.4327 -2.2627 -2.2627 -2.2488 -2.2488 -1.4891 -1.4891 -1.4765 -1.4765 -0.1207 -0.1207 -0.0915 -0.0915 0.5909 0.5909 0.6946 0.6946 2.8366 2.8366 2.9516 2.9516 3.2089 3.2089 3.3899 3.3899 3.7712 3.7712 3.8206 3.8206 4.0839 4.0839 4.1449 4.1449 4.2808 4.2808 4.3229 4.3229 4.5762 4.5762 4.7929 4.7929 4.8715 4.8715 5.0203 5.0203 5.1657 5.1657 5.1909 5.1909 5.2301 5.2301 5.3996 5.3996 5.5829 5.5829 5.6700 5.6700 6.4006 6.4006 6.5042 6.5042 6.6457 6.6457 6.8071 6.8071 7.3173 7.3173 7.3819 7.3819 7.6937 7.6937 7.7416 7.7416 7.8969 7.8969 8.0770 8.0770 8.4029 8.4029 8.4541 8.4541 8.5873 8.5873 8.8135 8.8135 8.9791 8.9791 9.0838 9.0838 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.4085 0.4085 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 64417 PWs) bands (ev): -39.5932 -39.5932 -39.5932 -39.5932 -39.5932 -39.5932 -39.5932 -39.5932 -34.8129 -34.8129 -34.8129 -34.8129 -34.8120 -34.8120 -34.8119 -34.8119 -34.3491 -34.3491 -34.3490 -34.3490 -34.3400 -34.3400 -34.3400 -34.3400 -16.0893 -16.0893 -16.0890 -16.0890 -16.0860 -16.0860 -16.0860 -16.0860 -15.7331 -15.7331 -15.7324 -15.7324 -15.7289 -15.7289 -15.7287 -15.7287 -15.7012 -15.7012 -15.6970 -15.6970 -15.6887 -15.6887 -15.6856 -15.6856 -15.6667 -15.6667 -15.6627 -15.6627 -15.6471 -15.6471 -15.6440 -15.6440 -15.3174 -15.3174 -15.3172 -15.3172 -15.3070 -15.3070 -15.3065 -15.3065 -15.2803 -15.2803 -15.2802 -15.2802 -15.2351 -15.2351 -15.2346 -15.2346 -3.7828 -3.7828 -3.7020 -3.7020 -2.8573 -2.8573 -2.8410 -2.8410 -2.8208 -2.8208 -2.7595 -2.7595 -0.7138 -0.7138 -0.6341 -0.6341 -0.5528 -0.5528 -0.4584 -0.4584 0.9732 0.9732 1.0838 1.0838 2.5312 2.5312 2.5434 2.5434 3.3959 3.3959 3.4076 3.4076 3.4753 3.4753 3.4923 3.4923 3.6932 3.6932 3.7175 3.7175 3.9048 3.9048 4.0027 4.0027 4.1653 4.1653 4.2268 4.2268 4.2465 4.2465 4.5211 4.5211 4.9589 4.9589 5.0100 5.0100 5.1924 5.1924 5.2890 5.2890 5.3857 5.3857 5.4843 5.4843 5.7180 5.7180 5.7705 5.7705 5.8459 5.8459 5.9294 5.9294 7.2696 7.2696 7.4706 7.4706 7.7005 7.7005 7.9032 7.9032 8.2070 8.2070 8.2401 8.2401 8.4091 8.4091 8.4413 8.4413 8.5076 8.5076 8.5459 8.5459 8.7970 8.7970 9.0830 9.0830 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.0000 0.0000 k = 0.4000-0.0000 0.1298 ( 64403 PWs) bands (ev): -39.5932 -39.5932 -39.5932 -39.5932 -39.5932 -39.5932 -39.5932 -39.5932 -34.8129 -34.8129 -34.8129 -34.8129 -34.8120 -34.8120 -34.8119 -34.8119 -34.3491 -34.3491 -34.3490 -34.3490 -34.3400 -34.3400 -34.3400 -34.3400 -16.0893 -16.0893 -16.0890 -16.0890 -16.0860 -16.0860 -16.0860 -16.0860 -15.7327 -15.7327 -15.7310 -15.7310 -15.7305 -15.7305 -15.7290 -15.7290 -15.7010 -15.7010 -15.6979 -15.6979 -15.6888 -15.6888 -15.6849 -15.6849 -15.6669 -15.6669 -15.6616 -15.6616 -15.6494 -15.6494 -15.6425 -15.6425 -15.3174 -15.3174 -15.3172 -15.3172 -15.3075 -15.3075 -15.3060 -15.3060 -15.2806 -15.2806 -15.2800 -15.2800 -15.2350 -15.2350 -15.2347 -15.2347 -3.7629 -3.7629 -3.7225 -3.7225 -2.8554 -2.8554 -2.8497 -2.8497 -2.8009 -2.8009 -2.7727 -2.7727 -0.6993 -0.6993 -0.6597 -0.6597 -0.5257 -0.5257 -0.4782 -0.4782 0.9910 0.9910 1.0462 1.0462 2.6035 2.6035 2.6077 2.6077 3.3813 3.3813 3.4313 3.4313 3.4974 3.4974 3.5687 3.5687 3.6745 3.6745 3.7601 3.7601 3.8520 3.8520 3.8868 3.8868 4.0757 4.0757 4.2075 4.2075 4.3602 4.3602 4.4612 4.4612 4.6943 4.6943 4.8688 4.8688 5.2642 5.2642 5.2921 5.2921 5.3370 5.3370 5.4991 5.4991 5.6315 5.6315 5.6900 5.6900 6.0669 6.0669 6.1844 6.1844 7.3960 7.3960 7.4333 7.4333 7.8786 7.8786 7.9787 7.9787 8.1292 8.1292 8.2762 8.2762 8.3896 8.3896 8.5085 8.5085 8.6001 8.6001 8.7453 8.7453 8.9088 8.9088 9.0788 9.0788 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.0000 0.0000 k = 0.4000 0.1376-0.0000 ( 64390 PWs) bands (ev): -39.5932 -39.5932 -39.5932 -39.5932 -39.5932 -39.5932 -39.5932 -39.5932 -34.8129 -34.8129 -34.8129 -34.8129 -34.8120 -34.8120 -34.8120 -34.8120 -34.3491 -34.3491 -34.3490 -34.3490 -34.3400 -34.3400 -34.3400 -34.3400 -16.0895 -16.0895 -16.0891 -16.0891 -16.0861 -16.0861 -16.0857 -16.0857 -15.7332 -15.7332 -15.7323 -15.7323 -15.7293 -15.7293 -15.7283 -15.7283 -15.6994 -15.6994 -15.6965 -15.6965 -15.6915 -15.6915 -15.6874 -15.6874 -15.6660 -15.6660 -15.6594 -15.6594 -15.6483 -15.6483 -15.6445 -15.6445 -15.3176 -15.3176 -15.3170 -15.3170 -15.3071 -15.3071 -15.3065 -15.3065 -15.2803 -15.2803 -15.2802 -15.2802 -15.2350 -15.2350 -15.2347 -15.2347 -3.6862 -3.6862 -3.6183 -3.6183 -3.3252 -3.3252 -3.2727 -3.2727 -2.1747 -2.1747 -2.1610 -2.1610 -1.3971 -1.3971 -1.3924 -1.3924 0.1044 0.1044 0.1299 0.1299 0.8090 0.8090 0.8981 0.8981 2.6559 2.6559 2.6643 2.6643 2.9963 2.9963 3.0049 3.0049 3.3791 3.3791 3.4710 3.4710 3.6471 3.6471 3.6930 3.6930 4.1435 4.1435 4.1678 4.1678 4.4257 4.4257 4.4685 4.4685 4.6815 4.6815 4.7847 4.7847 4.9248 4.9248 4.9471 4.9471 5.0592 5.0592 5.1741 5.1741 5.3573 5.3573 5.3995 5.3995 5.5301 5.5301 5.5596 5.5596 5.9430 5.9430 6.0750 6.0750 7.2995 7.2995 7.3173 7.3173 7.5326 7.5326 7.6167 7.6167 7.9099 7.9099 8.0028 8.0028 8.4617 8.4617 8.5528 8.5528 8.7681 8.7681 8.7780 8.7780 9.1129 9.1129 9.1224 9.1224 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.0000 0.0000 k = 0.4000 0.1376 0.1298 ( 64404 PWs) bands (ev): -39.5932 -39.5932 -39.5932 -39.5932 -39.5932 -39.5932 -39.5932 -39.5932 -34.8129 -34.8129 -34.8129 -34.8129 -34.8120 -34.8120 -34.8120 -34.8120 -34.3491 -34.3491 -34.3490 -34.3490 -34.3400 -34.3400 -34.3400 -34.3400 -16.0894 -16.0894 -16.0892 -16.0892 -16.0860 -16.0860 -16.0858 -16.0858 -15.7327 -15.7327 -15.7310 -15.7310 -15.7306 -15.7306 -15.7288 -15.7288 -15.6995 -15.6995 -15.6968 -15.6968 -15.6912 -15.6912 -15.6875 -15.6875 -15.6649 -15.6649 -15.6607 -15.6607 -15.6483 -15.6483 -15.6442 -15.6442 -15.3175 -15.3175 -15.3171 -15.3171 -15.3072 -15.3072 -15.3064 -15.3064 -15.2804 -15.2804 -15.2801 -15.2801 -15.2349 -15.2349 -15.2347 -15.2347 -3.6687 -3.6687 -3.6346 -3.6346 -3.3134 -3.3134 -3.2870 -3.2870 -2.1709 -2.1709 -2.1641 -2.1641 -1.3958 -1.3958 -1.3932 -1.3932 0.1061 0.1061 0.1191 0.1191 0.8268 0.8268 0.8712 0.8712 2.6845 2.6845 2.7608 2.7608 3.0341 3.0341 3.1182 3.1182 3.2899 3.2899 3.4063 3.4063 3.6442 3.6442 3.7658 3.7658 4.0448 4.0448 4.1689 4.1689 4.2983 4.2983 4.4295 4.4295 4.5806 4.5806 4.6986 4.6986 4.8172 4.8172 4.9759 4.9759 5.0590 5.0590 5.1644 5.1644 5.3645 5.3645 5.4643 5.4643 5.5942 5.5942 5.6670 5.6670 5.9503 5.9503 6.0414 6.0414 7.4477 7.4477 7.5428 7.5428 7.6631 7.6631 7.6989 7.6989 7.8679 7.8679 8.2346 8.2346 8.3491 8.3491 8.5093 8.5093 8.5844 8.5844 8.6940 8.6940 8.9990 8.9990 9.2831 9.2831 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.0000 0.0000 k = 0.0000 0.1376-0.1298 ( 64494 PWs) bands (ev): -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 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5.4024 5.6165 5.6165 5.6800 5.6800 6.1756 6.1756 6.2380 6.2380 6.8501 6.8501 6.9984 6.9984 7.0673 7.0673 7.1943 7.1943 7.4114 7.4114 7.5557 7.5557 7.6475 7.6475 7.7650 7.7650 7.8050 7.8050 7.8538 7.8538 8.1068 8.1068 8.2490 8.2490 8.2675 8.2675 8.5607 8.5607 8.6094 8.6094 8.7279 8.7279 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.1376-0.1298 ( 64471 PWs) bands (ev): -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -39.5933 -34.8134 -34.8134 -34.8134 -34.8134 -34.8125 -34.8125 -34.8125 -34.8125 -34.3497 -34.3497 -34.3497 -34.3497 -34.3406 -34.3406 -34.3406 -34.3406 -16.0855 -16.0855 -16.0853 -16.0853 -16.0811 -16.0811 -16.0810 -16.0810 -15.7236 -15.7236 -15.7224 -15.7224 -15.7218 -15.7218 -15.7209 -15.7209 -15.7019 -15.7019 -15.6985 -15.6985 -15.6920 -15.6920 -15.6893 -15.6893 -15.6615 -15.6615 -15.6582 -15.6582 -15.6417 -15.6417 -15.6386 -15.6386 -15.3129 -15.3129 -15.3126 -15.3126 -15.2972 -15.2972 -15.2965 -15.2965 -15.2773 -15.2773 -15.2770 -15.2770 -15.2352 -15.2352 -15.2349 -15.2349 -3.8811 -3.8811 -3.7934 -3.7934 -3.5038 -3.5038 -3.4327 -3.4327 -2.2627 -2.2627 -2.2488 -2.2488 -1.4892 -1.4892 -1.4765 -1.4765 -0.1206 -0.1206 -0.0915 -0.0915 0.5909 0.5909 0.6946 0.6946 2.8366 2.8366 2.9516 2.9516 3.2089 3.2089 3.3900 3.3900 3.7712 3.7712 3.8206 3.8206 4.0839 4.0839 4.1449 4.1449 4.2808 4.2808 4.3229 4.3229 4.5762 4.5762 4.7929 4.7929 4.8715 4.8715 5.0203 5.0203 5.1657 5.1657 5.1909 5.1909 5.2301 5.2301 5.3996 5.3996 5.5829 5.5829 5.6700 5.6700 6.4006 6.4006 6.5042 6.5042 6.6457 6.6457 6.8071 6.8071 7.3173 7.3173 7.3819 7.3819 7.6937 7.6937 7.7416 7.7416 7.8969 7.8969 8.0770 8.0770 8.4029 8.4029 8.4541 8.4541 8.5873 8.5873 8.8135 8.8135 8.9791 8.9791 9.0838 9.0838 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.4084 0.4084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.1376-0.1298 ( 64404 PWs) bands (ev): -39.5932 -39.5932 -39.5932 -39.5932 -39.5932 -39.5932 -39.5932 -39.5932 -34.8129 -34.8129 -34.8129 -34.8129 -34.8120 -34.8120 -34.8120 -34.8120 -34.3491 -34.3491 -34.3490 -34.3490 -34.3400 -34.3400 -34.3400 -34.3400 -16.0894 -16.0894 -16.0892 -16.0892 -16.0860 -16.0860 -16.0858 -16.0858 -15.7326 -15.7326 -15.7310 -15.7310 -15.7306 -15.7306 -15.7288 -15.7288 -15.6995 -15.6995 -15.6968 -15.6968 -15.6912 -15.6912 -15.6875 -15.6875 -15.6649 -15.6649 -15.6607 -15.6607 -15.6483 -15.6483 -15.6442 -15.6442 -15.3175 -15.3175 -15.3171 -15.3171 -15.3072 -15.3072 -15.3064 -15.3064 -15.2804 -15.2804 -15.2801 -15.2801 -15.2349 -15.2349 -15.2347 -15.2347 -3.6687 -3.6687 -3.6346 -3.6346 -3.3134 -3.3134 -3.2870 -3.2870 -2.1709 -2.1709 -2.1641 -2.1641 -1.3958 -1.3958 -1.3932 -1.3932 0.1061 0.1061 0.1191 0.1191 0.8268 0.8268 0.8712 0.8712 2.6845 2.6845 2.7608 2.7608 3.0341 3.0341 3.1182 3.1182 3.2899 3.2899 3.4063 3.4063 3.6442 3.6442 3.7658 3.7658 4.0448 4.0448 4.1689 4.1689 4.2983 4.2983 4.4295 4.4295 4.5806 4.5806 4.6986 4.6986 4.8172 4.8172 4.9759 4.9759 5.0590 5.0590 5.1644 5.1644 5.3645 5.3645 5.4643 5.4643 5.5942 5.5942 5.6670 5.6670 5.9503 5.9503 6.0414 6.0414 7.4477 7.4477 7.5428 7.5428 7.6631 7.6631 7.6989 7.6989 7.8679 7.8679 8.2346 8.2346 8.3491 8.3491 8.5093 8.5093 8.5844 8.5844 8.6940 8.6940 8.9990 8.9990 9.2831 9.2831 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.0000 0.0000 the Fermi energy is 6.4992 ev ! total energy = -802.53804707 Ry Harris-Foulkes estimate = -802.53804708 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -287.46213833 Ry hartree contribution = 175.01776397 Ry xc contribution = -191.57380218 Ry ewald contribution = -498.51953996 Ry smearing contrib. (-TS) = -0.00033057 Ry convergence has been achieved in 15 iterations Writing output data file LiCa2Ge3.save init_run : 35.78s CPU 25.65s WALL ( 1 calls) electrons : 1376.26s CPU 1000.21s WALL ( 1 calls) Called by init_run: wfcinit : 33.04s CPU 23.64s WALL ( 1 calls) potinit : 0.38s CPU 0.36s WALL ( 1 calls) Called by electrons: c_bands : 1093.65s CPU 851.66s WALL ( 16 calls) sum_band : 267.60s CPU 138.97s WALL ( 16 calls) v_of_rho : 0.83s CPU 0.43s WALL ( 16 calls) v_h : 0.07s CPU 0.03s WALL ( 16 calls) v_xc : 0.76s CPU 0.40s WALL ( 16 calls) newd : 13.51s CPU 8.66s WALL ( 16 calls) mix_rho : 1.03s CPU 0.55s WALL ( 16 calls) Called by c_bands: init_us_2 : 9.24s CPU 4.84s WALL ( 495 calls) cegterg : 999.78s CPU 802.83s WALL ( 240 calls) Called by sum_band: sum_band:bec : 9.68s CPU 4.93s WALL ( 240 calls) addusdens : 11.08s CPU 7.66s WALL ( 16 calls) Called by *egterg: h_psi : 661.97s CPU 462.83s WALL ( 1371 calls) s_psi : 69.42s CPU 69.28s WALL ( 1371 calls) g_psi : 2.36s CPU 2.42s WALL ( 1116 calls) cdiaghg : 85.17s CPU 86.30s WALL ( 1341 calls) cegterg:over : 67.36s CPU 67.13s WALL ( 1116 calls) cegterg:upda : 67.78s CPU 73.06s WALL ( 1116 calls) cegterg:last : 20.89s CPU 20.89s WALL ( 240 calls) cdiaghg:chol : 5.54s CPU 5.82s WALL ( 1341 calls) cdiaghg:inve : 4.24s CPU 4.29s WALL ( 1341 calls) cdiaghg:para : 7.88s CPU 8.03s WALL ( 2682 calls) Called by h_psi: h_psi:vloc : 516.98s CPU 318.80s WALL ( 1371 calls) h_psi:vnl : 138.78s CPU 138.80s WALL ( 1371 calls) add_vuspsi : 68.19s CPU 68.12s WALL ( 1371 calls) General routines calbec : 144.22s CPU 108.20s WALL ( 1611 calls) fft : 1.69s CPU 0.91s WALL ( 306 calls) fftw : 630.45s CPU 364.98s WALL ( 541352 calls) Parallel routines fft_scatter : 139.07s CPU 108.45s WALL ( 541658 calls) PWSCF : 23m54.10s CPU 17m47.87s WALL This run was terminated on: 0:44: 8 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=