Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:43:32 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 73 61 17 6889 5171 777 Max 74 62 18 6902 5199 784 Sum 2657 2209 621 248205 186719 28075 bravais-lattice index = 14 lattice parameter (alat) = 7.3284 a.u. unit-cell volume = 3906.1613 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 242.0000 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)= 7.328357 celldm(2)= 2.570397 celldm(3)= 3.861269 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 2.570397 0.000000 ) a(3) = ( 0.000000 0.000000 3.861269 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.389045 -0.000000 ) b(3) = ( 0.000000 0.000000 0.258982 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Zr 4.00 91.22400 Zr( 1.00) Sb 5.00 121.76000 Sb( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.2851986 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.9306343 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -1.2851986 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.9306343 ) isym = 4 180 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 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -1.2851986 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.9306343 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.2851986 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.9306343 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.0863274), wk = 0.0277778 k( 3) = ( 0.0000000 0.1296816 -0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.1296816 0.0863274), wk = 0.0555556 k( 5) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0277778 k( 6) = ( 0.1250000 -0.0000000 0.0863274), wk = 0.0555556 k( 7) = ( 0.1250000 0.1296816 -0.0000000), wk = 0.0555556 k( 8) = ( 0.1250000 0.1296816 0.0863274), wk = 0.1111111 k( 9) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( 0.2500000 -0.0000000 0.0863274), wk = 0.0555556 k( 11) = ( 0.2500000 0.1296816 -0.0000000), wk = 0.0555556 k( 12) = ( 0.2500000 0.1296816 0.0863274), wk = 0.1111111 k( 13) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0277778 k( 14) = ( 0.3750000 -0.0000000 0.0863274), wk = 0.0555556 k( 15) = ( 0.3750000 0.1296816 -0.0000000), wk = 0.0555556 k( 16) = ( 0.3750000 0.1296816 0.0863274), wk = 0.1111111 k( 17) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 18) = ( -0.5000000 0.0000000 0.0863274), wk = 0.0277778 k( 19) = ( -0.5000000 0.1296816 0.0000000), wk = 0.0277778 k( 20) = ( -0.5000000 0.1296816 0.0863274), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0277778 k( 6) = ( 0.1250000 0.0000000 0.3333333), wk = 0.0555556 k( 7) = ( 0.1250000 0.3333333 0.0000000), wk = 0.0555556 k( 8) = ( 0.1250000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0277778 k( 14) = ( 0.3750000 0.0000000 0.3333333), wk = 0.0555556 k( 15) = ( 0.3750000 0.3333333 0.0000000), wk = 0.0555556 k( 16) = ( 0.3750000 0.3333333 0.3333333), wk = 0.1111111 k( 17) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0138889 k( 18) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0277778 k( 19) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0277778 k( 20) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 Dense grid: 248205 G-vectors FFT dimensions: ( 40, 96, 144) Smooth grid: 186719 G-vectors FFT dimensions: ( 36, 90, 128) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.72 Mb ( 1332, 134) NL pseudopotentials 6.83 Mb ( 666, 672) Each V/rho on FFT grid 0.23 Mb ( 15360) Each G-vector array 0.05 Mb ( 6894) G-vector shells 0.03 Mb ( 3484) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.89 Mb ( 1332, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 2.75 Mb ( 672, 2, 134) Arrays for rho mixing 1.88 Mb ( 15360, 8) Initial potential from superposition of free atoms starting charge 111.97334, renormalised to 112.00000 Starting wfc are 272 randomized atomic wfcs total cpu time spent up to now is 18.6 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.06E-04, avg # of iterations = 2.1 total cpu time spent up to now is 71.8 secs total energy = -397.34441977 Ry Harris-Foulkes estimate = -398.12719677 Ry estimated scf accuracy < 1.04425381 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.32E-04, avg # of iterations = 5.5 total cpu time spent up to now is 118.6 secs total energy = -396.55900301 Ry Harris-Foulkes estimate = -399.39745425 Ry estimated scf accuracy < 10.34088749 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.32E-04, avg # of iterations = 5.5 total cpu time spent up to now is 164.4 secs total energy = -397.84590766 Ry Harris-Foulkes estimate = -398.07187954 Ry estimated scf accuracy < 0.70665095 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-04, avg # of iterations = 2.9 total cpu time spent up to now is 190.8 secs total energy = -397.92688626 Ry Harris-Foulkes estimate = -397.96326627 Ry estimated scf accuracy < 0.07765002 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.93E-05, avg # of iterations = 6.5 total cpu time spent up to now is 238.4 secs total energy = -397.96216709 Ry Harris-Foulkes estimate = -397.97480753 Ry estimated scf accuracy < 0.04096771 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-05, avg # of iterations = 3.4 total cpu time spent up to now is 266.8 secs total energy = -397.96738339 Ry Harris-Foulkes estimate = -397.96918993 Ry estimated scf accuracy < 0.00595245 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-06, avg # of iterations = 12.2 total cpu time spent up to now is 317.7 secs total energy = -397.96811430 Ry Harris-Foulkes estimate = -397.96880270 Ry estimated scf accuracy < 0.00236229 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-06, avg # of iterations = 4.3 total cpu time spent up to now is 346.7 secs total energy = -397.96850046 Ry Harris-Foulkes estimate = -397.96852021 Ry estimated scf accuracy < 0.00008001 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-08, avg # of iterations = 5.4 total cpu time spent up to now is 392.3 secs total energy = -397.96857984 Ry Harris-Foulkes estimate = -397.96859544 Ry estimated scf accuracy < 0.00005446 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-08, avg # of iterations = 2.2 total cpu time spent up to now is 416.7 secs total energy = -397.96858530 Ry Harris-Foulkes estimate = -397.96858641 Ry estimated scf accuracy < 0.00000545 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-09, avg # of iterations = 5.0 total cpu time spent up to now is 459.7 secs total energy = -397.96858877 Ry Harris-Foulkes estimate = -397.96859016 Ry estimated scf accuracy < 0.00000758 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-09, avg # of iterations = 2.9 total cpu time spent up to now is 484.9 secs total energy = -397.96858929 Ry Harris-Foulkes estimate = -397.96858940 Ry estimated scf accuracy < 0.00000084 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-10, avg # of iterations = 5.1 total cpu time spent up to now is 526.4 secs total energy = -397.96858977 Ry Harris-Foulkes estimate = -397.96859002 Ry estimated scf accuracy < 0.00000142 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-10, avg # of iterations = 3.2 total cpu time spent up to now is 554.1 secs total energy = -397.96858992 Ry Harris-Foulkes estimate = -397.96858991 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-11, avg # of iterations = 5.0 total cpu time spent up to now is 599.4 secs total energy = -397.96858998 Ry Harris-Foulkes estimate = -397.96858999 Ry estimated scf accuracy < 0.00000010 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-11, avg # of iterations = 1.0 total cpu time spent up to now is 622.2 secs total energy = -397.96858997 Ry Harris-Foulkes estimate = -397.96858998 Ry estimated scf accuracy < 0.00000005 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-11, avg # of iterations = 3.9 total cpu time spent up to now is 653.6 secs total energy = -397.96858998 Ry Harris-Foulkes estimate = -397.96858999 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-11, avg # of iterations = 1.8 total cpu time spent up to now is 677.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23357 PWs) bands (ev): -3.5555 -3.5555 -3.0723 -3.0723 -2.8697 -2.8697 -2.5137 -2.5137 -2.0479 -2.0479 -1.9387 -1.9387 -1.7399 -1.7399 -1.2074 -1.2074 -1.0403 -1.0403 -1.0343 -1.0343 -0.7348 -0.7348 -0.2530 -0.2530 -0.1094 -0.1094 0.8687 0.8687 0.9747 0.9747 1.1514 1.1514 3.2857 3.2857 4.0652 4.0652 4.1334 4.1334 4.1602 4.1602 4.3793 4.3793 4.5377 4.5377 4.6174 4.6174 5.0543 5.0543 5.1565 5.1565 5.3310 5.3310 5.4769 5.4769 5.5718 5.5718 5.5837 5.5837 6.1337 6.1337 6.4369 6.4369 6.4709 6.4709 6.4985 6.4985 6.5745 6.5745 6.6839 6.6839 6.7491 6.7491 6.8795 6.8795 6.9467 6.9467 7.0597 7.0597 7.1236 7.1236 7.1732 7.1732 7.2533 7.2533 7.3467 7.3467 7.3594 7.3594 7.5305 7.5305 7.5687 7.5687 7.6396 7.6396 7.9563 7.9563 8.0826 8.0826 8.1978 8.1978 8.4005 8.4005 8.4913 8.4913 8.5037 8.5037 8.5867 8.5867 8.7547 8.7547 8.8735 8.8735 9.2714 9.2714 9.2800 9.2800 9.3771 9.3771 9.5264 9.5264 9.5459 9.5459 9.6419 9.6419 9.6840 9.6840 9.7744 9.7744 9.8738 9.8738 9.9562 9.9562 10.0700 10.0700 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 0.9785 0.9785 0.0073 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0863 ( 23320 PWs) bands (ev): -3.4876 -3.4876 -3.2929 -3.2929 -2.6404 -2.6404 -2.5201 -2.5201 -1.9712 -1.9712 -1.9134 -1.9134 -1.8170 -1.8170 -1.6290 -1.6290 -0.9293 -0.9293 -0.8605 -0.8605 -0.5042 -0.5042 -0.3554 -0.3554 -0.0661 -0.0661 0.4387 0.4387 1.1494 1.1494 1.3035 1.3035 3.4462 3.4462 3.8567 3.8567 3.9577 3.9577 4.2371 4.2371 4.3514 4.3514 4.5694 4.5694 4.6690 4.6690 4.8694 4.8694 5.0174 5.0174 5.3209 5.3209 5.7406 5.7406 5.8511 5.8511 5.9418 5.9418 6.0285 6.0285 6.2151 6.2151 6.5003 6.5003 6.5197 6.5197 6.5576 6.5576 6.6373 6.6373 6.7025 6.7025 6.7636 6.7636 6.9547 6.9547 7.0134 7.0134 7.0340 7.0340 7.1239 7.1239 7.1418 7.1418 7.2476 7.2476 7.2951 7.2951 7.7631 7.7631 7.7755 7.7755 7.8753 7.8753 7.9643 7.9643 7.9979 7.9979 8.2609 8.2609 8.3690 8.3690 8.4510 8.4510 8.5353 8.5353 8.5930 8.5930 8.6457 8.6457 8.8515 8.8515 9.2248 9.2248 9.2922 9.2922 9.3366 9.3366 9.4594 9.4594 9.6123 9.6123 9.6490 9.6490 9.6927 9.6927 9.7906 9.7906 9.8767 9.8767 9.9515 9.9515 9.9735 9.9735 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 0.0358 0.0358 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1297-0.0000 ( 23318 PWs) bands (ev): -3.4061 -3.4061 -3.0125 -3.0125 -2.9630 -2.9630 -2.7796 -2.7796 -2.2007 -2.2007 -2.0331 -2.0331 -1.5279 -1.5279 -1.1869 -1.1869 -1.0077 -1.0077 -0.8225 -0.8225 -0.5300 -0.5300 -0.2958 -0.2958 -0.0246 -0.0246 0.3936 0.3936 1.2277 1.2277 1.2573 1.2573 3.1436 3.1436 3.2857 3.2857 3.8961 3.8961 4.0017 4.0017 4.4316 4.4316 4.4842 4.4842 4.5995 4.5995 4.8460 4.8460 5.5711 5.5711 5.6082 5.6082 6.0178 6.0178 6.0548 6.0548 6.2262 6.2262 6.3795 6.3795 6.4912 6.4912 6.5304 6.5304 6.5808 6.5808 6.6370 6.6370 6.6656 6.6656 6.7300 6.7300 6.7761 6.7761 6.8149 6.8149 6.9252 6.9252 7.0026 7.0026 7.2410 7.2410 7.3055 7.3055 7.3496 7.3496 7.4381 7.4381 7.5021 7.5021 7.5489 7.5489 7.6040 7.6040 7.7069 7.7069 7.7761 7.7761 7.8773 7.8773 8.0047 8.0047 8.1025 8.1025 8.5783 8.5783 8.7492 8.7492 8.8857 8.8857 9.0580 9.0580 9.2471 9.2471 9.3063 9.3063 9.3225 9.3225 9.4217 9.4217 9.5068 9.5068 9.7233 9.7233 9.7766 9.7766 9.8654 9.8654 9.9140 9.9140 9.9616 9.9616 10.0637 10.0637 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 0.9857 0.9857 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1297 0.0863 ( 23343 PWs) bands (ev): -3.3429 -3.3429 -3.1692 -3.1692 -2.9124 -2.9124 -2.8008 -2.8008 -2.0607 -2.0607 -1.8544 -1.8544 -1.6372 -1.6372 -1.5094 -1.5094 -0.9406 -0.9406 -0.8711 -0.8711 -0.4396 -0.4396 -0.3000 -0.3000 0.1423 0.1423 0.4743 0.4743 1.0201 1.0201 1.2191 1.2191 3.3189 3.3189 3.4381 3.4381 3.7307 3.7307 3.8825 3.8825 4.1133 4.1133 4.6554 4.6554 4.7368 4.7368 5.2233 5.2233 5.2771 5.2771 5.5454 5.5454 5.9144 5.9144 6.0698 6.0698 6.1781 6.1781 6.3121 6.3121 6.4543 6.4543 6.5270 6.5270 6.6061 6.6061 6.6681 6.6681 6.6813 6.6813 6.7298 6.7298 6.7514 6.7514 6.9201 6.9201 6.9934 6.9934 7.1649 7.1649 7.2115 7.2115 7.2424 7.2424 7.3124 7.3124 7.3850 7.3850 7.4451 7.4451 7.5663 7.5663 7.7612 7.7612 7.8536 7.8536 7.9070 7.9070 7.9596 7.9596 8.0850 8.0850 8.1708 8.1708 8.3689 8.3689 8.4291 8.4291 8.6055 8.6055 8.7727 8.7727 9.3890 9.3890 9.4178 9.4178 9.4711 9.4711 9.5863 9.5863 9.6063 9.6063 9.6760 9.6760 9.7106 9.7106 9.8215 9.8215 9.9373 9.9374 9.9927 9.9927 10.0532 10.0532 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 0.9242 0.9242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250-0.0000-0.0000 ( 23305 PWs) bands (ev): -3.4016 -3.4016 -2.9213 -2.9213 -2.7325 -2.7325 -2.3805 -2.3805 -1.9429 -1.9429 -1.8269 -1.8269 -1.6657 -1.6657 -1.0872 -1.0872 -0.9411 -0.9411 -0.9101 -0.9101 -0.6381 -0.6381 -0.1839 -0.1839 -0.0400 -0.0400 0.8154 0.8154 0.9796 0.9796 1.1349 1.1349 3.3825 3.3825 4.0731 4.0731 4.2202 4.2202 4.2791 4.2791 4.4592 4.4592 4.6150 4.6150 4.7340 4.7340 4.7886 4.7886 4.9156 4.9156 5.2645 5.2645 5.3647 5.3647 5.4584 5.4584 5.5124 5.5124 5.6046 5.6046 5.9647 5.9647 6.1168 6.1168 6.1783 6.1783 6.3215 6.3215 6.3646 6.3646 6.4509 6.4509 6.5577 6.5577 6.5792 6.5792 6.6638 6.6638 6.7685 6.7685 7.0347 7.0347 7.0693 7.0693 7.2499 7.2499 7.3507 7.3507 7.3968 7.3968 7.4724 7.4724 7.7184 7.7184 7.7912 7.7912 8.0292 8.0292 8.0626 8.0626 8.1493 8.1493 8.2116 8.2116 8.3094 8.3094 8.3487 8.3487 8.5737 8.5737 8.8287 8.8287 9.0284 9.0284 9.1136 9.1136 9.3369 9.3369 9.3597 9.3597 9.5201 9.5201 9.5723 9.5723 9.8203 9.8203 9.9288 9.9288 9.9679 9.9680 10.0849 10.0849 10.2030 10.2031 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 0.1654 0.1654 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250-0.0000 0.0863 ( 23326 PWs) bands (ev): -3.3346 -3.3346 -3.1421 -3.1421 -2.5045 -2.5045 -2.3869 -2.3869 -1.8666 -1.8666 -1.8038 -1.8038 -1.7329 -1.7329 -1.5131 -1.5131 -0.8097 -0.8097 -0.7455 -0.7455 -0.4216 -0.4216 -0.2794 -0.2794 -0.0070 -0.0070 0.4521 0.4521 1.1236 1.1236 1.2437 1.2437 3.5474 3.5474 3.9638 3.9638 4.0757 4.0757 4.3002 4.3002 4.3490 4.3490 4.5610 4.5610 4.6599 4.6599 4.8650 4.8650 4.9520 4.9520 5.2416 5.2416 5.3713 5.3713 5.5295 5.5295 5.7314 5.7314 5.8039 5.8039 5.8984 5.8984 6.0317 6.0317 6.1760 6.1760 6.3033 6.3033 6.3443 6.3443 6.4452 6.4452 6.4880 6.4880 6.5752 6.5752 6.6653 6.6653 6.7326 6.7326 7.0025 7.0025 7.1233 7.1233 7.2409 7.2409 7.2629 7.2629 7.4565 7.4565 7.5979 7.5979 7.6603 7.6603 7.7441 7.7441 7.9921 7.9921 8.0434 8.0434 8.1560 8.1560 8.2356 8.2356 8.3407 8.3407 8.4028 8.4028 8.7264 8.7264 8.7870 8.7870 8.9003 8.9003 9.0400 9.0400 9.2986 9.2986 9.3639 9.3639 9.5356 9.5356 9.5785 9.5785 9.7997 9.7997 9.8742 9.8742 9.9562 9.9562 9.9954 9.9954 10.2851 10.2851 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 0.9973 0.9973 0.8098 0.8098 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1250 0.1297-0.0000 ( 23328 PWs) bands (ev): -3.2559 -3.2559 -2.8733 -2.8733 -2.8152 -2.8152 -2.6383 -2.6383 -2.0783 -2.0783 -1.9274 -1.9274 -1.4392 -1.4392 -1.0981 -1.0981 -0.9036 -0.9036 -0.7214 -0.7214 -0.4378 -0.4378 -0.2234 -0.2234 0.0368 0.0368 0.4171 0.4171 1.1912 1.1912 1.1980 1.1980 3.2825 3.2825 3.4433 3.4433 4.0018 4.0018 4.0470 4.0470 4.5432 4.5432 4.5860 4.5860 4.6479 4.6479 4.8297 4.8297 5.1074 5.1074 5.2688 5.2688 5.4393 5.4393 5.7798 5.7798 5.8200 5.8200 5.9324 5.9324 6.0348 6.0348 6.1762 6.1762 6.2529 6.2529 6.4437 6.4437 6.4926 6.4926 6.6164 6.6164 6.6756 6.6756 6.7640 6.7640 6.8067 6.8067 6.8853 6.8853 6.9110 6.9110 6.9452 6.9452 7.1492 7.1492 7.2874 7.2874 7.3915 7.3915 7.4319 7.4319 7.5721 7.5721 7.6110 7.6110 7.6802 7.6802 7.8551 7.8551 7.9378 7.9378 8.1709 8.1709 8.3944 8.3944 8.4303 8.4303 8.5395 8.5395 8.6850 8.6850 8.9408 8.9408 8.9896 8.9896 9.2751 9.2751 9.6593 9.6593 9.7079 9.7079 9.8357 9.8357 9.8997 9.8997 9.9257 9.9257 10.0667 10.0667 10.1225 10.1226 10.1819 10.1820 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 0.9999 0.9999 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 0.0000 0.0000 k = 0.1250 0.1297 0.0863 ( 23322 PWs) bands (ev): -3.1935 -3.1935 -3.0228 -3.0228 -2.7705 -2.7705 -2.6603 -2.6603 -1.9432 -1.9432 -1.7554 -1.7554 -1.5347 -1.5347 -1.4105 -1.4105 -0.8379 -0.8379 -0.7651 -0.7651 -0.3587 -0.3587 -0.2254 -0.2254 0.1857 0.1857 0.4821 0.4821 1.0182 1.0182 1.1764 1.1764 3.4536 3.4536 3.5812 3.5812 3.8472 3.8472 3.9815 3.9815 4.1921 4.1921 4.5543 4.5543 4.6769 4.6769 4.9190 4.9190 5.2399 5.2399 5.4573 5.4573 5.6339 5.6339 5.7681 5.7681 5.8628 5.8628 5.9450 5.9450 6.0253 6.0253 6.1174 6.1174 6.1904 6.1904 6.3249 6.3249 6.4407 6.4407 6.5030 6.5030 6.5987 6.5987 6.7248 6.7248 6.8098 6.8098 6.8688 6.8688 6.9154 6.9154 6.9799 6.9799 7.1924 7.1924 7.2823 7.2823 7.3357 7.3357 7.4460 7.4460 7.5590 7.5590 7.7262 7.7262 7.7665 7.7665 7.8307 7.8307 8.0133 8.0133 8.1018 8.1018 8.2557 8.2557 8.4855 8.4855 8.5892 8.5892 8.7405 8.7405 9.0333 9.0333 9.2068 9.2068 9.2650 9.2650 9.5052 9.5052 9.6352 9.6352 9.7229 9.7229 9.8650 9.8650 9.9255 9.9255 9.9892 9.9892 10.1755 10.1756 10.2342 10.2347 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 0.9924 0.9924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 23306 PWs) bands (ev): -2.9503 -2.9503 -2.4783 -2.4783 -2.3353 -2.3353 -1.9902 -1.9902 -1.6708 -1.6708 -1.4993 -1.4993 -1.4719 -1.4719 -0.7606 -0.7606 -0.7101 -0.7101 -0.5696 -0.5696 -0.3724 -0.3724 -0.0088 -0.0088 0.0972 0.0972 0.5191 0.5191 0.8508 0.8508 0.9529 0.9529 3.5566 3.5566 3.8289 3.8289 3.9634 3.9634 4.0548 4.0548 4.1607 4.1607 4.3046 4.3046 4.6206 4.6206 4.6829 4.6829 4.8339 4.8339 4.9057 4.9057 5.0067 5.0067 5.3505 5.3505 5.3802 5.3802 5.4541 5.4541 5.5267 5.5267 5.5887 5.5887 5.7209 5.7209 5.9252 5.9252 5.9577 5.9577 6.0304 6.0304 6.0906 6.0906 6.1518 6.1518 6.2040 6.2040 6.3594 6.3594 6.5257 6.5257 6.7173 6.7173 6.7760 6.7760 6.9547 6.9547 7.0495 7.0495 7.0699 7.0699 7.1729 7.1729 7.4065 7.4065 7.4911 7.4911 7.5980 7.5980 7.6843 7.6843 7.7789 7.7789 7.8614 7.8614 7.9926 7.9926 8.5772 8.5772 8.6352 8.6352 8.7428 8.7428 9.3015 9.3015 9.3971 9.3971 9.4712 9.4712 9.5105 9.5105 9.7103 9.7103 9.8538 9.8538 10.0480 10.0480 10.2125 10.2125 10.2438 10.2438 10.3251 10.3251 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 0.9910 0.9910 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.0863 ( 23322 PWs) bands (ev): -2.8860 -2.8860 -2.7008 -2.7008 -2.1093 -2.1093 -1.9978 -1.9978 -1.6086 -1.6086 -1.5147 -1.5147 -1.4727 -1.4727 -1.1934 -1.1934 -0.4848 -0.4848 -0.4448 -0.4448 -0.2162 -0.2162 -0.0885 -0.0885 0.0876 0.0876 0.3572 0.3572 0.9093 0.9093 0.9596 0.9596 3.7025 3.7025 3.8245 3.8245 3.9152 3.9152 3.9851 3.9851 4.1659 4.1659 4.3913 4.3913 4.5611 4.5611 4.6681 4.6681 4.7468 4.7468 4.8201 4.8201 5.0987 5.0987 5.2216 5.2216 5.3218 5.3218 5.4610 5.4610 5.5736 5.5736 5.6281 5.6281 5.7537 5.7537 5.8118 5.8118 5.9827 5.9827 6.0120 6.0120 6.1446 6.1446 6.2278 6.2278 6.3234 6.3234 6.4402 6.4402 6.5934 6.5934 6.7390 6.7390 6.7627 6.7627 6.9210 6.9210 6.9682 6.9682 7.1361 7.1361 7.1982 7.1982 7.3868 7.3868 7.4436 7.4436 7.5578 7.5578 7.6828 7.6828 7.7805 7.7805 7.9568 7.9568 8.0441 8.0441 8.3170 8.3170 8.3499 8.3499 8.9823 8.9823 9.1878 9.1878 9.3782 9.3782 9.5066 9.5066 9.7512 9.7512 9.7901 9.7901 9.8566 9.8566 10.0247 10.0247 10.0884 10.0884 10.2334 10.2334 10.2817 10.2817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1297-0.0000 ( 23303 PWs) bands (ev): -2.8159 -2.8159 -2.4676 -2.4676 -2.3821 -2.3821 -2.2292 -2.2292 -1.7383 -1.7383 -1.6459 -1.6459 -1.1975 -1.1975 -0.8689 -0.8689 -0.6211 -0.6211 -0.4540 -0.4540 -0.1958 -0.1958 -0.0506 -0.0506 0.1372 0.1372 0.3415 0.3415 0.9212 0.9212 0.9566 0.9566 3.6197 3.6197 3.7974 3.7974 3.9121 3.9121 4.0366 4.0366 4.0670 4.0670 4.3531 4.3531 4.5636 4.5636 4.5979 4.5979 4.7796 4.7796 4.8480 4.8480 4.9799 4.9799 5.0876 5.0876 5.2417 5.2417 5.2845 5.2845 5.4963 5.4963 5.6511 5.6511 5.7104 5.7104 5.7762 5.7762 5.8565 5.8565 6.1298 6.1298 6.4399 6.4399 6.5193 6.5193 6.5642 6.5642 6.6366 6.6366 6.7131 6.7131 6.7588 6.7588 6.8236 6.8236 6.8779 6.8779 7.0149 7.0149 7.1509 7.1509 7.2165 7.2165 7.2718 7.2718 7.4527 7.4527 7.5417 7.5417 7.6037 7.6037 7.7041 7.7041 7.8122 7.8122 7.9691 7.9691 8.3521 8.3521 8.4890 8.4890 8.8426 8.8426 9.1946 9.1946 9.3666 9.3666 9.6556 9.6556 9.8004 9.8004 9.8581 9.8581 10.0529 10.0529 10.1164 10.1164 10.1973 10.1973 10.3243 10.3243 10.3552 10.3552 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 0.0667 0.0667 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1297 0.0863 ( 23301 PWs) bands (ev): -2.7566 -2.7566 -2.5954 -2.5954 -2.3577 -2.3577 -2.2520 -2.2520 -1.6246 -1.6246 -1.4922 -1.4922 -1.2590 -1.2590 -1.1344 -1.1344 -0.5582 -0.5582 -0.4843 -0.4843 -0.1510 -0.1510 -0.0409 -0.0409 0.2089 0.2089 0.3739 0.3739 0.8784 0.8784 0.9316 0.9316 3.7590 3.7590 3.8184 3.8184 3.8880 3.8880 3.9938 3.9938 4.1363 4.1363 4.2567 4.2567 4.3986 4.3986 4.5130 4.5130 4.6947 4.6947 4.8328 4.8328 5.0043 5.0043 5.0807 5.0807 5.2025 5.2025 5.3643 5.3643 5.6491 5.6491 5.7246 5.7246 5.8111 5.8111 5.8823 5.8823 5.9901 5.9901 6.1032 6.1032 6.3618 6.3618 6.5300 6.5300 6.5689 6.5689 6.6126 6.6126 6.6522 6.6522 6.7107 6.7107 6.7915 6.7915 6.9246 6.9246 6.9615 6.9615 7.0856 7.0856 7.1947 7.1947 7.2909 7.2909 7.3624 7.3624 7.4179 7.4179 7.6361 7.6361 7.8161 7.8161 7.9130 7.9130 8.0517 8.0517 8.1505 8.1505 8.3380 8.3380 9.0336 9.0336 9.2830 9.2830 9.3719 9.3719 9.5350 9.5350 9.7554 9.7554 9.8952 9.8952 9.9602 9.9602 10.1277 10.1277 10.1744 10.1744 10.2743 10.2743 10.3592 10.3592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3750-0.0000-0.0000 ( 23326 PWs) bands (ev): -2.2397 -2.2397 -1.7814 -1.7814 -1.7371 -1.7371 -1.3826 -1.3826 -1.3671 -1.3671 -1.2517 -1.2517 -1.0081 -1.0081 -0.6147 -0.6147 -0.3633 -0.3633 -0.1792 -0.1792 -0.1689 -0.1689 -0.1184 -0.1184 0.0616 0.0616 0.1690 0.1690 0.4161 0.4161 0.4293 0.4293 3.1374 3.1374 3.4981 3.4981 3.5072 3.5072 3.7539 3.7539 4.0153 4.0153 4.0306 4.0306 4.0552 4.0552 4.1992 4.1992 4.5325 4.5325 4.5399 4.5399 4.7297 4.7297 4.8950 4.8950 4.9911 4.9911 5.1661 5.1661 5.4106 5.4106 5.4444 5.4444 5.7748 5.7748 5.8078 5.8078 5.8420 5.8420 5.8744 5.8744 6.0101 6.0101 6.1079 6.1079 6.2500 6.2500 6.3580 6.3580 6.4785 6.4785 6.6238 6.6238 6.6573 6.6573 6.7277 6.7277 6.7369 6.7369 6.7661 6.7661 6.8626 6.8626 7.0115 7.0115 7.1141 7.1141 7.1657 7.1657 7.2744 7.2744 7.4081 7.4081 7.5075 7.5075 7.5342 7.5342 8.2018 8.2018 8.3664 8.3664 8.4786 8.4786 9.3345 9.3345 9.4832 9.4832 9.6197 9.6197 9.6788 9.6788 9.7351 9.7351 9.9455 9.9455 10.0306 10.0306 10.4179 10.4180 10.4671 10.4679 10.4751 10.4753 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3750-0.0000 0.0863 ( 23334 PWs) bands (ev): -2.1813 -2.1813 -2.0130 -2.0130 -1.5099 -1.5099 -1.4061 -1.4061 -1.3187 -1.3187 -1.2553 -1.2553 -0.9967 -0.9967 -0.8200 -0.8200 -0.2732 -0.2732 -0.2072 -0.2072 -0.1005 -0.1005 -0.0370 -0.0370 0.0330 0.0330 0.1224 0.1224 0.4059 0.4059 0.4141 0.4141 3.2886 3.2886 3.4929 3.4929 3.5260 3.5260 3.7232 3.7232 3.7712 3.7712 3.8605 3.8605 4.1641 4.1641 4.3440 4.3440 4.5613 4.5613 4.6676 4.6676 4.7268 4.7268 4.7868 4.7868 5.0605 5.0605 5.1259 5.1259 5.1993 5.1993 5.4154 5.4154 5.6153 5.6153 5.8848 5.8848 5.9219 5.9219 6.0017 6.0017 6.1406 6.1406 6.1972 6.1972 6.2884 6.2884 6.4066 6.4066 6.4765 6.4765 6.5123 6.5123 6.5872 6.5872 6.6655 6.6655 6.7161 6.7161 6.8018 6.8018 6.8878 6.8878 6.9336 6.9336 7.0960 7.0960 7.2951 7.2951 7.4130 7.4130 7.4369 7.4369 7.5116 7.5116 7.5595 7.5595 7.9176 7.9176 8.1645 8.1645 8.7843 8.7843 9.2091 9.2091 9.4558 9.4558 9.5554 9.5554 9.6417 9.6417 9.6691 9.6691 9.9521 9.9521 10.1438 10.1438 10.2409 10.2409 10.4358 10.4359 10.5922 10.5924 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 0.8387 0.8387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3750 0.1297-0.0000 ( 23312 PWs) bands (ev): -2.1275 -2.1275 -1.8428 -1.8428 -1.7069 -1.7069 -1.6255 -1.6255 -1.3145 -1.3145 -1.2910 -1.2910 -0.8770 -0.8770 -0.6756 -0.6756 -0.2819 -0.2819 -0.1933 -0.1933 -0.1593 -0.1593 -0.0356 -0.0356 0.0044 0.0044 0.1441 0.1441 0.4114 0.4114 0.4155 0.4155 3.3266 3.3266 3.6111 3.6111 3.6571 3.6571 3.6866 3.6866 3.9729 3.9729 4.0031 4.0031 4.2739 4.2739 4.3513 4.3513 4.4315 4.4315 4.4603 4.4603 4.6846 4.6846 4.8550 4.8550 5.0226 5.0226 5.1658 5.1658 5.2013 5.2013 5.2955 5.2955 5.3916 5.3916 5.5639 5.5639 5.6944 5.6944 5.7306 5.7306 5.9530 5.9530 6.1745 6.1745 6.3328 6.3328 6.4555 6.4555 6.4934 6.4934 6.5191 6.5191 6.5839 6.5839 6.6537 6.6537 6.6819 6.6819 6.8658 6.8658 6.9057 6.9057 7.0423 7.0423 7.0984 7.0984 7.2049 7.2049 7.3508 7.3508 7.4329 7.4329 7.7098 7.7098 7.8740 7.8740 8.1182 8.1182 8.1902 8.1902 8.8320 8.8320 9.3501 9.3501 9.3808 9.3808 9.5049 9.5049 10.0260 10.0260 10.0773 10.0773 10.2496 10.2496 10.2876 10.2876 10.3378 10.3378 10.4380 10.4380 10.5159 10.5162 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 0.1348 0.1348 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3750 0.1297 0.0863 ( 23317 PWs) bands (ev): -2.0744 -2.0744 -1.9321 -1.9321 -1.7350 -1.7350 -1.6402 -1.6402 -1.2404 -1.2404 -1.1664 -1.1664 -0.9057 -0.9057 -0.8127 -0.8127 -0.2599 -0.2599 -0.2319 -0.2319 -0.0945 -0.0945 -0.0454 -0.0454 0.0494 0.0494 0.1213 0.1213 0.3997 0.3997 0.4036 0.4036 3.4572 3.4572 3.6279 3.6279 3.6957 3.6957 3.8146 3.8146 3.8917 3.8917 4.0474 4.0474 4.0800 4.0800 4.1893 4.1893 4.3390 4.3390 4.4691 4.4691 4.6498 4.6498 4.7471 4.7471 5.0158 5.0158 5.0608 5.0608 5.2731 5.2731 5.3298 5.3298 5.4317 5.4317 5.7372 5.7372 5.8530 5.8530 5.8893 5.8893 5.9932 5.9932 6.2100 6.2100 6.3410 6.3410 6.4581 6.4581 6.4853 6.4853 6.5138 6.5138 6.5747 6.5747 6.6186 6.6186 6.7471 6.7471 6.7790 6.7790 6.8696 6.8696 7.0007 7.0007 7.0930 7.0930 7.2210 7.2210 7.3170 7.3170 7.4821 7.4821 7.6166 7.6166 7.7681 7.7681 7.9403 7.9403 8.1324 8.1324 9.0901 9.0901 9.2917 9.2917 9.4073 9.4073 9.5973 9.5973 9.8878 9.8878 10.0681 10.0681 10.2577 10.2577 10.3126 10.3126 10.3931 10.3931 10.4328 10.4329 10.5495 10.5495 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 ( 23312 PWs) bands (ev): -1.4389 -1.4389 -1.4389 -1.4389 -1.1578 -1.1578 -1.1578 -1.1578 -0.9973 -0.9973 -0.9973 -0.9973 -0.9266 -0.9266 -0.9266 -0.9266 -0.4445 -0.4445 -0.4445 -0.4445 -0.3153 -0.3153 -0.3153 -0.3153 0.0231 0.0231 0.0231 0.0231 0.3564 0.3564 0.3564 0.3564 3.3164 3.3164 3.3164 3.3164 3.5317 3.5317 3.5317 3.5317 3.5532 3.5532 3.5532 3.5532 3.8028 3.8028 3.8028 3.8028 4.3817 4.3817 4.3817 4.3817 4.7857 4.7857 4.7857 4.7857 4.9838 4.9838 4.9838 4.9838 5.2539 5.2539 5.2539 5.2539 5.7766 5.7766 5.7766 5.7766 6.0486 6.0486 6.0486 6.0486 6.1898 6.1898 6.1898 6.1898 6.3306 6.3306 6.3306 6.3306 6.4159 6.4159 6.4159 6.4159 6.6101 6.6101 6.6101 6.6101 6.7938 6.7938 6.7938 6.7938 6.8917 6.8917 6.8917 6.8917 7.0397 7.0397 7.0397 7.0397 7.1926 7.1926 7.1926 7.1926 7.3511 7.3511 7.3511 7.3511 8.0708 8.0708 8.0708 8.0708 8.7868 8.7868 8.7868 8.7868 9.4512 9.4512 9.4512 9.4512 9.6842 9.6842 9.6842 9.6842 10.1075 10.1075 10.1075 10.1075 10.2431 10.2431 10.2431 10.2431 10.4694 10.4694 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 0.8121 0.8121 0.8121 0.8121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0863 ( 23336 PWs) bands (ev): -1.4288 -1.4288 -1.4267 -1.4267 -1.1583 -1.1583 -1.1578 -1.1578 -1.0718 -1.0718 -1.0680 -1.0680 -0.8691 -0.8691 -0.8689 -0.8689 -0.4145 -0.4145 -0.4116 -0.4116 -0.3149 -0.3149 -0.3136 -0.3136 -0.0140 -0.0140 -0.0110 -0.0110 0.3582 0.3582 0.3599 0.3599 3.3669 3.3669 3.3804 3.3804 3.5493 3.5493 3.5546 3.5546 3.5803 3.5803 3.5926 3.5926 3.7109 3.7109 3.7192 3.7192 4.3857 4.3857 4.4031 4.4031 4.6095 4.6095 4.6567 4.6567 5.0815 5.0815 5.1016 5.1016 5.1606 5.1606 5.1938 5.1938 5.8165 5.8165 5.8214 5.8214 6.0129 6.0129 6.0897 6.0897 6.2092 6.2092 6.2198 6.2198 6.3334 6.3334 6.3872 6.3872 6.4889 6.4889 6.5093 6.5093 6.5472 6.5472 6.6196 6.6196 6.7634 6.7634 6.7817 6.7817 6.9332 6.9332 6.9711 6.9711 7.0040 7.0040 7.0274 7.0274 7.2976 7.2976 7.3054 7.3054 7.3997 7.3997 7.4235 7.4235 7.6563 7.6563 7.6972 7.6972 9.0583 9.0583 9.1012 9.1012 9.3288 9.3288 9.4070 9.4070 9.5580 9.5580 9.5801 9.5801 9.8431 9.8431 9.8887 9.8887 10.5055 10.5055 10.5357 10.5361 10.5620 10.5622 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1297 0.0000 ( 23324 PWs) bands (ev): -1.3817 -1.3817 -1.3805 -1.3805 -1.2381 -1.2381 -1.2368 -1.2368 -0.9747 -0.9747 -0.9712 -0.9712 -0.9170 -0.9170 -0.9133 -0.9133 -0.4485 -0.4485 -0.4453 -0.4453 -0.3532 -0.3532 -0.3517 -0.3517 0.0909 0.0909 0.0928 0.0928 0.2613 0.2613 0.2633 0.2633 3.4513 3.4513 3.4739 3.4739 3.5085 3.5085 3.5181 3.5181 3.7975 3.7975 3.8034 3.8034 3.9218 3.9218 3.9450 3.9450 4.3235 4.3235 4.3546 4.3546 4.5574 4.5574 4.5779 4.5779 4.9419 4.9419 5.0221 5.0221 5.2681 5.2681 5.3200 5.3200 5.7024 5.7024 5.7258 5.7258 5.8765 5.8765 5.8917 5.8917 5.9869 5.9869 6.0140 6.0140 6.1544 6.1544 6.1874 6.1874 6.3490 6.3490 6.3660 6.3660 6.4084 6.4084 6.4258 6.4258 6.6252 6.6252 6.7122 6.7122 6.7758 6.7758 6.8064 6.8064 6.8480 6.8480 6.9944 6.9944 7.1924 7.1924 7.2666 7.2666 7.8345 7.8345 7.8494 7.8494 8.1627 8.1627 8.1828 8.1828 9.1000 9.1000 9.1254 9.1254 9.4277 9.4277 9.4299 9.4299 10.0866 10.0866 10.1138 10.1138 10.2460 10.2460 10.2576 10.2576 10.4496 10.4496 10.4653 10.4653 10.6101 10.6102 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1297 0.0863 ( 23346 PWs) bands (ev): -1.3742 -1.3742 -1.3714 -1.3714 -1.2362 -1.2362 -1.2341 -1.2341 -1.0282 -1.0282 -1.0204 -1.0204 -0.8890 -0.8890 -0.8830 -0.8830 -0.4338 -0.4338 -0.4201 -0.4201 -0.3434 -0.3434 -0.3367 -0.3367 0.0596 0.0596 0.0790 0.0790 0.2547 0.2547 0.2677 0.2677 3.4413 3.4413 3.4711 3.4711 3.5027 3.5027 3.6436 3.6436 3.7232 3.7232 3.8214 3.8214 3.8422 3.8422 3.9815 3.9815 4.3430 4.3430 4.4563 4.4563 4.5036 4.5036 4.6390 4.6390 4.8767 4.8767 5.0743 5.0743 5.1975 5.1975 5.2227 5.2227 5.5814 5.5814 5.6571 5.6571 5.7485 5.7485 5.8644 5.8644 5.9570 5.9570 6.0195 6.0195 6.1571 6.1571 6.2340 6.2340 6.3476 6.3476 6.3664 6.3664 6.4706 6.4706 6.5387 6.5387 6.6520 6.6520 6.6970 6.6970 6.8963 6.8963 6.9521 6.9521 7.0520 7.0520 7.1849 7.1849 7.2912 7.2912 7.3386 7.3386 7.7306 7.7306 7.7472 7.7472 7.8136 7.8136 7.9348 7.9348 9.0583 9.0583 9.0866 9.0866 9.4876 9.4876 9.6751 9.6751 9.8247 9.8247 10.0592 10.0592 10.3170 10.3170 10.3749 10.3749 10.4976 10.4976 10.5466 10.5466 10.5745 10.5746 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.8067 ev ! total energy = -397.96858998 Ry Harris-Foulkes estimate = -397.96858998 Ry estimated scf accuracy < 4.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 119.68812369 Ry hartree contribution = 5.83002517 Ry xc contribution = -249.36746310 Ry ewald contribution = -274.11898587 Ry smearing contrib. (-TS) = -0.00028988 Ry convergence has been achieved in 18 iterations Writing output data file ZrSb2.save init_run : 24.43s CPU 17.12s WALL ( 1 calls) electrons : 918.73s CPU 658.68s WALL ( 1 calls) Called by init_run: wfcinit : 22.66s CPU 16.02s WALL ( 1 calls) potinit : 0.37s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 732.19s CPU 561.10s WALL ( 19 calls) sum_band : 171.81s CPU 88.63s WALL ( 19 calls) v_of_rho : 0.45s CPU 0.23s WALL ( 19 calls) v_h : 0.03s CPU 0.02s WALL ( 19 calls) v_xc : 0.42s CPU 0.21s WALL ( 19 calls) newd : 13.82s CPU 8.40s WALL ( 19 calls) mix_rho : 0.60s CPU 0.31s WALL ( 19 calls) Called by c_bands: init_us_2 : 7.29s CPU 3.81s WALL ( 780 calls) cegterg : 645.85s CPU 516.67s WALL ( 380 calls) Called by sum_band: sum_band:bec : 23.92s CPU 12.14s WALL ( 380 calls) addusdens : 4.94s CPU 3.29s WALL ( 19 calls) Called by *egterg: h_psi : 428.80s CPU 299.01s WALL ( 2019 calls) s_psi : 57.09s CPU 56.98s WALL ( 2019 calls) g_psi : 0.94s CPU 0.97s WALL ( 1619 calls) cdiaghg : 77.58s CPU 78.54s WALL ( 1979 calls) cegterg:over : 31.63s CPU 31.56s WALL ( 1619 calls) cegterg:upda : 29.50s CPU 29.95s WALL ( 1619 calls) cegterg:last : 13.27s CPU 13.26s WALL ( 446 calls) cdiaghg:chol : 4.68s CPU 4.99s WALL ( 1979 calls) cdiaghg:inve : 3.74s CPU 3.77s WALL ( 1979 calls) cdiaghg:para : 6.93s CPU 6.94s WALL ( 3958 calls) Called by h_psi: h_psi:vloc : 318.28s CPU 192.44s WALL ( 2019 calls) h_psi:vnl : 106.89s CPU 103.78s WALL ( 2019 calls) add_vuspsi : 51.83s CPU 51.80s WALL ( 2019 calls) General routines calbec : 101.82s CPU 75.78s WALL ( 2399 calls) fft : 1.26s CPU 0.62s WALL ( 583 calls) ffts : 0.34s CPU 0.18s WALL ( 152 calls) fftw : 382.16s CPU 220.59s WALL ( 727216 calls) interpolate : 0.60s CPU 0.30s WALL ( 152 calls) Parallel routines fft_scatter : 134.40s CPU 90.50s WALL ( 727951 calls) PWSCF : 15m52.75s CPU 11m43.97s WALL This run was terminated on: 1:55:16 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=