Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:26:48 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 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 138 138 38 5261 5261 760 Max 140 140 39 5264 5264 763 Sum 4997 4997 1369 189453 189453 27405 bravais-lattice index = 14 lattice parameter (alat) = 12.3512 a.u. unit-cell volume = 1341.6739 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 118.00 number of Kohn-Sham states= 142 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)= 12.351249 celldm(2)= 1.000000 celldm(3)= 0.712056 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.712056 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.404383 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) Co 17.00 58.93320 Co( 1.00) 16 Sym. Ops., with inversion, found (14 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 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3560282 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3560282 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3560282 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3560282 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3560282 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3560282 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3560282 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3560282 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2340639), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.4681278), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.7021917), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.2340639), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.4681278), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.7021917), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.2340639), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.4681278), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.7021917), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.2340639), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.4681278), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.7021917), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.2340639), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.4681278), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.7021917), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.2340639), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.4681278), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.7021917), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 Dense grid: 189453 G-vectors FFT dimensions: ( 80, 80, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.91 Mb ( 1344, 142) NL pseudopotentials 3.57 Mb ( 672, 348) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.04 Mb ( 5262) G-vector shells 0.02 Mb ( 2423) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.65 Mb ( 1344, 568) Each subspace H/S matrix 0.31 Mb ( 142, 142) Each matrix 1.51 Mb ( 348, 2, 142) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 117.94411, renormalised to 118.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 14.8 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 45.5 secs total energy = -996.72239919 Ry Harris-Foulkes estimate = -1002.26281511 Ry estimated scf accuracy < 6.85351032 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-03, avg # of iterations = 3.1 total cpu time spent up to now is 82.0 secs total energy = -996.24000013 Ry Harris-Foulkes estimate = -1010.20733602 Ry estimated scf accuracy < 41.56416871 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-03, avg # of iterations = 3.3 total cpu time spent up to now is 116.5 secs total energy = -1000.81811754 Ry Harris-Foulkes estimate = -1001.01966732 Ry estimated scf accuracy < 0.50919130 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-04, avg # of iterations = 2.5 total cpu time spent up to now is 141.5 secs total energy = -1000.89476968 Ry Harris-Foulkes estimate = -1000.93586653 Ry estimated scf accuracy < 0.12601827 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 3.0 total cpu time spent up to now is 170.9 secs total energy = -1000.93291396 Ry Harris-Foulkes estimate = -1000.97739292 Ry estimated scf accuracy < 0.35797445 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 1.4 total cpu time spent up to now is 193.4 secs total energy = -1000.93128381 Ry Harris-Foulkes estimate = -1000.95195720 Ry estimated scf accuracy < 0.08523262 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.22E-05, avg # of iterations = 2.0 total cpu time spent up to now is 218.6 secs total energy = -1000.93723445 Ry Harris-Foulkes estimate = -1000.93887730 Ry estimated scf accuracy < 0.00348881 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-06, avg # of iterations = 4.2 total cpu time spent up to now is 255.6 secs total energy = -1000.93884408 Ry Harris-Foulkes estimate = -1000.93901407 Ry estimated scf accuracy < 0.00061354 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-07, avg # of iterations = 1.0 total cpu time spent up to now is 277.8 secs total energy = -1000.93883854 Ry Harris-Foulkes estimate = -1000.93888208 Ry estimated scf accuracy < 0.00010653 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.03E-08, avg # of iterations = 3.0 total cpu time spent up to now is 308.0 secs total energy = -1000.93889391 Ry Harris-Foulkes estimate = -1000.93890142 Ry estimated scf accuracy < 0.00002590 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 1.3 total cpu time spent up to now is 330.3 secs total energy = -1000.93889206 Ry Harris-Foulkes estimate = -1000.93889530 Ry estimated scf accuracy < 0.00000739 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-09, avg # of iterations = 3.0 total cpu time spent up to now is 361.2 secs total energy = -1000.93889555 Ry Harris-Foulkes estimate = -1000.93889599 Ry estimated scf accuracy < 0.00000155 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-09, avg # of iterations = 1.9 total cpu time spent up to now is 384.5 secs total energy = -1000.93889541 Ry Harris-Foulkes estimate = -1000.93889562 Ry estimated scf accuracy < 0.00000056 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-10, avg # of iterations = 3.0 total cpu time spent up to now is 414.0 secs total energy = -1000.93889560 Ry Harris-Foulkes estimate = -1000.93889561 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-11, avg # of iterations = 3.7 total cpu time spent up to now is 448.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23673 PWs) bands (ev): -85.4492 -85.4492 -85.4491 -85.4491 -51.1666 -51.1666 -51.1665 -51.1665 -49.5621 -49.5621 -49.5620 -49.5620 -49.2370 -49.2370 -49.2370 -49.2370 -39.0030 -39.0030 -38.9774 -38.9774 -38.9774 -38.9774 -38.9670 -38.9670 -38.9210 -38.9210 -38.9026 -38.9026 -38.9026 -38.9026 -38.8939 -38.8939 -38.6120 -38.6120 -38.5965 -38.5965 -38.5032 -38.5032 -38.4933 -38.4933 -11.9994 -11.9994 -11.7438 -11.7438 -11.7053 -11.7053 -11.6654 -11.6654 -11.6624 -11.6624 -11.6156 -11.6156 -11.5963 -11.5963 -11.5934 -11.5934 0.6718 0.6718 1.3405 1.3405 1.3444 1.3444 1.3492 1.3492 1.4856 1.4856 1.5155 1.5155 1.5493 1.5493 1.6859 1.6859 1.9080 1.9080 1.9110 1.9110 2.1634 2.1634 2.1667 2.1667 2.2056 2.2056 2.2094 2.2094 2.5140 2.5140 2.6387 2.6387 2.8147 2.8147 2.8173 2.8173 2.8327 2.8327 2.9472 2.9472 2.9591 2.9591 3.0624 3.0624 3.0634 3.0634 3.1883 3.1883 5.7034 5.7034 5.8304 5.8304 5.8639 5.8639 5.9998 5.9998 6.1322 6.1322 6.1545 6.1545 6.1949 6.1949 6.2657 6.2657 6.3349 6.3349 6.3777 6.3777 8.3378 8.3378 9.6099 9.6099 10.0467 10.0467 10.0519 10.0519 10.3710 10.3710 12.0723 12.0723 12.1268 12.1268 12.1291 12.1291 13.7752 13.7772 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 0.9998 0.9998 0.9960 0.9960 0.5800 0.5800 0.0084 0.0084 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2341 ( 23685 PWs) bands (ev): -85.4492 -85.4492 -85.4492 -85.4492 -51.1666 -51.1666 -51.1665 -51.1665 -49.5620 -49.5620 -49.5620 -49.5620 -49.2370 -49.2370 -49.2370 -49.2370 -38.9975 -38.9975 -38.9724 -38.9724 -38.9724 -38.9724 -38.9622 -38.9622 -38.9264 -38.9264 -38.9077 -38.9077 -38.9076 -38.9076 -38.8988 -38.8988 -38.6048 -38.6048 -38.5897 -38.5897 -38.5106 -38.5106 -38.5004 -38.5004 -11.9849 -11.9849 -11.7670 -11.7670 -11.6944 -11.6944 -11.6640 -11.6640 -11.6614 -11.6614 -11.6132 -11.6132 -11.5944 -11.5944 -11.5919 -11.5919 0.5942 0.5942 1.2005 1.2005 1.2154 1.2154 1.2188 1.2188 1.4980 1.4980 1.5098 1.5098 1.5110 1.5110 1.8358 1.8358 1.9898 1.9898 1.9958 1.9958 2.1320 2.1320 2.1329 2.1329 2.2327 2.2327 2.2417 2.2417 2.2606 2.2606 2.6996 2.6996 2.7008 2.7008 2.7734 2.7734 2.9101 2.9101 2.9775 2.9775 2.9866 2.9866 3.1400 3.1400 3.1425 3.1425 3.2171 3.2171 5.6972 5.6972 5.8198 5.8198 5.8322 5.8322 5.9319 5.9319 6.1658 6.1658 6.1787 6.1787 6.2420 6.2420 6.3412 6.3412 6.3679 6.3679 6.4008 6.4008 8.6164 8.6164 9.7079 9.7079 10.3365 10.3365 10.3396 10.3396 10.4781 10.4781 12.2689 12.2689 12.3299 12.3299 12.3326 12.3326 13.4719 13.4719 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 0.9995 0.9995 0.9988 0.9988 0.8874 0.8874 0.0054 0.0054 0.0008 0.0008 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4681 ( 23656 PWs) bands (ev): -85.4492 -85.4492 -85.4492 -85.4492 -51.1666 -51.1666 -51.1665 -51.1665 -49.5620 -49.5620 -49.5620 -49.5620 -49.2370 -49.2370 -49.2370 -49.2370 -38.9824 -38.9824 -38.9588 -38.9588 -38.9588 -38.9588 -38.9488 -38.9488 -38.9414 -38.9414 -38.9214 -38.9214 -38.9214 -38.9214 -38.9122 -38.9122 -38.5850 -38.5850 -38.5710 -38.5710 -38.5306 -38.5306 -38.5194 -38.5194 -11.9442 -11.9442 -11.8213 -11.8213 -11.6675 -11.6675 -11.6610 -11.6610 -11.6594 -11.6594 -11.6174 -11.6174 -11.5904 -11.5904 -11.5889 -11.5889 0.5145 0.5145 0.8534 0.8534 1.0324 1.0324 1.0338 1.0338 1.5444 1.5444 1.5773 1.5773 1.5835 1.5835 1.9431 1.9431 1.9630 1.9630 1.9695 1.9695 1.9930 1.9930 2.1654 2.1654 2.1658 2.1658 2.1886 2.1886 2.3768 2.3768 2.5759 2.5759 2.5773 2.5773 2.6845 2.6845 3.0119 3.0119 3.0178 3.0178 3.1564 3.1564 3.2457 3.2457 3.2495 3.2495 3.2731 3.2731 5.6896 5.6896 5.7632 5.7632 5.8083 5.8083 5.8545 5.8545 6.2244 6.2244 6.2265 6.2265 6.3426 6.3426 6.4127 6.4127 6.4355 6.4355 6.4367 6.4367 9.2235 9.2235 9.8621 9.8621 10.8098 10.8098 11.0594 11.0594 11.0597 11.0597 12.2767 12.2767 12.8625 12.8625 12.8657 12.8657 12.9334 12.9334 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 0.9664 0.9664 0.9610 0.9610 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7022 ( 23612 PWs) bands (ev): -85.4491 -85.4491 -85.4491 -85.4491 -51.1665 -51.1665 -51.1665 -51.1665 -49.5620 -49.5620 -49.5620 -49.5620 -49.2370 -49.2370 -49.2370 -49.2370 -38.9619 -38.9619 -38.9619 -38.9619 -38.9405 -38.9405 -38.9405 -38.9405 -38.9396 -38.9396 -38.9396 -38.9396 -38.9305 -38.9305 -38.9305 -38.9305 -38.5578 -38.5578 -38.5578 -38.5578 -38.5453 -38.5453 -38.5453 -38.5453 -11.8856 -11.8856 -11.8856 -11.8856 -11.6591 -11.6591 -11.6591 -11.6591 -11.6372 -11.6372 -11.6372 -11.6372 -11.5879 -11.5879 -11.5879 -11.5879 0.5920 0.5920 0.5920 0.5920 0.9592 0.9592 0.9592 0.9592 1.6119 1.6119 1.6119 1.6119 1.7247 1.7247 1.7247 1.7247 1.9102 1.9102 1.9102 1.9102 2.0528 2.0528 2.0528 2.0528 2.2006 2.2006 2.2006 2.2006 2.5353 2.5353 2.5353 2.5353 2.5657 2.5657 2.5657 2.5657 3.0297 3.0297 3.0297 3.0297 3.2723 3.2723 3.2723 3.2723 3.2966 3.2966 3.2966 3.2966 5.7068 5.7068 5.7068 5.7068 5.8171 5.8171 5.8171 5.8171 6.2506 6.2506 6.2506 6.2506 6.4149 6.4149 6.4149 6.4149 6.4558 6.4558 6.4558 6.4558 9.7377 9.7377 9.7377 9.7377 11.4077 11.4077 11.4077 11.4077 11.5528 11.5528 11.5528 11.5528 13.3141 13.3141 13.3141 13.3141 13.6778 13.6778 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 0.8070 0.8070 0.8070 0.8070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 23686 PWs) bands (ev): -85.4492 -85.4492 -85.4492 -85.4492 -51.1666 -51.1666 -51.1665 -51.1665 -49.5620 -49.5620 -49.5620 -49.5620 -49.2370 -49.2370 -49.2370 -49.2370 -38.9995 -38.9995 -38.9814 -38.9814 -38.9760 -38.9760 -38.9687 -38.9687 -38.9182 -38.9182 -38.9053 -38.9053 -38.9012 -38.9012 -38.8950 -38.8950 -38.6096 -38.6096 -38.5986 -38.5986 -38.5017 -38.5017 -38.4947 -38.4947 -11.9705 -11.9705 -11.7972 -11.7972 -11.7008 -11.7008 -11.6539 -11.6539 -11.6304 -11.6304 -11.6152 -11.6152 -11.6115 -11.6115 -11.6048 -11.6048 0.7979 0.7979 1.3111 1.3111 1.4019 1.4019 1.5033 1.5033 1.5230 1.5230 1.5612 1.5612 1.5805 1.5805 1.7276 1.7276 1.7898 1.7898 1.9543 1.9543 2.0369 2.0369 2.1012 2.1012 2.1241 2.1241 2.2108 2.2108 2.4070 2.4070 2.5911 2.5911 2.8097 2.8097 2.8516 2.8516 2.8988 2.8988 2.9496 2.9496 2.9604 2.9604 2.9635 2.9635 3.0599 3.0599 3.1183 3.1183 5.6843 5.6843 5.8074 5.8074 5.8481 5.8481 5.9768 5.9768 6.0286 6.0286 6.1958 6.1958 6.2353 6.2353 6.2417 6.2417 6.2683 6.2683 6.3640 6.3640 8.6499 8.6499 10.0015 10.0015 10.0242 10.0242 10.2955 10.2955 10.3029 10.3029 11.6156 11.6156 11.7625 11.7625 11.9985 11.9985 13.7653 13.7653 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 0.9957 0.9957 0.9277 0.9277 0.8894 0.8894 0.5328 0.5328 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 k = 0.0000 0.2500 0.2341 ( 23671 PWs) bands (ev): -85.4492 -85.4492 -85.4492 -85.4492 -51.1666 -51.1666 -51.1665 -51.1665 -49.5620 -49.5620 -49.5620 -49.5620 -49.2370 -49.2370 -49.2370 -49.2370 -38.9940 -38.9940 -38.9764 -38.9764 -38.9711 -38.9711 -38.9638 -38.9638 -38.9236 -38.9236 -38.9104 -38.9104 -38.9062 -38.9062 -38.8999 -38.8999 -38.6024 -38.6024 -38.5918 -38.5918 -38.5090 -38.5090 -38.5018 -38.5018 -11.9575 -11.9575 -11.8019 -11.8019 -11.7010 -11.7010 -11.6527 -11.6527 -11.6402 -11.6402 -11.6138 -11.6138 -11.6042 -11.6042 -11.6027 -11.6027 0.7232 0.7232 1.1641 1.1641 1.2657 1.2657 1.3525 1.3525 1.4841 1.4841 1.5227 1.5227 1.5379 1.5379 1.8278 1.8278 1.9310 1.9310 1.9873 1.9873 2.0112 2.0112 2.0954 2.0954 2.2270 2.2270 2.2787 2.2787 2.3019 2.3019 2.6610 2.6610 2.6659 2.6659 2.7205 2.7205 2.8549 2.8549 2.9839 2.9839 3.0282 3.0282 3.1067 3.1067 3.1200 3.1200 3.1717 3.1717 5.6833 5.6833 5.7850 5.7850 5.8313 5.8313 5.9275 5.9275 6.0824 6.0824 6.2221 6.2221 6.2563 6.2563 6.2819 6.2819 6.3279 6.3279 6.3839 6.3839 8.8938 8.8938 10.0779 10.0779 10.1760 10.1760 10.5656 10.5656 10.5849 10.5849 11.8161 11.8161 11.9800 11.9800 12.1119 12.1119 13.6811 13.6811 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 0.9713 0.9713 0.7333 0.7333 0.2957 0.2957 0.0141 0.0141 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.4681 ( 23653 PWs) bands (ev): -85.4492 -85.4492 -85.4492 -85.4492 -51.1665 -51.1665 -51.1665 -51.1665 -49.5620 -49.5620 -49.5620 -49.5620 -49.2370 -49.2370 -49.2370 -49.2370 -38.9792 -38.9792 -38.9627 -38.9627 -38.9575 -38.9575 -38.9506 -38.9506 -38.9382 -38.9382 -38.9242 -38.9242 -38.9197 -38.9197 -38.9133 -38.9133 -38.5828 -38.5828 -38.5729 -38.5729 -38.5289 -38.5289 -38.5210 -38.5210 -11.9218 -11.9218 -11.8271 -11.8271 -11.6919 -11.6919 -11.6507 -11.6507 -11.6498 -11.6498 -11.6196 -11.6196 -11.6002 -11.6002 -11.5920 -11.5920 0.6300 0.6300 0.8675 0.8675 1.0800 1.0800 1.1848 1.1848 1.4708 1.4708 1.4807 1.4807 1.5030 1.5030 1.7141 1.7141 1.9014 1.9014 2.0152 2.0152 2.1601 2.1601 2.1849 2.1849 2.2011 2.2011 2.3418 2.3418 2.4177 2.4177 2.5732 2.5732 2.5930 2.5930 2.6469 2.6469 2.8575 2.8575 2.9661 2.9661 3.1415 3.1415 3.2095 3.2095 3.2141 3.2141 3.2710 3.2710 5.6813 5.6813 5.7351 5.7351 5.8169 5.8169 5.8675 5.8675 6.1586 6.1586 6.2606 6.2606 6.2945 6.2945 6.3610 6.3610 6.4117 6.4117 6.4267 6.4267 9.4681 9.4681 10.2224 10.2224 10.5601 10.5601 11.2252 11.2252 11.2943 11.2943 11.9765 11.9765 12.3765 12.3765 12.5495 12.5495 13.2722 13.2722 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 0.9997 0.9997 0.6663 0.6663 0.1421 0.1421 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 k = 0.0000 0.2500-0.7022 ( 23662 PWs) bands (ev): -85.4492 -85.4492 -85.4492 -85.4492 -51.1665 -51.1665 -51.1665 -51.1665 -49.5620 -49.5620 -49.5620 -49.5620 -49.2370 -49.2370 -49.2370 -49.2370 -38.9594 -38.9594 -38.9593 -38.9593 -38.9432 -38.9432 -38.9424 -38.9424 -38.9402 -38.9402 -38.9395 -38.9395 -38.9308 -38.9308 -38.9308 -38.9308 -38.5559 -38.5559 -38.5559 -38.5559 -38.5471 -38.5471 -38.5471 -38.5471 -11.8733 -11.8733 -11.8729 -11.8729 -11.6772 -11.6772 -11.6613 -11.6613 -11.6488 -11.6488 -11.6227 -11.6227 -11.5985 -11.5985 -11.5879 -11.5879 0.6394 0.6394 0.6970 0.6970 1.0054 1.0054 1.1118 1.1118 1.4426 1.4426 1.4685 1.4685 1.5591 1.5591 1.5823 1.5823 1.8823 1.8823 2.0121 2.0121 2.1485 2.1485 2.2182 2.2182 2.2236 2.2236 2.3464 2.3464 2.5038 2.5038 2.5517 2.5517 2.6169 2.6169 2.6462 2.6462 2.8606 2.8606 2.9209 2.9209 3.1657 3.1657 3.2272 3.2272 3.2986 3.2986 3.3086 3.3086 5.6930 5.6930 5.6950 5.6950 5.8166 5.8166 5.8441 5.8441 6.1858 6.1858 6.2785 6.2785 6.3130 6.3130 6.4025 6.4025 6.4356 6.4356 6.4523 6.4523 10.0040 10.0040 10.0436 10.0436 11.1821 11.1821 11.2590 11.2590 11.6973 11.6973 11.7914 11.7914 12.8130 12.8130 13.0074 13.0074 13.4264 13.4264 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 0.9980 0.9980 0.3498 0.3498 0.0409 0.0409 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 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 23708 PWs) bands (ev): -85.4492 -85.4492 -85.4492 -85.4492 -51.1665 -51.1665 -51.1665 -51.1665 -49.5620 -49.5620 -49.5620 -49.5620 -49.2370 -49.2370 -49.2370 -49.2370 -38.9907 -38.9907 -38.9907 -38.9907 -38.9725 -38.9725 -38.9725 -38.9725 -38.9117 -38.9117 -38.9117 -38.9117 -38.8980 -38.8980 -38.8980 -38.8980 -38.6040 -38.6040 -38.6040 -38.6040 -38.4982 -38.4982 -38.4982 -38.4982 -11.8936 -11.8936 -11.8936 -11.8936 -11.6587 -11.6587 -11.6587 -11.6587 -11.6297 -11.6297 -11.6297 -11.6297 -11.6116 -11.6116 -11.6116 -11.6116 1.0894 1.0894 1.0894 1.0894 1.5092 1.5092 1.5092 1.5092 1.6440 1.6440 1.6440 1.6440 1.7312 1.7312 1.7312 1.7312 1.8835 1.8835 1.8835 1.8835 1.9746 1.9746 1.9746 1.9746 2.0468 2.0468 2.0468 2.0468 2.4189 2.4189 2.4189 2.4189 2.7313 2.7313 2.7313 2.7313 2.9805 2.9805 2.9805 2.9805 3.0114 3.0114 3.0114 3.0114 3.0438 3.0438 3.0438 3.0438 5.7155 5.7155 5.7155 5.7155 5.9023 5.9023 5.9023 5.9023 6.0469 6.0469 6.0469 6.0469 6.2345 6.2345 6.2345 6.2345 6.3291 6.3291 6.3291 6.3291 9.3097 9.3097 9.3097 9.3097 10.8437 10.8437 10.8437 10.8437 10.9770 10.9770 10.9770 10.9770 11.0907 11.0907 11.0907 11.0907 14.2839 14.2839 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 0.9319 0.9319 0.9319 0.9319 0.0129 0.0129 0.0129 0.0129 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.2341 ( 23662 PWs) bands (ev): -85.4492 -85.4492 -85.4492 -85.4492 -51.1665 -51.1665 -51.1665 -51.1665 -49.5620 -49.5620 -49.5620 -49.5620 -49.2370 -49.2370 -49.2370 -49.2370 -38.9855 -38.9855 -38.9855 -38.9855 -38.9676 -38.9676 -38.9676 -38.9676 -38.9169 -38.9169 -38.9169 -38.9169 -38.9029 -38.9029 -38.9029 -38.9029 -38.5970 -38.5970 -38.5970 -38.5970 -38.5053 -38.5053 -38.5053 -38.5053 -11.8858 -11.8858 -11.8858 -11.8858 -11.6653 -11.6653 -11.6653 -11.6653 -11.6282 -11.6282 -11.6282 -11.6282 -11.6090 -11.6090 -11.6090 -11.6090 1.0125 1.0125 1.0125 1.0125 1.4041 1.4041 1.4041 1.4041 1.4302 1.4302 1.4302 1.4302 1.6771 1.6771 1.6771 1.6771 2.0231 2.0231 2.0231 2.0231 2.0902 2.0902 2.0902 2.0902 2.1707 2.1707 2.1707 2.1707 2.4030 2.4030 2.4030 2.4030 2.5814 2.5814 2.5814 2.5814 2.9745 2.9745 2.9745 2.9745 3.0923 3.0923 3.0923 3.0923 3.1083 3.1083 3.1083 3.1083 5.7077 5.7077 5.7077 5.7077 5.8824 5.8824 5.8824 5.8824 6.0790 6.0790 6.0790 6.0790 6.2819 6.2819 6.2819 6.2819 6.3477 6.3477 6.3477 6.3477 9.4968 9.4968 9.4968 9.4968 10.9877 10.9877 10.9877 10.9877 11.2318 11.2318 11.2318 11.2318 11.2507 11.2507 11.2507 11.2507 14.0876 14.0876 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 0.2953 0.2953 0.2953 0.2953 0.0033 0.0033 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.4681 ( 23698 PWs) bands (ev): -85.4492 -85.4492 -85.4492 -85.4492 -51.1665 -51.1665 -51.1665 -51.1665 -49.5620 -49.5620 -49.5620 -49.5620 -49.2370 -49.2370 -49.2370 -49.2370 -38.9713 -38.9713 -38.9713 -38.9713 -38.9543 -38.9543 -38.9543 -38.9543 -38.9311 -38.9311 -38.9311 -38.9311 -38.9163 -38.9163 -38.9163 -38.9163 -38.5778 -38.5778 -38.5778 -38.5778 -38.5249 -38.5249 -38.5249 -38.5249 -11.8684 -11.8684 -11.8684 -11.8684 -11.6805 -11.6805 -11.6805 -11.6805 -11.6253 -11.6253 -11.6253 -11.6253 -11.6038 -11.6038 -11.6038 -11.6038 0.8562 0.8562 0.8562 0.8562 1.2367 1.2367 1.2367 1.2367 1.2941 1.2941 1.2941 1.2941 1.5317 1.5317 1.5317 1.5317 2.1512 2.1512 2.1512 2.1512 2.1594 2.1594 2.1594 2.1594 2.3575 2.3575 2.3575 2.3575 2.3655 2.3655 2.3655 2.3655 2.5346 2.5346 2.5346 2.5346 2.9412 2.9412 2.9412 2.9412 3.1072 3.1072 3.1072 3.1072 3.2446 3.2446 3.2446 3.2446 5.6908 5.6908 5.6908 5.6908 5.8571 5.8571 5.8571 5.8571 6.1318 6.1318 6.1318 6.1318 6.3413 6.3413 6.3413 6.3413 6.4003 6.4003 6.4003 6.4003 10.0078 10.0078 10.0078 10.0078 11.0641 11.0641 11.0641 11.0641 11.7590 11.7590 11.7590 11.7590 11.8849 11.8849 11.8849 11.8849 13.7586 13.7586 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 0.0053 0.0053 0.0053 0.0053 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.7022 ( 23696 PWs) bands (ev): -85.4492 -85.4492 -85.4492 -85.4492 -51.1665 -51.1665 -51.1665 -51.1665 -49.5620 -49.5620 -49.5620 -49.5620 -49.2370 -49.2370 -49.2370 -49.2370 -38.9554 -38.9554 -38.9554 -38.9554 -38.9470 -38.9470 -38.9470 -38.9470 -38.9396 -38.9396 -38.9396 -38.9396 -38.9310 -38.9310 -38.9310 -38.9310 -38.5515 -38.5515 -38.5515 -38.5515 -38.5513 -38.5513 -38.5513 -38.5513 -11.8585 -11.8585 -11.8585 -11.8585 -11.6894 -11.6894 -11.6894 -11.6894 -11.6238 -11.6238 -11.6238 -11.6238 -11.6011 -11.6011 -11.6011 -11.6011 0.7776 0.7776 0.7776 0.7776 1.1650 1.1650 1.1650 1.1650 1.3146 1.3146 1.3146 1.3146 1.4043 1.4043 1.4043 1.4043 2.1883 2.1883 2.1883 2.1883 2.1950 2.1950 2.1950 2.1950 2.3283 2.3283 2.3283 2.3283 2.3410 2.3410 2.3410 2.3410 2.6962 2.6962 2.6962 2.6962 2.9226 2.9226 2.9226 2.9226 3.0445 3.0445 3.0445 3.0445 3.3114 3.3114 3.3114 3.3114 5.6815 5.6815 5.6815 5.6815 5.8483 5.8483 5.8483 5.8483 6.1531 6.1531 6.1531 6.1531 6.3568 6.3568 6.3568 6.3568 6.4349 6.4349 6.4349 6.4349 10.5830 10.5830 10.5830 10.5830 10.7362 10.7362 10.7362 10.7362 12.1367 12.1367 12.1367 12.1367 12.3703 12.3703 12.3703 12.3703 13.7222 13.7222 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 0.9998 0.9998 0.9998 0.9998 0.0017 0.0017 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 23696 PWs) bands (ev): -85.4492 -85.4492 -85.4492 -85.4492 -51.1665 -51.1665 -51.1665 -51.1665 -49.5620 -49.5620 -49.5620 -49.5620 -49.2370 -49.2370 -49.2370 -49.2370 -38.9963 -38.9963 -38.9813 -38.9813 -38.9781 -38.9781 -38.9706 -38.9706 -38.9157 -38.9157 -38.9050 -38.9050 -38.9022 -38.9022 -38.8963 -38.8963 -38.6079 -38.6079 -38.6001 -38.6001 -38.5007 -38.5007 -38.4957 -38.4957 -11.9429 -11.9429 -11.7953 -11.7953 -11.7468 -11.7468 -11.6539 -11.6539 -11.6244 -11.6244 -11.6201 -11.6201 -11.6096 -11.6096 -11.5940 -11.5940 0.9215 0.9215 1.3512 1.3512 1.5469 1.5469 1.5636 1.5636 1.5669 1.5669 1.5854 1.5854 1.6043 1.6043 1.7561 1.7561 1.7949 1.7949 1.8595 1.8595 1.9897 1.9897 2.0270 2.0270 2.1500 2.1500 2.1549 2.1549 2.2978 2.2978 2.5465 2.5465 2.6375 2.6375 2.7515 2.7515 2.8074 2.8074 2.8622 2.8622 3.0206 3.0206 3.0770 3.0770 3.1272 3.1272 3.1517 3.1517 5.6455 5.6455 5.7503 5.7503 5.8591 5.8591 5.9709 5.9709 6.0153 6.0153 6.1655 6.1655 6.2128 6.2128 6.2344 6.2344 6.2579 6.2579 6.3269 6.3269 8.8845 8.8845 9.7977 9.7977 10.2480 10.2480 10.4185 10.4185 10.7700 10.7700 11.1628 11.1628 11.8357 11.8357 12.0359 12.0359 13.8313 13.8313 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 0.9995 0.9995 0.9853 0.9853 0.9320 0.9320 0.7097 0.7097 0.0152 0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2341 ( 23681 PWs) bands (ev): -85.4492 -85.4492 -85.4492 -85.4492 -51.1666 -51.1666 -51.1665 -51.1665 -49.5620 -49.5620 -49.5620 -49.5620 -49.2370 -49.2370 -49.2370 -49.2370 -38.9910 -38.9910 -38.9762 -38.9762 -38.9732 -38.9732 -38.9657 -38.9657 -38.9210 -38.9210 -38.9101 -38.9101 -38.9072 -38.9072 -38.9012 -38.9012 -38.6008 -38.6008 -38.5932 -38.5932 -38.5079 -38.5079 -38.5028 -38.5028 -11.9314 -11.9314 -11.8019 -11.8019 -11.7357 -11.7357 -11.6562 -11.6562 -11.6334 -11.6334 -11.6163 -11.6163 -11.6093 -11.6093 -11.5926 -11.5926 0.8458 0.8458 1.1683 1.1683 1.3716 1.3716 1.3919 1.3919 1.4906 1.4906 1.5609 1.5609 1.6270 1.6270 1.7212 1.7212 1.9213 1.9213 1.9713 1.9713 1.9809 1.9809 2.0268 2.0268 2.2259 2.2259 2.2519 2.2519 2.2834 2.2834 2.5934 2.5934 2.6241 2.6241 2.7741 2.7741 2.7813 2.7813 2.9380 2.9380 3.0176 3.0176 3.0617 3.0617 3.1029 3.1029 3.2137 3.2137 5.6569 5.6569 5.7387 5.7387 5.8411 5.8411 5.9295 5.9295 6.0707 6.0707 6.1879 6.1879 6.2375 6.2375 6.2743 6.2743 6.3108 6.3108 6.3296 6.3296 9.1114 9.1114 9.9648 9.9648 10.5109 10.5109 10.5422 10.5422 10.9875 10.9875 11.4021 11.4021 11.9696 11.9696 12.1978 12.1978 13.7483 13.7483 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 0.9976 0.9976 0.9161 0.9161 0.4224 0.4224 0.0477 0.0477 0.0124 0.0124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.4681 ( 23709 PWs) bands (ev): -85.4492 -85.4492 -85.4492 -85.4492 -51.1666 -51.1666 -51.1665 -51.1665 -49.5620 -49.5620 -49.5620 -49.5620 -49.2370 -49.2370 -49.2370 -49.2370 -38.9763 -38.9763 -38.9623 -38.9623 -38.9600 -38.9600 -38.9526 -38.9526 -38.9353 -38.9353 -38.9241 -38.9241 -38.9205 -38.9205 -38.9146 -38.9146 -38.5813 -38.5813 -38.5743 -38.5743 -38.5277 -38.5277 -38.5221 -38.5221 -11.9003 -11.9003 -11.8236 -11.8236 -11.7065 -11.7065 -11.6574 -11.6574 -11.6504 -11.6504 -11.6290 -11.6290 -11.6013 -11.6013 -11.5876 -11.5876 0.7353 0.7353 0.8872 0.8872 1.1828 1.1828 1.2016 1.2016 1.4021 1.4021 1.4796 1.4796 1.5505 1.5505 1.6248 1.6248 1.8730 1.8730 2.0806 2.0806 2.0909 2.0909 2.1224 2.1224 2.2755 2.2755 2.3276 2.3276 2.4971 2.4971 2.5350 2.5350 2.5889 2.5889 2.6801 2.6801 2.8413 2.8413 2.9801 2.9801 3.0989 3.0989 3.1285 3.1285 3.1529 3.1529 3.2192 3.2192 5.6686 5.6686 5.7084 5.7084 5.8260 5.8260 5.8793 5.8793 6.1555 6.1555 6.2204 6.2204 6.2680 6.2680 6.3126 6.3126 6.3759 6.3759 6.4095 6.4095 9.6798 9.6798 10.4389 10.4389 10.6032 10.6032 11.2609 11.2609 11.5490 11.5490 11.9455 11.9455 12.0185 12.0185 12.5683 12.5683 13.2870 13.2870 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 0.9998 0.9998 0.9747 0.9747 0.5383 0.5383 0.0421 0.0421 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.7022 ( 23694 PWs) bands (ev): -85.4492 -85.4492 -85.4492 -85.4492 -51.1665 -51.1665 -51.1665 -51.1665 -49.5620 -49.5620 -49.5620 -49.5620 -49.2370 -49.2370 -49.2370 -49.2370 -38.9570 -38.9570 -38.9570 -38.9570 -38.9433 -38.9433 -38.9433 -38.9433 -38.9416 -38.9416 -38.9416 -38.9416 -38.9311 -38.9311 -38.9311 -38.9311 -38.5545 -38.5545 -38.5545 -38.5545 -38.5483 -38.5483 -38.5483 -38.5483 -11.8598 -11.8598 -11.8598 -11.8598 -11.6719 -11.6719 -11.6711 -11.6711 -11.6519 -11.6519 -11.6511 -11.6511 -11.5908 -11.5908 -11.5891 -11.5891 0.7310 0.7310 0.7318 0.7318 1.1151 1.1151 1.1160 1.1160 1.3946 1.3946 1.3961 1.3961 1.5397 1.5397 1.5418 1.5418 1.9628 1.9628 1.9646 1.9646 2.1643 2.1643 2.1661 2.1661 2.3237 2.3237 2.3253 2.3253 2.5527 2.5527 2.5558 2.5558 2.6535 2.6535 2.6556 2.6556 2.8583 2.8583 2.8660 2.8660 3.1306 3.1306 3.1370 3.1370 3.2406 3.2406 3.2481 3.2481 5.6781 5.6781 5.6818 5.6818 5.8238 5.8238 5.8606 5.8606 6.1995 6.1995 6.2205 6.2205 6.3017 6.3017 6.3025 6.3025 6.4256 6.4256 6.4395 6.4395 10.2874 10.2874 10.2915 10.2915 11.2084 11.2084 11.2099 11.2099 11.8325 11.8325 11.8337 11.8337 12.6213 12.6213 12.6219 12.6219 13.8310 13.8313 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 0.9944 0.9944 0.9744 0.9744 0.0892 0.0892 0.0842 0.0842 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.0000 ( 23662 PWs) bands (ev): -85.4492 -85.4492 -85.4492 -85.4492 -51.1665 -51.1665 -51.1665 -51.1665 -49.5620 -49.5620 -49.5620 -49.5620 -49.2370 -49.2370 -49.2370 -49.2370 -38.9886 -38.9886 -38.9886 -38.9886 -38.9749 -38.9749 -38.9749 -38.9749 -38.9099 -38.9099 -38.9099 -38.9099 -38.8995 -38.8995 -38.8995 -38.8995 -38.6039 -38.6039 -38.6039 -38.6039 -38.4981 -38.4981 -38.4981 -38.4981 -11.8705 -11.8705 -11.8704 -11.8704 -11.7135 -11.7135 -11.7128 -11.7128 -11.6097 -11.6097 -11.6086 -11.6086 -11.6023 -11.6023 -11.6020 -11.6020 1.1986 1.1986 1.1997 1.1997 1.6210 1.6210 1.6212 1.6212 1.6855 1.6855 1.6873 1.6873 1.7149 1.7149 1.7155 1.7155 1.8777 1.8777 1.8782 1.8782 1.9513 1.9513 1.9527 1.9527 2.0101 2.0101 2.0184 2.0184 2.3376 2.3376 2.3398 2.3398 2.5351 2.5351 2.5409 2.5409 2.7977 2.7977 2.7992 2.7992 3.0854 3.0854 3.0865 3.0865 3.2068 3.2068 3.2121 3.2121 5.6504 5.6504 5.6649 5.6649 5.8864 5.8864 5.9286 5.9286 6.0289 6.0289 6.0583 6.0583 6.2124 6.2124 6.2251 6.2251 6.2850 6.2850 6.2985 6.2985 9.3535 9.3535 9.3538 9.3538 10.6136 10.6136 10.6152 10.6152 11.2438 11.2438 11.2459 11.2459 11.5150 11.5150 11.5166 11.5166 14.4412 14.4427 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 0.9857 0.9857 0.9646 0.9646 0.2500 0.2500 0.1102 0.1102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.2341 ( 23676 PWs) bands (ev): -85.4492 -85.4492 -85.4492 -85.4492 -51.1665 -51.1665 -51.1665 -51.1665 -49.5620 -49.5620 -49.5620 -49.5620 -49.2370 -49.2370 -49.2370 -49.2370 -38.9834 -38.9834 -38.9834 -38.9834 -38.9700 -38.9700 -38.9700 -38.9700 -38.9151 -38.9151 -38.9151 -38.9151 -38.9044 -38.9044 -38.9044 -38.9044 -38.5969 -38.5969 -38.5969 -38.5969 -38.5053 -38.5053 -38.5053 -38.5053 -11.8642 -11.8642 -11.8641 -11.8641 -11.7096 -11.7096 -11.7089 -11.7089 -11.6160 -11.6160 -11.6158 -11.6158 -11.6009 -11.6009 -11.6001 -11.6001 1.0985 1.0985 1.0993 1.0993 1.4439 1.4439 1.4464 1.4464 1.5082 1.5082 1.5097 1.5097 1.6680 1.6680 1.6702 1.6702 1.9738 1.9738 1.9768 1.9768 2.0374 2.0374 2.0404 2.0404 2.1792 2.1792 2.1843 2.1843 2.2966 2.2966 2.2974 2.2974 2.6500 2.6500 2.6537 2.6537 2.8290 2.8290 2.8339 2.8339 3.0329 3.0329 3.0339 3.0339 3.2024 3.2024 3.2065 3.2065 5.6609 5.6609 5.6713 5.6713 5.8724 5.8724 5.9078 5.9078 6.0613 6.0613 6.0838 6.0838 6.2553 6.2553 6.2580 6.2580 6.3056 6.3056 6.3071 6.3071 9.5552 9.5552 9.5556 9.5556 10.8921 10.8921 10.8934 10.8934 11.3337 11.3337 11.3366 11.3366 11.6857 11.6857 11.6875 11.6875 14.1101 14.1115 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 0.7474 0.7474 0.7087 0.7087 0.0682 0.0682 0.0615 0.0615 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.4681 ( 23706 PWs) bands (ev): -85.4492 -85.4492 -85.4492 -85.4492 -51.1665 -51.1665 -51.1665 -51.1665 -49.5620 -49.5620 -49.5620 -49.5620 -49.2370 -49.2370 -49.2370 -49.2370 -38.9692 -38.9692 -38.9692 -38.9692 -38.9569 -38.9569 -38.9569 -38.9569 -38.9292 -38.9292 -38.9292 -38.9292 -38.9177 -38.9177 -38.9177 -38.9177 -38.5777 -38.5777 -38.5777 -38.5777 -38.5248 -38.5248 -38.5248 -38.5248 -11.8509 -11.8509 -11.8508 -11.8508 -11.6977 -11.6977 -11.6971 -11.6971 -11.6373 -11.6373 -11.6367 -11.6367 -11.5948 -11.5948 -11.5936 -11.5936 0.9123 0.9123 0.9127 0.9127 1.2132 1.2132 1.2151 1.2151 1.3922 1.3922 1.3929 1.3929 1.5423 1.5423 1.5434 1.5434 2.0595 2.0595 2.0630 2.0630 2.1640 2.1640 2.1671 2.1671 2.2765 2.2765 2.2790 2.2790 2.3799 2.3799 2.3827 2.3827 2.6460 2.6460 2.6477 2.6477 2.9278 2.9278 2.9301 2.9301 3.0836 3.0836 3.0913 3.0913 3.1313 3.1313 3.1363 3.1363 5.6675 5.6675 5.6725 5.6725 5.8528 5.8528 5.8815 5.8815 6.1259 6.1259 6.1360 6.1360 6.2589 6.2589 6.2840 6.2840 6.3763 6.3763 6.3873 6.3873 10.1139 10.1139 10.1146 10.1146 11.3369 11.3369 11.3402 11.3402 11.5828 11.5828 11.5829 11.5829 12.1084 12.1084 12.1095 12.1095 13.6382 13.6388 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 0.9999 0.9999 0.6949 0.6949 0.2637 0.2637 0.0004 0.0004 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.7022 ( 23712 PWs) bands (ev): -85.4492 -85.4492 -85.4492 -85.4492 -51.1666 -51.1666 -51.1666 -51.1666 -49.5620 -49.5620 -49.5620 -49.5620 -49.2370 -49.2370 -49.2370 -49.2370 -38.9532 -38.9532 -38.9532 -38.9532 -38.9466 -38.9466 -38.9466 -38.9466 -38.9419 -38.9419 -38.9419 -38.9419 -38.9314 -38.9314 -38.9314 -38.9314 -38.5514 -38.5514 -38.5514 -38.5514 -38.5513 -38.5513 -38.5513 -38.5513 -11.8439 -11.8439 -11.8439 -11.8439 -11.6855 -11.6855 -11.6852 -11.6852 -11.6546 -11.6546 -11.6537 -11.6537 -11.5916 -11.5916 -11.5903 -11.5903 0.8278 0.8278 0.8281 0.8281 1.1221 1.1221 1.1238 1.1238 1.3967 1.3967 1.3976 1.3976 1.4392 1.4392 1.4395 1.4395 2.1166 2.1166 2.1193 2.1193 2.2235 2.2235 2.2282 2.2282 2.2808 2.2808 2.2838 2.2838 2.3815 2.3815 2.3867 2.3867 2.6793 2.6793 2.6836 2.6836 2.9482 2.9482 2.9531 2.9531 3.0231 3.0231 3.0259 3.0259 3.1978 3.1978 3.2025 3.2025 5.6645 5.6645 5.6679 5.6679 5.8454 5.8454 5.8721 5.8721 6.1601 6.1601 6.1623 6.1623 6.2546 6.2546 6.2850 6.2850 6.4184 6.4184 6.4276 6.4276 10.7907 10.7907 10.7914 10.7914 10.8995 10.8995 10.9020 10.9020 12.1282 12.1282 12.1310 12.1310 12.2542 12.2542 12.2565 12.2565 13.8410 13.8411 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 0.9997 0.9997 0.9996 0.9996 0.7575 0.7575 0.2500 0.2500 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.0000 ( 23640 PWs) bands (ev): -85.4491 -85.4491 -85.4491 -85.4491 -51.1665 -51.1665 -51.1665 -51.1665 -49.5620 -49.5620 -49.5620 -49.5620 -49.2370 -49.2370 -49.2370 -49.2370 -38.9851 -38.9851 -38.9851 -38.9851 -38.9786 -38.9786 -38.9786 -38.9786 -38.9074 -38.9074 -38.9074 -38.9074 -38.9018 -38.9018 -38.9018 -38.9018 -38.6039 -38.6039 -38.6039 -38.6039 -38.4981 -38.4981 -38.4981 -38.4981 -11.8286 -11.8286 -11.8286 -11.8286 -11.7706 -11.7706 -11.7706 -11.7706 -11.6026 -11.6026 -11.6026 -11.6026 -11.5944 -11.5944 -11.5944 -11.5944 1.3677 1.3677 1.3677 1.3677 1.6332 1.6332 1.6332 1.6332 1.7002 1.7002 1.7002 1.7002 1.7954 1.7954 1.7954 1.7954 1.8182 1.8182 1.8182 1.8182 2.0822 2.0822 2.0822 2.0822 2.1171 2.1171 2.1171 2.1171 2.1311 2.1311 2.1311 2.1311 2.2117 2.2117 2.2117 2.2117 2.7160 2.7160 2.7160 2.7160 3.1403 3.1403 3.1403 3.1403 3.2971 3.2971 3.2971 3.2971 5.6093 5.6093 5.6093 5.6093 5.9085 5.9085 5.9085 5.9085 6.0182 6.0182 6.0182 6.0182 6.1955 6.1955 6.1955 6.1955 6.2843 6.2843 6.2843 6.2843 9.3860 9.3860 9.3860 9.3860 10.5286 10.5286 10.5286 10.5286 11.5460 11.5460 11.5460 11.5460 11.8301 11.8301 11.8301 11.8301 14.8917 14.8918 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 0.9958 0.9958 0.9958 0.9958 0.2599 0.2599 0.2599 0.2599 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.2341 ( 23684 PWs) bands (ev): -85.4492 -85.4492 -85.4492 -85.4492 -51.1665 -51.1665 -51.1665 -51.1665 -49.5620 -49.5620 -49.5620 -49.5620 -49.2370 -49.2370 -49.2370 -49.2370 -38.9799 -38.9799 -38.9799 -38.9799 -38.9738 -38.9738 -38.9738 -38.9738 -38.9126 -38.9126 -38.9126 -38.9126 -38.9067 -38.9067 -38.9067 -38.9067 -38.5969 -38.5969 -38.5969 -38.5969 -38.5053 -38.5053 -38.5053 -38.5053 -11.8279 -11.8279 -11.8279 -11.8279 -11.7584 -11.7584 -11.7584 -11.7584 -11.6061 -11.6061 -11.6061 -11.6061 -11.5987 -11.5987 -11.5987 -11.5987 1.2048 1.2048 1.2048 1.2048 1.5297 1.5297 1.5297 1.5297 1.5533 1.5533 1.5533 1.5533 1.6509 1.6509 1.6509 1.6509 1.8970 1.8970 1.8970 1.8970 2.0492 2.0492 2.0492 2.0492 2.2009 2.2009 2.2009 2.2009 2.2223 2.2223 2.2223 2.2223 2.5524 2.5524 2.5524 2.5524 2.7505 2.7505 2.7505 2.7505 3.0408 3.0408 3.0408 3.0408 3.2547 3.2547 3.2547 3.2547 5.6300 5.6300 5.6300 5.6300 5.9013 5.9013 5.9013 5.9013 6.0350 6.0350 6.0350 6.0350 6.2378 6.2378 6.2378 6.2378 6.2855 6.2855 6.2855 6.2855 9.6055 9.6055 9.6055 9.6055 10.8165 10.8165 10.8165 10.8165 11.6638 11.6638 11.6638 11.6638 11.9444 11.9444 11.9444 11.9444 14.0342 14.0342 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 0.9143 0.9143 0.9143 0.9143 0.2437 0.2437 0.2437 0.2437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.4681 ( 23680 PWs) bands (ev): -85.4492 -85.4492 -85.4492 -85.4492 -51.1665 -51.1665 -51.1665 -51.1665 -49.5620 -49.5620 -49.5620 -49.5620 -49.2370 -49.2370 -49.2370 -49.2370 -38.9657 -38.9657 -38.9657 -38.9657 -38.9609 -38.9609 -38.9609 -38.9609 -38.9268 -38.9268 -38.9268 -38.9268 -38.9197 -38.9197 -38.9197 -38.9197 -38.5777 -38.5777 -38.5777 -38.5777 -38.5248 -38.5248 -38.5248 -38.5248 -11.8264 -11.8264 -11.8264 -11.8264 -11.7254 -11.7254 -11.7254 -11.7254 -11.6373 -11.6373 -11.6373 -11.6373 -11.5918 -11.5918 -11.5918 -11.5918 0.9740 0.9740 0.9740 0.9740 1.2254 1.2254 1.2254 1.2254 1.4550 1.4550 1.4550 1.4550 1.5397 1.5397 1.5397 1.5397 2.0461 2.0461 2.0461 2.0461 2.2071 2.2071 2.2071 2.2071 2.2522 2.2522 2.2522 2.2522 2.2770 2.2770 2.2770 2.2770 2.7724 2.7724 2.7724 2.7724 2.8536 2.8536 2.8536 2.8536 2.9656 2.9656 2.9656 2.9656 3.1438 3.1438 3.1438 3.1438 5.6507 5.6507 5.6507 5.6507 5.8825 5.8825 5.8825 5.8825 6.1017 6.1017 6.1017 6.1017 6.2222 6.2222 6.2222 6.2222 6.3686 6.3686 6.3686 6.3686 10.2192 10.2192 10.2192 10.2192 11.5006 11.5006 11.5006 11.5006 11.7045 11.7045 11.7045 11.7045 12.1736 12.1736 12.1736 12.1736 13.4675 13.4675 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 0.9712 0.9712 0.9712 0.9712 0.0007 0.0007 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.7022 ( 23720 PWs) bands (ev): -85.4492 -85.4492 -85.4492 -85.4492 -51.1666 -51.1666 -51.1666 -51.1666 -49.5620 -49.5620 -49.5620 -49.5620 -49.2370 -49.2370 -49.2370 -49.2370 -38.9488 -38.9488 -38.9488 -38.9488 -38.9463 -38.9463 -38.9463 -38.9463 -38.9463 -38.9463 -38.9463 -38.9463 -38.9317 -38.9317 -38.9317 -38.9317 -38.5513 -38.5513 -38.5513 -38.5513 -38.5513 -38.5513 -38.5513 -38.5513 -11.8257 -11.8257 -11.8257 -11.8257 -11.6823 -11.6823 -11.6823 -11.6823 -11.6795 -11.6795 -11.6795 -11.6795 -11.5883 -11.5883 -11.5883 -11.5883 0.8849 0.8849 0.8849 0.8849 1.1039 1.1039 1.1039 1.1039 1.4505 1.4505 1.4505 1.4505 1.4523 1.4523 1.4523 1.4523 2.1854 2.1854 2.1854 2.1854 2.2774 2.2774 2.2774 2.2774 2.2843 2.2843 2.2843 2.2843 2.2928 2.2928 2.2928 2.2928 2.5790 2.5790 2.5790 2.5790 2.9951 2.9951 2.9951 2.9951 3.0009 3.0009 3.0009 3.0009 3.1149 3.1149 3.1149 3.1149 5.6514 5.6514 5.6514 5.6514 5.8740 5.8740 5.8740 5.8740 6.1592 6.1592 6.1592 6.1592 6.1898 6.1898 6.1898 6.1898 6.4128 6.4128 6.4128 6.4128 11.0380 11.0380 11.0380 11.0380 11.0778 11.0778 11.0778 11.0778 12.1062 12.1062 12.1062 12.1062 12.1064 12.1064 12.1064 12.1064 13.7102 13.7102 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 0.9997 0.9997 0.9997 0.9997 0.9973 0.9973 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.2701 ev ! total energy = -1000.93889561 Ry Harris-Foulkes estimate = -1000.93889561 Ry estimated scf accuracy < 1.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -657.57059216 Ry hartree contribution = 363.49007864 Ry xc contribution = -162.48457991 Ry ewald contribution = -544.37171818 Ry smearing contrib. (-TS) = -0.00208399 Ry convergence has been achieved in 15 iterations Writing output data file Li6CoO4.save init_run : 21.57s CPU 13.53s WALL ( 1 calls) electrons : 653.91s CPU 434.08s WALL ( 1 calls) Called by init_run: wfcinit : 20.43s CPU 12.83s WALL ( 1 calls) potinit : 0.37s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 517.38s CPU 363.46s WALL ( 15 calls) sum_band : 133.22s CPU 68.75s WALL ( 15 calls) v_of_rho : 0.30s CPU 0.16s WALL ( 16 calls) v_h : 0.02s CPU 0.01s WALL ( 16 calls) v_xc : 0.28s CPU 0.15s WALL ( 16 calls) newd : 2.60s CPU 1.48s WALL ( 16 calls) mix_rho : 0.37s CPU 0.20s WALL ( 15 calls) Called by c_bands: init_us_2 : 3.61s CPU 1.90s WALL ( 744 calls) cegterg : 488.41s CPU 348.19s WALL ( 360 calls) Called by sum_band: sum_band:bec : 3.05s CPU 1.54s WALL ( 360 calls) addusdens : 1.22s CPU 0.90s WALL ( 15 calls) Called by *egterg: h_psi : 360.99s CPU 225.30s WALL ( 1372 calls) s_psi : 22.34s CPU 19.74s WALL ( 1372 calls) g_psi : 0.73s CPU 0.81s WALL ( 988 calls) cdiaghg : 42.25s CPU 42.71s WALL ( 1348 calls) cegterg:over : 22.23s CPU 22.20s WALL ( 988 calls) cegterg:upda : 20.86s CPU 21.03s WALL ( 988 calls) cegterg:last : 7.48s CPU 7.48s WALL ( 360 calls) cdiaghg:chol : 2.49s CPU 2.63s WALL ( 1348 calls) cdiaghg:inve : 2.00s CPU 1.95s WALL ( 1348 calls) cdiaghg:para : 3.52s CPU 3.63s WALL ( 2696 calls) Called by h_psi: h_psi:vloc : 295.12s CPU 172.78s WALL ( 1372 calls) h_psi:vnl : 63.03s CPU 50.27s WALL ( 1372 calls) add_vuspsi : 27.39s CPU 22.44s WALL ( 1372 calls) General routines calbec : 62.51s CPU 41.58s WALL ( 1732 calls) fft : 0.64s CPU 0.32s WALL ( 300 calls) fftw : 369.76s CPU 208.06s WALL ( 640084 calls) Parallel routines fft_scatter : 130.81s CPU 83.64s WALL ( 640384 calls) PWSCF : 11m28.01s CPU 7m43.24s WALL This run was terminated on: 19:34:31 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=