Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:48:36 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 25 7 2375 1135 168 Max 42 26 8 2380 1168 175 Sum 2971 1831 511 171121 82975 12375 bravais-lattice index = 14 lattice parameter (alat) = 10.5504 a.u. unit-cell volume = 1737.3590 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 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)= 10.550435 celldm(2)= 1.031522 celldm(3)= 1.434168 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 1.031522 0.000000 ) a(3) = ( 0.000000 0.000000 1.434168 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.969441 -0.000000 ) b(3) = ( 0.000000 0.000000 0.697269 ) 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 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. # 3 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) O 6.00 15.99940 O( 1.00) Ca 10.00 40.07800 Ca( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7170839 ) 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 ) ( 0.5157611 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7170839 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5157611 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7170839 ) 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 ) ( 0.5157611 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7170839 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5157611 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2324228), wk = 0.0416667 k( 3) = ( 0.0000000 0.2423603 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2423603 0.2324228), wk = 0.0833333 k( 5) = ( 0.0000000 -0.4847205 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4847205 0.2324228), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.2324228), wk = 0.0833333 k( 9) = ( 0.2500000 0.2423603 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2423603 0.2324228), wk = 0.1666667 k( 11) = ( 0.2500000 -0.4847205 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4847205 0.2324228), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.2324228), wk = 0.0416667 k( 15) = ( -0.5000000 0.2423603 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2423603 0.2324228), wk = 0.0833333 k( 17) = ( -0.5000000 -0.4847205 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4847205 0.2324228), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 17) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 171121 G-vectors FFT dimensions: ( 64, 64, 90) Smooth grid: 82975 G-vectors FFT dimensions: ( 48, 50, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 294, 154) NL pseudopotentials 0.83 Mb ( 147, 368) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2377) G-vector shells 0.01 Mb ( 1209) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.76 Mb ( 294, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.73 Mb ( 368, 2, 154) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 127.97191, renormalised to 128.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 14.8 secs per-process dynamical memory: 58.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 23.7 secs total energy = -726.61838217 Ry Harris-Foulkes estimate = -732.04242887 Ry estimated scf accuracy < 7.14689197 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-03, avg # of iterations = 5.8 total cpu time spent up to now is 45.4 secs total energy = -726.42902783 Ry Harris-Foulkes estimate = -734.92140582 Ry estimated scf accuracy < 22.00481554 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-03, avg # of iterations = 4.4 total cpu time spent up to now is 56.7 secs total energy = -728.40347274 Ry Harris-Foulkes estimate = -728.79446548 Ry estimated scf accuracy < 2.96220633 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-03, avg # of iterations = 5.6 total cpu time spent up to now is 76.1 secs total energy = -730.75147758 Ry Harris-Foulkes estimate = -730.99050536 Ry estimated scf accuracy < 0.61518918 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-04, avg # of iterations = 2.0 total cpu time spent up to now is 84.8 secs total energy = -730.72665683 Ry Harris-Foulkes estimate = -730.79297648 Ry estimated scf accuracy < 0.11307785 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-05, avg # of iterations = 5.2 total cpu time spent up to now is 103.7 secs total energy = -730.86147593 Ry Harris-Foulkes estimate = -730.88919505 Ry estimated scf accuracy < 0.21727427 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-05, avg # of iterations = 1.0 total cpu time spent up to now is 111.6 secs total energy = -730.83209569 Ry Harris-Foulkes estimate = -730.86310014 Ry estimated scf accuracy < 0.14873717 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-05, avg # of iterations = 1.8 total cpu time spent up to now is 120.1 secs total energy = -730.83723560 Ry Harris-Foulkes estimate = -730.83890718 Ry estimated scf accuracy < 0.04851027 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-05, avg # of iterations = 1.2 total cpu time spent up to now is 128.3 secs total energy = -730.83344230 Ry Harris-Foulkes estimate = -730.83884407 Ry estimated scf accuracy < 0.04673738 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-05, avg # of iterations = 1.7 total cpu time spent up to now is 136.7 secs total energy = -730.82961608 Ry Harris-Foulkes estimate = -730.83477389 Ry estimated scf accuracy < 0.02772309 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.17E-05, avg # of iterations = 7.1 total cpu time spent up to now is 150.8 secs total energy = -730.83228581 Ry Harris-Foulkes estimate = -730.83305156 Ry estimated scf accuracy < 0.00910970 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-06, avg # of iterations = 8.8 total cpu time spent up to now is 174.1 secs total energy = -730.83706676 Ry Harris-Foulkes estimate = -730.83711403 Ry estimated scf accuracy < 0.00014586 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-07, avg # of iterations = 5.7 total cpu time spent up to now is 193.4 secs total energy = -730.83715186 Ry Harris-Foulkes estimate = -730.83715401 Ry estimated scf accuracy < 0.00003431 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-08, avg # of iterations = 3.0 total cpu time spent up to now is 203.4 secs total energy = -730.83715282 Ry Harris-Foulkes estimate = -730.83715580 Ry estimated scf accuracy < 0.00003517 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-08, avg # of iterations = 1.5 total cpu time spent up to now is 211.7 secs total energy = -730.83715404 Ry Harris-Foulkes estimate = -730.83715427 Ry estimated scf accuracy < 0.00003068 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-08, avg # of iterations = 1.0 total cpu time spent up to now is 219.6 secs total energy = -730.83715466 Ry Harris-Foulkes estimate = -730.83715456 Ry estimated scf accuracy < 0.00003323 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-08, avg # of iterations = 1.0 total cpu time spent up to now is 227.7 secs total energy = -730.83714149 Ry Harris-Foulkes estimate = -730.83715500 Ry estimated scf accuracy < 0.00003344 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-08, avg # of iterations = 1.6 total cpu time spent up to now is 236.1 secs total energy = -730.83714621 Ry Harris-Foulkes estimate = -730.83714343 Ry estimated scf accuracy < 0.00000519 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-09, avg # of iterations = 4.1 total cpu time spent up to now is 250.9 secs total energy = -730.83714729 Ry Harris-Foulkes estimate = -730.83714809 Ry estimated scf accuracy < 0.00001313 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-09, avg # of iterations = 1.0 total cpu time spent up to now is 258.9 secs total energy = -730.83714263 Ry Harris-Foulkes estimate = -730.83714736 Ry estimated scf accuracy < 0.00001175 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-09, avg # of iterations = 4.4 total cpu time spent up to now is 275.6 secs total energy = -730.83714414 Ry Harris-Foulkes estimate = -730.83714510 Ry estimated scf accuracy < 0.00000150 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 3.3 total cpu time spent up to now is 287.7 secs total energy = -730.83714436 Ry Harris-Foulkes estimate = -730.83714440 Ry estimated scf accuracy < 0.00000013 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.94E-11, avg # of iterations = 5.0 total cpu time spent up to now is 304.6 secs total energy = -730.83714440 Ry Harris-Foulkes estimate = -730.83714444 Ry estimated scf accuracy < 0.00000011 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.89E-11, avg # of iterations = 3.1 total cpu time spent up to now is 314.8 secs total energy = -730.83714441 Ry Harris-Foulkes estimate = -730.83714441 Ry estimated scf accuracy < 0.00000006 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-11, avg # of iterations = 4.3 total cpu time spent up to now is 333.2 secs total energy = -730.83714437 Ry Harris-Foulkes estimate = -730.83714450 Ry estimated scf accuracy < 0.00000039 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-11, avg # of iterations = 4.0 total cpu time spent up to now is 348.2 secs total energy = -730.83714440 Ry Harris-Foulkes estimate = -730.83714441 Ry estimated scf accuracy < 0.00000003 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-11, avg # of iterations = 1.9 total cpu time spent up to now is 357.3 secs total energy = -730.83714440 Ry Harris-Foulkes estimate = -730.83714440 Ry estimated scf accuracy < 0.00000001 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.82E-12, avg # of iterations = 4.1 total cpu time spent up to now is 371.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10321 PWs) bands (ev): -31.0639 -31.0639 -31.0591 -31.0591 -31.0529 -31.0529 -31.0489 -31.0489 -12.5468 -12.5468 -12.5263 -12.5263 -12.5034 -12.5034 -12.3894 -12.3894 -12.2314 -12.2314 -12.2179 -12.2179 -12.1661 -12.1661 -12.1187 -12.1187 -12.0499 -12.0499 -12.0317 -12.0317 -11.9959 -11.9959 -11.9863 -11.9863 -9.7792 -9.7792 -9.2324 -9.2324 -9.1300 -9.1300 -9.0470 -9.0470 -9.0045 -9.0045 -8.9374 -8.9374 -8.7376 -8.7376 -8.5880 -8.5880 -8.5247 -8.5247 -8.4907 -8.4907 -8.3984 -8.3984 -8.3338 -8.3338 2.8697 2.8697 3.1322 3.1322 3.1560 3.1560 3.2278 3.2278 3.2630 3.2630 3.3141 3.3141 3.3862 3.3862 3.4470 3.4470 3.5394 3.5394 3.7959 3.7959 4.6083 4.6083 4.8766 4.8766 4.9204 4.9204 4.9641 4.9641 5.0083 5.0083 5.0595 5.0595 5.0787 5.0787 5.1675 5.1675 5.1997 5.1997 5.3103 5.3103 5.3310 5.3310 5.6045 5.6045 5.8897 5.8897 5.9714 5.9714 6.1522 6.1522 6.2127 6.2127 6.2239 6.2239 6.2482 6.2482 6.2559 6.2559 6.3431 6.3431 6.4681 6.4681 6.7195 6.7195 6.7896 6.7896 6.8520 6.8520 6.9401 6.9401 6.9843 6.9843 10.4817 10.4817 10.6045 10.6045 10.6640 10.6640 11.0022 11.0022 11.5826 11.5826 11.9430 11.9430 12.1839 12.1839 12.5258 12.5258 12.5542 12.5542 12.6124 12.6124 12.6563 12.6563 12.9859 12.9859 13.5366 13.5671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2324 ( 10384 PWs) bands (ev): -31.0627 -31.0627 -31.0603 -31.0603 -31.0519 -31.0519 -31.0499 -31.0499 -12.5373 -12.5373 -12.5294 -12.5294 -12.4727 -12.4727 -12.4136 -12.4136 -12.2300 -12.2300 -12.2216 -12.2216 -12.1419 -12.1419 -12.1012 -12.1012 -12.0845 -12.0845 -12.0579 -12.0579 -11.9952 -11.9952 -11.9894 -11.9894 -9.6254 -9.6254 -9.3061 -9.3061 -9.1455 -9.1455 -9.0677 -9.0677 -8.9326 -8.9326 -8.8672 -8.8672 -8.7561 -8.7561 -8.6740 -8.6740 -8.5352 -8.5352 -8.4740 -8.4740 -8.4584 -8.4584 -8.3999 -8.3999 3.0125 3.0125 3.2028 3.2028 3.2705 3.2705 3.2777 3.2777 3.3462 3.3462 3.4468 3.4468 3.5888 3.5888 3.6375 3.6375 3.7029 3.7029 3.9623 3.9623 4.2397 4.2397 4.3534 4.3534 4.6678 4.6678 4.7013 4.7013 4.9514 4.9514 5.1243 5.1243 5.1627 5.1627 5.3022 5.3022 5.3877 5.3877 5.4277 5.4277 5.4385 5.4385 5.5929 5.5929 5.7377 5.7377 5.7883 5.7883 5.8229 5.8229 6.1506 6.1506 6.2069 6.2069 6.2742 6.2742 6.3724 6.3724 6.4001 6.4001 6.5082 6.5082 6.5137 6.5137 6.7204 6.7204 6.7765 6.7765 6.8219 6.8219 6.8847 6.8847 10.7042 10.7042 10.7339 10.7339 10.9892 10.9892 11.1282 11.1282 11.4931 11.4931 11.8161 11.8161 12.1086 12.1086 12.4946 12.4946 12.6881 12.6881 12.7656 12.7656 12.9437 12.9437 13.0613 13.0613 13.0833 13.0833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2424-0.0000 ( 10348 PWs) bands (ev): -31.0622 -31.0622 -31.0577 -31.0577 -31.0544 -31.0544 -31.0505 -31.0505 -12.5271 -12.5271 -12.5123 -12.5123 -12.4921 -12.4921 -12.4144 -12.4144 -12.2138 -12.2138 -12.1850 -12.1850 -12.1663 -12.1663 -12.1329 -12.1329 -12.0596 -12.0596 -12.0513 -12.0513 -12.0368 -12.0368 -12.0194 -12.0194 -9.5985 -9.5985 -9.1526 -9.1526 -9.0674 -9.0674 -9.0091 -9.0091 -8.9749 -8.9749 -8.9591 -8.9591 -8.6904 -8.6904 -8.6751 -8.6751 -8.5994 -8.5994 -8.5852 -8.5852 -8.4733 -8.4733 -8.4234 -8.4234 3.1427 3.1427 3.1807 3.1807 3.2670 3.2670 3.3898 3.3898 3.4344 3.4344 3.6083 3.6083 3.6252 3.6252 3.6784 3.6784 3.6918 3.6918 3.9824 3.9824 4.1656 4.1656 4.3751 4.3751 4.6986 4.6986 4.8016 4.8016 4.8716 4.8716 4.9301 4.9301 5.0684 5.0684 5.1537 5.1537 5.2824 5.2824 5.4309 5.4309 5.6433 5.6433 5.7023 5.7023 5.7306 5.7306 5.9483 5.9483 6.0075 6.0075 6.0132 6.0132 6.0781 6.0781 6.1358 6.1358 6.2530 6.2530 6.2973 6.2973 6.3624 6.3624 6.3659 6.3659 6.5196 6.5196 6.5923 6.5923 6.6155 6.6155 6.9057 6.9057 10.7858 10.7858 10.9575 10.9575 11.1483 11.1483 11.4203 11.4203 11.7463 11.7463 11.8716 11.8716 12.2853 12.2853 12.3263 12.3263 12.5855 12.5855 12.7109 12.7109 12.8341 12.8341 13.0148 13.0148 13.0241 13.0241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2424 0.2324 ( 10371 PWs) bands (ev): -31.0611 -31.0611 -31.0588 -31.0588 -31.0534 -31.0534 -31.0515 -31.0515 -12.5192 -12.5192 -12.5136 -12.5136 -12.4694 -12.4694 -12.4293 -12.4293 -12.2084 -12.2084 -12.1922 -12.1922 -12.1451 -12.1451 -12.1145 -12.1145 -12.0912 -12.0912 -12.0717 -12.0717 -12.0380 -12.0380 -12.0250 -12.0250 -9.4671 -9.4671 -9.2057 -9.2057 -9.0461 -9.0461 -8.9954 -8.9954 -8.9425 -8.9425 -8.8688 -8.8688 -8.7310 -8.7310 -8.6812 -8.6812 -8.6360 -8.6360 -8.6088 -8.6088 -8.5651 -8.5651 -8.5025 -8.5025 3.2725 3.2725 3.4695 3.4695 3.4937 3.4937 3.5451 3.5451 3.6167 3.6167 3.6452 3.6452 3.6847 3.6847 3.7733 3.7733 3.8022 3.8022 4.0367 4.0367 4.2719 4.2719 4.3300 4.3300 4.4725 4.4725 4.5836 4.5836 4.6272 4.6272 4.7330 4.7330 4.8504 4.8504 5.0072 5.0072 5.1497 5.1497 5.4098 5.4098 5.4529 5.4529 5.4964 5.4964 5.8528 5.8528 5.9463 5.9463 6.0031 6.0031 6.0423 6.0423 6.1359 6.1359 6.1769 6.1769 6.2243 6.2243 6.2582 6.2582 6.3292 6.3292 6.4824 6.4824 6.5135 6.5135 6.5639 6.5639 6.6114 6.6114 6.6715 6.6715 11.1028 11.1028 11.2071 11.2071 11.2699 11.2699 11.4078 11.4078 11.6878 11.6878 11.9262 11.9262 12.0651 12.0651 12.4622 12.4622 12.5793 12.5793 12.6646 12.6646 12.7579 12.7579 12.8321 12.8321 13.3950 13.3950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4847 0.0000 ( 10392 PWs) bands (ev): -31.0582 -31.0582 -31.0582 -31.0582 -31.0542 -31.0542 -31.0542 -31.0542 -12.4936 -12.4936 -12.4936 -12.4936 -12.4694 -12.4694 -12.4694 -12.4694 -12.1640 -12.1640 -12.1640 -12.1640 -12.1455 -12.1455 -12.1455 -12.1455 -12.1006 -12.1006 -12.1006 -12.1006 -12.0545 -12.0545 -12.0545 -12.0545 -9.2412 -9.2412 -9.2412 -9.2412 -8.9286 -8.9286 -8.9286 -8.9286 -8.9019 -8.9019 -8.9019 -8.9019 -8.7756 -8.7756 -8.7756 -8.7756 -8.7701 -8.7701 -8.7701 -8.7701 -8.4900 -8.4900 -8.4900 -8.4900 3.2594 3.2594 3.2594 3.2594 3.5978 3.5978 3.5978 3.5978 3.6320 3.6320 3.6320 3.6320 4.0667 4.0667 4.0667 4.0667 4.2337 4.2337 4.2337 4.2337 4.3125 4.3125 4.3125 4.3125 4.3847 4.3847 4.3847 4.3847 4.6292 4.6292 4.6292 4.6292 4.8804 4.8804 4.8804 4.8804 5.0664 5.0664 5.0664 5.0664 5.5958 5.5958 5.5958 5.5958 5.6145 5.6145 5.6145 5.6145 5.8702 5.8702 5.8702 5.8702 6.1106 6.1106 6.1106 6.1106 6.1542 6.1542 6.1542 6.1542 6.2268 6.2268 6.2268 6.2268 6.5499 6.5499 6.5499 6.5499 6.7044 6.7044 6.7044 6.7044 11.3616 11.3616 11.3616 11.3616 11.6535 11.6535 11.6535 11.6535 11.9082 11.9082 11.9082 11.9082 12.3041 12.3041 12.3041 12.3041 12.3586 12.3586 12.3586 12.3586 12.6246 12.6246 12.6246 12.6246 13.6838 13.6838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4847 0.2324 ( 10380 PWs) bands (ev): -31.0572 -31.0572 -31.0572 -31.0572 -31.0552 -31.0552 -31.0552 -31.0552 -12.4854 -12.4854 -12.4825 -12.4825 -12.4732 -12.4732 -12.4700 -12.4700 -12.1552 -12.1552 -12.1488 -12.1488 -12.1364 -12.1364 -12.1330 -12.1330 -12.1086 -12.1086 -12.1080 -12.1080 -12.0873 -12.0873 -12.0711 -12.0711 -9.1236 -9.1236 -9.1218 -9.1218 -8.9514 -8.9514 -8.9466 -8.9466 -8.8512 -8.8512 -8.8473 -8.8473 -8.7978 -8.7978 -8.7958 -8.7958 -8.7760 -8.7760 -8.7759 -8.7759 -8.6379 -8.6379 -8.6339 -8.6339 3.6479 3.6479 3.6488 3.6488 3.7719 3.7719 3.7765 3.7765 3.8808 3.8808 3.8827 3.8827 4.0135 4.0135 4.0154 4.0154 4.1787 4.1787 4.1921 4.1921 4.3542 4.3542 4.3648 4.3648 4.4412 4.4412 4.4467 4.4467 4.5586 4.5586 4.5596 4.5596 4.6625 4.6625 4.6658 4.6658 4.8581 4.8581 4.8612 4.8612 4.9794 4.9794 4.9817 4.9817 5.3263 5.3263 5.3264 5.3264 6.1367 6.1367 6.1404 6.1404 6.2306 6.2306 6.2341 6.2341 6.2664 6.2664 6.2683 6.2683 6.3520 6.3520 6.3564 6.3564 6.4619 6.4619 6.4738 6.4738 6.5684 6.5684 6.5807 6.5807 11.6064 11.6064 11.6085 11.6085 11.8051 11.8051 11.8428 11.8428 12.0100 12.0100 12.0343 12.0343 12.1414 12.1414 12.1581 12.1581 12.3006 12.3006 12.3203 12.3203 12.3604 12.3604 12.4093 12.4093 13.7905 13.7906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10368 PWs) bands (ev): -31.0623 -31.0623 -31.0579 -31.0579 -31.0542 -31.0542 -31.0504 -31.0504 -12.5417 -12.5417 -12.5169 -12.5169 -12.4816 -12.4816 -12.4188 -12.4188 -12.2370 -12.2370 -12.1754 -12.1754 -12.1632 -12.1632 -12.1294 -12.1294 -12.0808 -12.0808 -12.0488 -12.0488 -12.0331 -12.0331 -11.9992 -11.9992 -9.5845 -9.5845 -9.1843 -9.1843 -9.0587 -9.0587 -8.9893 -8.9893 -8.9578 -8.9578 -8.9493 -8.9493 -8.7231 -8.7231 -8.6567 -8.6567 -8.6041 -8.6041 -8.5623 -8.5623 -8.4569 -8.4569 -8.4451 -8.4451 3.1660 3.1660 3.1797 3.1797 3.2884 3.2884 3.3171 3.3171 3.5513 3.5513 3.5729 3.5729 3.5810 3.5810 3.6026 3.6026 3.6409 3.6409 3.9958 3.9958 4.0770 4.0770 4.2950 4.2950 4.7461 4.7461 4.8011 4.8011 4.8891 4.8891 4.9590 4.9590 5.0743 5.0743 5.2015 5.2015 5.2077 5.2077 5.2861 5.2861 5.6579 5.6579 5.6941 5.6941 5.8015 5.8015 5.8614 5.8614 5.8882 5.8882 6.1571 6.1571 6.1775 6.1775 6.2253 6.2253 6.2677 6.2677 6.3269 6.3269 6.4306 6.4306 6.4454 6.4454 6.5281 6.5281 6.6203 6.6203 6.6527 6.6527 6.8278 6.8278 10.7861 10.7861 10.9527 10.9527 11.0206 11.0206 11.3137 11.3137 11.7927 11.7927 11.8781 11.8781 12.3298 12.3298 12.3748 12.3748 12.5813 12.5813 12.6914 12.6914 12.7436 12.7436 13.0947 13.0947 13.1652 13.1652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2324 ( 10369 PWs) bands (ev): -31.0612 -31.0612 -31.0589 -31.0589 -31.0533 -31.0533 -31.0514 -31.0514 -12.5392 -12.5392 -12.5055 -12.5055 -12.4671 -12.4671 -12.4315 -12.4315 -12.2364 -12.2364 -12.1703 -12.1703 -12.1563 -12.1563 -12.1159 -12.1159 -12.0887 -12.0887 -12.0672 -12.0672 -12.0543 -12.0543 -11.9996 -11.9996 -9.4550 -9.4550 -9.1969 -9.1969 -9.0761 -9.0761 -8.9997 -8.9997 -8.9034 -8.9034 -8.8689 -8.8689 -8.7384 -8.7384 -8.6752 -8.6752 -8.6175 -8.6175 -8.5946 -8.5946 -8.5532 -8.5532 -8.5351 -8.5351 3.2651 3.2651 3.3718 3.3718 3.5252 3.5252 3.5523 3.5523 3.6168 3.6168 3.6595 3.6595 3.6779 3.6779 3.7343 3.7343 3.8221 3.8221 3.9934 3.9934 4.2538 4.2538 4.2643 4.2643 4.3687 4.3687 4.4897 4.4897 4.7300 4.7300 4.8718 4.8718 4.9384 4.9384 4.9840 4.9840 5.2361 5.2361 5.2966 5.2966 5.4290 5.4290 5.5515 5.5515 5.6891 5.6891 5.7692 5.7692 5.9339 5.9339 6.0611 6.0611 6.1461 6.1461 6.2250 6.2250 6.3031 6.3031 6.3664 6.3664 6.4256 6.4256 6.5242 6.5242 6.5678 6.5678 6.5877 6.5877 6.6558 6.6558 6.6855 6.6855 11.0384 11.0384 11.0639 11.0639 11.2807 11.2807 11.3728 11.3728 11.7500 11.7500 11.9811 11.9811 12.0692 12.0692 12.4424 12.4424 12.6226 12.6226 12.6525 12.6525 12.7188 12.7188 12.7567 12.7567 13.3977 13.3977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2424-0.0000 ( 10366 PWs) bands (ev): -31.0610 -31.0610 -31.0569 -31.0569 -31.0552 -31.0552 -31.0515 -31.0515 -12.5367 -12.5367 -12.5125 -12.5125 -12.4865 -12.4865 -12.4523 -12.4523 -12.2130 -12.2130 -12.1833 -12.1833 -12.1664 -12.1664 -12.1263 -12.1263 -12.1030 -12.1030 -12.0431 -12.0431 -12.0234 -12.0234 -12.0025 -12.0025 -9.4456 -9.4456 -9.1587 -9.1587 -9.1339 -9.1339 -9.0624 -9.0624 -8.8991 -8.8991 -8.8850 -8.8850 -8.8114 -8.8114 -8.7775 -8.7775 -8.5412 -8.5412 -8.4986 -8.4986 -8.4814 -8.4814 -8.4379 -8.4379 3.1252 3.1252 3.2049 3.2049 3.2321 3.2321 3.2423 3.2423 3.4198 3.4198 3.4747 3.4747 3.5386 3.5386 3.8660 3.8660 3.9119 3.9119 4.1635 4.1635 4.3037 4.3037 4.3718 4.3718 4.5526 4.5526 4.9467 4.9467 4.9711 4.9711 4.9914 4.9914 5.0537 5.0537 5.1690 5.1690 5.2490 5.2490 5.3332 5.3332 5.3665 5.3665 5.5165 5.5165 5.6641 5.6641 5.7258 5.7258 5.7485 5.7485 5.9420 5.9420 6.0135 6.0135 6.2303 6.2303 6.2839 6.2839 6.3666 6.3666 6.3986 6.3986 6.4361 6.4361 6.4577 6.4577 6.4896 6.4896 6.7819 6.7819 6.8676 6.8676 10.6604 10.6604 11.3149 11.3149 11.4440 11.4440 11.5194 11.5194 11.6351 11.6351 11.7712 11.7712 12.2592 12.2592 12.3047 12.3047 12.4465 12.4465 12.7165 12.7165 12.7721 12.7721 13.0609 13.0609 13.3448 13.3448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2424 0.2324 ( 10367 PWs) bands (ev): -31.0599 -31.0599 -31.0579 -31.0579 -31.0543 -31.0543 -31.0525 -31.0525 -12.5324 -12.5324 -12.5072 -12.5072 -12.4754 -12.4754 -12.4550 -12.4550 -12.2123 -12.2123 -12.1728 -12.1728 -12.1613 -12.1613 -12.1379 -12.1379 -12.0959 -12.0959 -12.0639 -12.0639 -12.0328 -12.0328 -12.0071 -12.0071 -9.3468 -9.3468 -9.2031 -9.2031 -9.0369 -9.0369 -8.9710 -8.9710 -8.9086 -8.9086 -8.8734 -8.8734 -8.8099 -8.8099 -8.7736 -8.7736 -8.6455 -8.6455 -8.5905 -8.5905 -8.5229 -8.5229 -8.4944 -8.4944 3.2131 3.2131 3.2916 3.2916 3.4081 3.4081 3.5554 3.5554 3.5679 3.5679 3.7864 3.7864 3.8209 3.8209 3.8849 3.8849 4.0300 4.0300 4.1154 4.1154 4.2867 4.2867 4.3291 4.3291 4.4294 4.4294 4.5080 4.5080 4.5858 4.5858 4.7687 4.7687 4.8342 4.8342 5.0285 5.0285 5.1155 5.1155 5.3028 5.3028 5.4105 5.4105 5.4940 5.4940 5.5872 5.5872 5.7069 5.7069 5.8564 5.8564 5.9871 5.9871 6.1237 6.1237 6.2006 6.2006 6.2427 6.2427 6.3000 6.3000 6.4055 6.4055 6.4342 6.4342 6.5300 6.5300 6.5449 6.5449 6.6063 6.6063 6.7061 6.7061 11.0403 11.0403 11.3794 11.3794 11.4859 11.4859 11.6407 11.6407 11.6935 11.6935 11.8726 11.8726 12.2216 12.2216 12.3145 12.3145 12.3871 12.3871 12.5342 12.5342 12.7080 12.7080 12.8724 12.8724 13.5594 13.5594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4847 0.0000 ( 10388 PWs) bands (ev): -31.0580 -31.0580 -31.0580 -31.0580 -31.0542 -31.0542 -31.0542 -31.0542 -12.5118 -12.5118 -12.5118 -12.5118 -12.4966 -12.4966 -12.4966 -12.4966 -12.1904 -12.1904 -12.1904 -12.1904 -12.1598 -12.1598 -12.1598 -12.1598 -12.0517 -12.0517 -12.0517 -12.0517 -12.0253 -12.0253 -12.0253 -12.0253 -9.1852 -9.1852 -9.1852 -9.1852 -9.1110 -9.1110 -9.1110 -9.1110 -9.0332 -9.0332 -9.0332 -9.0332 -8.7254 -8.7254 -8.7254 -8.7254 -8.5565 -8.5565 -8.5565 -8.5565 -8.4363 -8.4363 -8.4363 -8.4363 3.1612 3.1612 3.1612 3.1612 3.2544 3.2544 3.2544 3.2544 3.4602 3.4602 3.4602 3.4602 3.6514 3.6514 3.6514 3.6514 4.1064 4.1064 4.1064 4.1064 4.4917 4.4917 4.4917 4.4917 4.6982 4.6982 4.6982 4.6982 5.0064 5.0064 5.0064 5.0064 5.0932 5.0932 5.0932 5.0932 5.3490 5.3490 5.3490 5.3490 5.3648 5.3648 5.3648 5.3648 5.6417 5.6417 5.6417 5.6417 5.6853 5.6853 5.6853 5.6853 6.1575 6.1575 6.1575 6.1575 6.2043 6.2043 6.2043 6.2043 6.3552 6.3552 6.3552 6.3552 6.5126 6.5126 6.5126 6.5126 6.7238 6.7238 6.7238 6.7238 10.9551 10.9551 10.9551 10.9551 11.6824 11.6824 11.6824 11.6824 11.8626 11.8626 11.8626 11.8626 12.2396 12.2396 12.2396 12.2396 12.4563 12.4563 12.4563 12.4563 12.9362 12.9362 12.9362 12.9362 13.7377 13.7378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4847 0.2324 ( 10372 PWs) bands (ev): -31.0571 -31.0571 -31.0571 -31.0571 -31.0552 -31.0552 -31.0552 -31.0552 -12.5047 -12.5047 -12.5034 -12.5034 -12.4968 -12.4968 -12.4929 -12.4929 -12.1839 -12.1839 -12.1800 -12.1800 -12.1656 -12.1656 -12.1647 -12.1647 -12.0530 -12.0530 -12.0526 -12.0526 -12.0406 -12.0406 -12.0375 -12.0375 -9.1238 -9.1238 -9.1191 -9.1191 -9.0961 -9.0961 -9.0956 -9.0956 -8.9680 -8.9680 -8.9645 -8.9645 -8.7535 -8.7535 -8.7472 -8.7472 -8.5978 -8.5978 -8.5916 -8.5916 -8.5426 -8.5426 -8.5404 -8.5404 3.3679 3.3679 3.3702 3.3702 3.4905 3.4905 3.4957 3.4957 3.5838 3.5838 3.5890 3.5890 3.8323 3.8323 3.8369 3.8369 4.1182 4.1182 4.1246 4.1246 4.3329 4.3329 4.3396 4.3396 4.4479 4.4479 4.4519 4.4519 4.7859 4.7859 4.7907 4.7907 4.8860 4.8860 4.8925 4.8925 5.0096 5.0096 5.0243 5.0243 5.5223 5.5223 5.5230 5.5230 5.6848 5.6848 5.6942 5.6942 5.9663 5.9663 5.9702 5.9702 6.1022 6.1022 6.1069 6.1069 6.2135 6.2135 6.2139 6.2139 6.3184 6.3184 6.3256 6.3256 6.4436 6.4436 6.4495 6.4495 6.5597 6.5597 6.5757 6.5757 11.2489 11.2489 11.2492 11.2492 11.6343 11.6343 11.6405 11.6405 12.0093 12.0093 12.0111 12.0111 12.2210 12.2210 12.2407 12.2407 12.4507 12.4507 12.4698 12.4698 12.7117 12.7117 12.7182 12.7182 13.8118 13.8135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10380 PWs) bands (ev): -31.0585 -31.0585 -31.0585 -31.0585 -31.0537 -31.0537 -31.0537 -31.0537 -12.5147 -12.5147 -12.5147 -12.5147 -12.4621 -12.4621 -12.4621 -12.4621 -12.1857 -12.1857 -12.1857 -12.1857 -12.1629 -12.1629 -12.1629 -12.1629 -12.0710 -12.0710 -12.0710 -12.0710 -12.0455 -12.0455 -12.0455 -12.0455 -9.2189 -9.2189 -9.2189 -9.2189 -8.9331 -8.9331 -8.9331 -8.9331 -8.8949 -8.8949 -8.8949 -8.8949 -8.7811 -8.7811 -8.7811 -8.7811 -8.7592 -8.7592 -8.7592 -8.7592 -8.4842 -8.4842 -8.4842 -8.4842 3.2598 3.2598 3.2598 3.2598 3.4690 3.4690 3.4690 3.4690 3.8389 3.8389 3.8389 3.8389 3.9064 3.9064 3.9064 3.9064 4.1160 4.1160 4.1160 4.1160 4.3494 4.3494 4.3494 4.3494 4.4406 4.4406 4.4406 4.4406 4.4771 4.4771 4.4771 4.4771 4.6136 4.6136 4.6136 4.6136 5.4029 5.4029 5.4029 5.4029 5.5573 5.5573 5.5573 5.5573 5.5723 5.5723 5.5723 5.5723 5.9103 5.9103 5.9103 5.9103 6.1856 6.1856 6.1856 6.1856 6.3505 6.3505 6.3505 6.3505 6.3619 6.3619 6.3619 6.3619 6.5345 6.5345 6.5345 6.5345 6.5680 6.5680 6.5680 6.5680 11.3690 11.3690 11.3690 11.3690 11.6563 11.6563 11.6563 11.6563 11.7513 11.7513 11.7513 11.7513 12.1731 12.1731 12.1731 12.1731 12.3877 12.3877 12.3877 12.3877 12.7783 12.7783 12.7783 12.7783 13.8047 13.8050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2324 ( 10398 PWs) bands (ev): -31.0578 -31.0578 -31.0578 -31.0578 -31.0545 -31.0545 -31.0545 -31.0545 -12.5103 -12.5103 -12.5089 -12.5089 -12.4588 -12.4588 -12.4584 -12.4584 -12.1865 -12.1865 -12.1816 -12.1816 -12.1538 -12.1538 -12.1514 -12.1514 -12.0840 -12.0840 -12.0758 -12.0758 -12.0600 -12.0600 -12.0583 -12.0583 -9.1014 -9.1014 -9.0997 -9.0997 -8.9352 -8.9352 -8.9301 -8.9301 -8.8582 -8.8582 -8.8568 -8.8568 -8.8145 -8.8145 -8.8045 -8.8045 -8.7745 -8.7745 -8.7630 -8.7630 -8.6264 -8.6264 -8.6232 -8.6232 3.5114 3.5114 3.5217 3.5217 3.8218 3.8218 3.8353 3.8353 3.8931 3.8931 3.9024 3.9024 3.9535 3.9535 3.9665 3.9665 4.1785 4.1785 4.1806 4.1806 4.3113 4.3113 4.3167 4.3167 4.4060 4.4060 4.4164 4.4164 4.5287 4.5287 4.5308 4.5308 4.5473 4.5473 4.5539 4.5539 4.9079 4.9079 4.9079 4.9079 5.0623 5.0623 5.0634 5.0634 5.3729 5.3729 5.3743 5.3743 6.0100 6.0100 6.0104 6.0104 6.2894 6.2894 6.2989 6.2989 6.3218 6.3218 6.3249 6.3249 6.4782 6.4782 6.4801 6.4801 6.4987 6.4987 6.5034 6.5034 6.6068 6.6068 6.6093 6.6093 11.5815 11.5815 11.5940 11.5940 11.7617 11.7617 11.7867 11.7867 11.9101 11.9101 11.9171 11.9171 12.0865 12.0865 12.1152 12.1152 12.3338 12.3338 12.3408 12.3408 12.4170 12.4170 12.4228 12.4228 13.6385 13.6402 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2424 0.0000 ( 10372 PWs) bands (ev): -31.0582 -31.0582 -31.0582 -31.0582 -31.0540 -31.0540 -31.0540 -31.0540 -12.5269 -12.5269 -12.5269 -12.5269 -12.4882 -12.4882 -12.4882 -12.4882 -12.2044 -12.2044 -12.2044 -12.2044 -12.1540 -12.1540 -12.1540 -12.1540 -12.0502 -12.0502 -12.0502 -12.0502 -12.0190 -12.0190 -12.0190 -12.0190 -9.1572 -9.1572 -9.1572 -9.1572 -9.1096 -9.1096 -9.1096 -9.1096 -9.0598 -9.0598 -9.0598 -9.0598 -8.7079 -8.7079 -8.7079 -8.7079 -8.5574 -8.5574 -8.5574 -8.5574 -8.4377 -8.4377 -8.4377 -8.4377 3.1307 3.1307 3.1307 3.1307 3.2585 3.2585 3.2585 3.2585 3.4542 3.4542 3.4542 3.4542 3.6146 3.6146 3.6146 3.6146 4.2517 4.2517 4.2517 4.2517 4.4561 4.4561 4.4561 4.4561 4.4971 4.4971 4.4971 4.4971 4.9265 4.9265 4.9265 4.9265 5.0483 5.0483 5.0483 5.0483 5.3212 5.3212 5.3212 5.3212 5.3790 5.3790 5.3790 5.3790 5.8864 5.8864 5.8864 5.8864 5.9127 5.9127 5.9127 5.9127 6.0366 6.0366 6.0366 6.0366 6.1108 6.1108 6.1108 6.1108 6.3893 6.3893 6.3893 6.3893 6.5666 6.5666 6.5666 6.5666 6.6814 6.6814 6.6814 6.6814 10.9962 10.9962 10.9962 10.9962 11.6464 11.6464 11.6464 11.6464 11.8022 11.8022 11.8022 11.8022 12.2661 12.2661 12.2661 12.2661 12.4196 12.4196 12.4196 12.4196 12.9461 12.9461 12.9461 12.9461 13.7639 13.7639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2424 0.2324 ( 10362 PWs) bands (ev): -31.0574 -31.0574 -31.0574 -31.0574 -31.0548 -31.0548 -31.0548 -31.0548 -12.5206 -12.5206 -12.5200 -12.5200 -12.4855 -12.4855 -12.4841 -12.4841 -12.2038 -12.2038 -12.2006 -12.2006 -12.1533 -12.1533 -12.1529 -12.1529 -12.0584 -12.0584 -12.0555 -12.0555 -12.0274 -12.0274 -12.0274 -12.0274 -9.1355 -9.1355 -9.1354 -9.1354 -9.0544 -9.0544 -9.0543 -9.0543 -8.9876 -8.9876 -8.9863 -8.9863 -8.7315 -8.7315 -8.7294 -8.7294 -8.6156 -8.6156 -8.6137 -8.6137 -8.5317 -8.5317 -8.5288 -8.5288 3.3121 3.3121 3.3177 3.3177 3.4674 3.4674 3.4739 3.4739 3.5954 3.5954 3.5962 3.5962 3.8248 3.8248 3.8250 3.8250 4.1295 4.1295 4.1308 4.1308 4.3855 4.3855 4.3898 4.3898 4.5365 4.5365 4.5372 4.5372 4.6172 4.6172 4.6208 4.6208 4.7741 4.7741 4.7772 4.7772 5.0865 5.0865 5.0866 5.0866 5.5808 5.5808 5.5814 5.5814 5.6990 5.6990 5.6993 5.6993 6.0013 6.0013 6.0038 6.0038 6.0752 6.0752 6.0801 6.0801 6.1680 6.1680 6.1753 6.1753 6.3410 6.3410 6.3415 6.3415 6.4861 6.4861 6.4862 6.4862 6.6200 6.6200 6.6219 6.6219 11.2772 11.2772 11.2779 11.2779 11.6188 11.6188 11.6231 11.6231 11.9453 11.9453 11.9514 11.9514 12.2310 12.2310 12.2333 12.2333 12.4211 12.4211 12.4255 12.4255 12.7165 12.7165 12.7181 12.7181 13.7049 13.7056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4847 0.0000 ( 10352 PWs) bands (ev): -31.0579 -31.0579 -31.0579 -31.0579 -31.0542 -31.0542 -31.0542 -31.0542 -12.5474 -12.5474 -12.5474 -12.5474 -12.5032 -12.5032 -12.5032 -12.5032 -12.2015 -12.2015 -12.2015 -12.2015 -12.1681 -12.1681 -12.1681 -12.1681 -12.0178 -12.0178 -12.0178 -12.0178 -12.0053 -12.0053 -12.0053 -12.0053 -9.2171 -9.2171 -9.2171 -9.2171 -9.1662 -9.1662 -9.1662 -9.1662 -9.0454 -9.0454 -9.0454 -9.0454 -8.7394 -8.7394 -8.7394 -8.7394 -8.4425 -8.4425 -8.4425 -8.4425 -8.3769 -8.3769 -8.3769 -8.3769 2.9345 2.9345 2.9345 2.9345 3.1836 3.1836 3.1836 3.1836 3.2020 3.2020 3.2020 3.2020 3.3654 3.3654 3.3654 3.3654 4.6832 4.6832 4.6832 4.6832 4.6875 4.6875 4.6875 4.6875 4.7944 4.7944 4.7944 4.7944 4.9878 4.9878 4.9878 4.9878 5.1235 5.1235 5.1235 5.1235 5.3146 5.3146 5.3146 5.3146 5.3211 5.3211 5.3211 5.3211 5.3488 5.3488 5.3488 5.3488 5.6985 5.6985 5.6985 5.6985 5.9721 5.9721 5.9721 5.9721 6.3339 6.3339 6.3339 6.3339 6.4825 6.4825 6.4825 6.4825 6.7232 6.7232 6.7232 6.7232 6.8235 6.8235 6.8235 6.8235 10.7317 10.7317 10.7317 10.7317 11.5658 11.5658 11.5658 11.5658 11.8407 11.8407 11.8407 11.8407 12.1174 12.1174 12.1174 12.1174 12.6130 12.6130 12.6130 12.6131 13.0863 13.0863 13.0863 13.0863 13.7478 13.7478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4847 0.2324 ( 10388 PWs) bands (ev): -31.0570 -31.0570 -31.0570 -31.0570 -31.0552 -31.0552 -31.0552 -31.0552 -12.5317 -12.5317 -12.5317 -12.5317 -12.5085 -12.5085 -12.5085 -12.5085 -12.1950 -12.1950 -12.1950 -12.1950 -12.1765 -12.1765 -12.1765 -12.1765 -12.0203 -12.0203 -12.0203 -12.0203 -12.0137 -12.0137 -12.0137 -12.0137 -9.1911 -9.1911 -9.1911 -9.1911 -9.1493 -9.1493 -9.1493 -9.1493 -8.9562 -8.9562 -8.9562 -8.9562 -8.7551 -8.7551 -8.7551 -8.7551 -8.4877 -8.4877 -8.4877 -8.4877 -8.4708 -8.4708 -8.4708 -8.4708 3.1269 3.1269 3.1269 3.1269 3.2407 3.2407 3.2407 3.2407 3.3147 3.3147 3.3147 3.3147 3.7691 3.7691 3.7691 3.7691 4.0791 4.0791 4.0791 4.0791 4.6659 4.6659 4.6659 4.6659 4.7537 4.7537 4.7537 4.7537 4.8025 4.8025 4.8025 4.8025 5.0043 5.0043 5.0043 5.0043 5.2420 5.2420 5.2420 5.2420 5.3331 5.3331 5.3331 5.3331 5.5430 5.5430 5.5430 5.5430 5.8458 5.8458 5.8458 5.8458 6.1941 6.1941 6.1941 6.1941 6.2691 6.2691 6.2691 6.2691 6.4276 6.4276 6.4276 6.4276 6.5456 6.5456 6.5456 6.5456 6.5844 6.5844 6.5844 6.5844 11.0716 11.0716 11.0716 11.0716 11.4986 11.4986 11.4986 11.4986 11.9576 11.9576 11.9576 11.9576 12.1579 12.1579 12.1579 12.1579 12.6363 12.6363 12.6363 12.6363 12.8971 12.8971 12.8971 12.8971 13.8748 13.8748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.2779 ev ! total energy = -730.83714440 Ry Harris-Foulkes estimate = -730.83714440 Ry estimated scf accuracy < 6.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -184.87198120 Ry hartree contribution = 168.64048758 Ry xc contribution = -165.31620115 Ry ewald contribution = -549.28944963 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 28 iterations Writing output data file CaZrO3.save init_run : 5.13s CPU 5.36s WALL ( 1 calls) electrons : 353.16s CPU 356.89s WALL ( 1 calls) Called by init_run: wfcinit : 4.35s CPU 4.49s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 314.21s CPU 317.23s WALL ( 28 calls) sum_band : 36.31s CPU 36.91s WALL ( 28 calls) v_of_rho : 0.24s CPU 0.25s WALL ( 29 calls) v_h : 0.02s CPU 0.02s WALL ( 29 calls) v_xc : 0.22s CPU 0.23s WALL ( 29 calls) newd : 2.13s CPU 2.16s WALL ( 29 calls) mix_rho : 0.20s CPU 0.20s WALL ( 28 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.47s WALL ( 1026 calls) cegterg : 308.34s CPU 311.05s WALL ( 504 calls) Called by sum_band: sum_band:bec : 3.52s CPU 3.55s WALL ( 504 calls) addusdens : 1.12s CPU 1.13s WALL ( 28 calls) Called by *egterg: h_psi : 155.20s CPU 157.91s WALL ( 2241 calls) s_psi : 17.33s CPU 17.28s WALL ( 2241 calls) g_psi : 0.24s CPU 0.24s WALL ( 1719 calls) cdiaghg : 102.61s CPU 102.75s WALL ( 2223 calls) cegterg:over : 15.20s CPU 15.19s WALL ( 1719 calls) cegterg:upda : 9.49s CPU 9.50s WALL ( 1719 calls) cegterg:last : 4.06s CPU 4.04s WALL ( 522 calls) cdiaghg:chol : 4.72s CPU 4.79s WALL ( 2223 calls) cdiaghg:inve : 3.81s CPU 3.78s WALL ( 2223 calls) cdiaghg:para : 7.87s CPU 7.86s WALL ( 4446 calls) Called by h_psi: h_psi:vloc : 122.10s CPU 124.58s WALL ( 2241 calls) h_psi:vnl : 32.72s CPU 32.88s WALL ( 2241 calls) add_vuspsi : 15.94s CPU 15.98s WALL ( 2241 calls) General routines calbec : 23.03s CPU 23.19s WALL ( 2745 calls) fft : 0.58s CPU 0.60s WALL ( 883 calls) ffts : 0.05s CPU 0.06s WALL ( 228 calls) fftw : 137.52s CPU 140.68s WALL ( 986640 calls) interpolate : 0.22s CPU 0.22s WALL ( 228 calls) Parallel routines fft_scatter : 97.34s CPU 99.83s WALL ( 987751 calls) PWSCF : 6m 6.31s CPU 6m20.10s WALL This run was terminated on: 5:54:56 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=