Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 2: 2 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 36 processors 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 k-point group (pool) 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 49 40 11 2791 2044 303 Max 50 41 12 2800 2063 308 Sum 1789 1459 421 100657 73943 10997 bravais-lattice index = 14 lattice parameter (alat) = 9.8058 a.u. unit-cell volume = 1341.6518 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 270.0000 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)= 9.805788 celldm(2)= 1.000000 celldm(3)= 1.643091 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.643091 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.608609 ) 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 Os read from file: /users/gautes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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) Os 16.00 190.23000 Os( 1.00) 24 Sym. Ops., with inversion, found (12 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 ) ( 0.8215456 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8215456 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8215456 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8215456 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8215456 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8215456 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8215456 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8215456 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8215456 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8215456 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8215456 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8215456 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2028697), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2028697), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2028697), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2028697), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2028697), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2028697), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2028697), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 100657 G-vectors FFT dimensions: ( 54, 54, 90) Smooth grid: 73943 G-vectors FFT dimensions: ( 48, 48, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.43 Mb ( 544, 172) NL pseudopotentials 1.39 Mb ( 272, 336) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 2798) G-vector shells 0.01 Mb ( 1231) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.71 Mb ( 544, 688) Each subspace H/S matrix 0.45 Mb ( 172, 172) Each matrix 1.76 Mb ( 336, 2, 172) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 143.98931, renormalised to 144.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 55.1 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.32E-04, avg # of iterations = 4.1 total cpu time spent up to now is 28.6 secs total energy = -1637.99050327 Ry Harris-Foulkes estimate = -1638.22658721 Ry estimated scf accuracy < 0.39396299 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-04, avg # of iterations = 2.0 total cpu time spent up to now is 39.8 secs total energy = -1638.01253688 Ry Harris-Foulkes estimate = -1638.09051929 Ry estimated scf accuracy < 0.11234914 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-05, avg # of iterations = 5.2 total cpu time spent up to now is 58.4 secs total energy = -1637.96186198 Ry Harris-Foulkes estimate = -1638.18527531 Ry estimated scf accuracy < 1.08496383 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.80E-05, avg # of iterations = 4.4 total cpu time spent up to now is 74.2 secs total energy = -1638.07239521 Ry Harris-Foulkes estimate = -1638.07390383 Ry estimated scf accuracy < 0.00369474 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-06, avg # of iterations = 4.9 total cpu time spent up to now is 90.2 secs total energy = -1638.07194723 Ry Harris-Foulkes estimate = -1638.07553972 Ry estimated scf accuracy < 0.01692200 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-06, avg # of iterations = 3.6 total cpu time spent up to now is 102.6 secs total energy = -1638.07367508 Ry Harris-Foulkes estimate = -1638.07373066 Ry estimated scf accuracy < 0.00012560 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-08, avg # of iterations = 3.9 total cpu time spent up to now is 115.3 secs total energy = -1638.07371444 Ry Harris-Foulkes estimate = -1638.07371683 Ry estimated scf accuracy < 0.00000801 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-09, avg # of iterations = 3.3 total cpu time spent up to now is 127.0 secs total energy = -1638.07371556 Ry Harris-Foulkes estimate = -1638.07371602 Ry estimated scf accuracy < 0.00000183 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 3.3 total cpu time spent up to now is 137.1 secs total energy = -1638.07371582 Ry Harris-Foulkes estimate = -1638.07371582 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-12, avg # of iterations = 5.4 total cpu time spent up to now is 158.9 secs total energy = -1638.07371585 Ry Harris-Foulkes estimate = -1638.07371585 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-12, avg # of iterations = 1.6 total cpu time spent up to now is 167.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9213 PWs) bands (ev): -67.4623 -67.4623 -67.4365 -67.4365 -67.3747 -67.3747 -67.3486 -67.3486 -67.3486 -67.3486 -67.3486 -67.3486 -67.3486 -67.3486 -67.3485 -67.3485 -35.8721 -35.8721 -35.8690 -35.8690 -35.8571 -35.8571 -35.8560 -35.8560 -35.8524 -35.8524 -35.7876 -35.7876 -35.6565 -35.6565 -35.5909 -35.5909 -24.2363 -24.2363 -24.1672 -24.1672 -24.0052 -24.0052 -23.9123 -23.9123 -23.9070 -23.9070 -23.8918 -23.8918 -23.6813 -23.6813 -23.6797 -23.6797 -23.5704 -23.5704 -23.5069 -23.5069 -23.3633 -23.3633 -23.3608 -23.3608 -23.2915 -23.2915 -23.1837 -23.1837 -23.1531 -23.1531 -23.1215 -23.1215 9.2195 9.2195 10.6276 10.6276 11.7419 11.7419 11.7915 11.7915 12.6567 12.6567 12.7090 12.7090 13.0523 13.0523 13.1710 13.1710 13.2199 13.2199 13.2799 13.2799 13.4391 13.4391 13.6615 13.6615 13.6679 13.6679 13.8877 13.8877 14.1831 14.1831 14.2607 14.2607 14.5247 14.5247 14.7334 14.7334 15.0893 15.0893 15.2136 15.2136 15.4075 15.4075 15.4083 15.4083 15.5483 15.5483 16.2562 16.2562 16.4919 16.4919 16.5165 16.5165 17.2873 17.2873 17.3594 17.3594 17.7910 17.7910 17.8244 17.8244 17.8258 17.8258 17.8485 17.8485 18.0991 18.0991 18.2258 18.2258 18.3967 18.3967 18.4081 18.4081 18.4406 18.4406 18.4628 18.4628 18.4667 18.4667 18.7178 18.7178 18.7885 18.7885 18.8148 18.8148 18.9197 18.9197 19.0480 19.0480 19.4212 19.4212 19.4308 19.4308 19.4589 19.4589 19.4674 19.4674 20.1803 20.1803 20.4723 20.4723 20.8744 20.8744 20.9496 20.9496 21.4499 21.4499 21.6425 21.6425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3177 0.3177 0.0026 0.0026 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2029 ( 9284 PWs) bands (ev): -67.4571 -67.4571 -67.4446 -67.4446 -67.3665 -67.3665 -67.3539 -67.3539 -67.3486 -67.3486 -67.3486 -67.3486 -67.3486 -67.3486 -67.3486 -67.3486 -35.8715 -35.8715 -35.8701 -35.8701 -35.8569 -35.8569 -35.8563 -35.8563 -35.8393 -35.8393 -35.8083 -35.8083 -35.6354 -35.6354 -35.6039 -35.6039 -24.2260 -24.2260 -24.1951 -24.1951 -23.9403 -23.9403 -23.9127 -23.9127 -23.9026 -23.9026 -23.8579 -23.8579 -23.7893 -23.7893 -23.7669 -23.7669 -23.4838 -23.4838 -23.4262 -23.4262 -23.3941 -23.3941 -23.3727 -23.3727 -23.2738 -23.2738 -23.2165 -23.2165 -23.1453 -23.1453 -23.1296 -23.1296 9.4890 9.4890 10.1457 10.1457 11.8756 11.8756 12.1968 12.1968 12.3583 12.3583 12.7470 12.7470 12.8052 12.8052 12.8577 12.8577 12.9851 12.9851 13.0524 13.0524 13.7291 13.7291 13.9071 13.9071 13.9388 13.9388 14.1409 14.1409 14.2997 14.2997 14.3447 14.3447 14.3477 14.3477 14.5452 14.5452 14.7477 14.7477 14.7859 14.7859 15.8595 15.8595 16.1239 16.1239 16.2456 16.2456 16.5026 16.5026 16.7319 16.7319 16.7379 16.7379 16.9954 16.9954 17.0683 17.0683 17.1730 17.1730 17.3447 17.3447 17.3535 17.3535 17.4933 17.4933 18.0865 18.0865 18.3120 18.3120 18.3805 18.3805 18.4418 18.4418 18.4628 18.4628 18.5610 18.5610 18.6805 18.6805 18.7584 18.7584 18.8654 18.8654 18.8883 18.8883 18.9576 18.9576 18.9934 18.9934 19.1625 19.1625 19.4176 19.4176 19.5887 19.5887 19.8640 19.8640 20.3133 20.3133 20.3891 20.3891 20.7806 20.7806 20.9094 20.9094 21.2417 21.2417 21.7251 21.7251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8783 0.8783 0.0231 0.0231 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 9226 PWs) bands (ev): -67.4575 -67.4575 -67.4313 -67.4313 -67.3747 -67.3747 -67.3616 -67.3616 -67.3538 -67.3538 -67.3486 -67.3486 -67.3486 -67.3486 -67.3405 -67.3405 -35.8763 -35.8763 -35.8670 -35.8670 -35.8615 -35.8615 -35.8488 -35.8488 -35.8274 -35.8274 -35.7876 -35.7876 -35.6683 -35.6683 -35.6019 -35.6019 -24.2028 -24.2028 -24.1441 -24.1441 -23.9967 -23.9967 -23.8938 -23.8938 -23.8922 -23.8922 -23.8724 -23.8724 -23.6826 -23.6826 -23.6625 -23.6625 -23.5716 -23.5716 -23.5256 -23.5256 -23.4000 -23.4000 -23.3460 -23.3460 -23.3121 -23.3121 -23.2177 -23.2177 -23.1809 -23.1809 -23.1561 -23.1561 9.5135 9.5135 10.9232 10.9232 11.8932 11.8932 11.9815 11.9815 12.6892 12.6892 12.8543 12.8543 13.1640 13.1640 13.2129 13.2129 13.3130 13.3130 13.4420 13.4420 13.5211 13.5211 13.7426 13.7426 13.7728 13.7728 13.9950 13.9950 14.1744 14.1744 14.3141 14.3141 14.6375 14.6375 14.8626 14.8626 15.1691 15.1691 15.2431 15.2431 15.3375 15.3375 15.4868 15.4868 15.5172 15.5172 16.0787 16.0787 16.2170 16.2170 16.3387 16.3387 16.7022 16.7022 17.0464 17.0464 17.2172 17.2172 17.3229 17.3229 17.3824 17.3824 17.6599 17.6599 17.8345 17.8345 17.9810 17.9810 18.1564 18.1564 18.2760 18.2760 18.3904 18.3904 18.4823 18.4823 18.5013 18.5013 18.7254 18.7254 18.7936 18.7936 18.8695 18.8695 18.9230 18.9230 19.1403 19.1403 19.4321 19.4321 19.7197 19.7197 19.8638 19.8638 20.0469 20.0469 20.1993 20.1993 20.5907 20.5907 20.7904 20.7904 20.9053 20.9053 20.9528 20.9528 21.1627 21.1627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2107 0.2107 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.2029 ( 9252 PWs) bands (ev): -67.4522 -67.4522 -67.4396 -67.4396 -67.3685 -67.3685 -67.3628 -67.3628 -67.3517 -67.3517 -67.3486 -67.3486 -67.3486 -67.3486 -67.3446 -67.3446 -35.8705 -35.8705 -35.8671 -35.8671 -35.8595 -35.8595 -35.8516 -35.8516 -35.8233 -35.8233 -35.8051 -35.8051 -35.6468 -35.6468 -35.6150 -35.6150 -24.1942 -24.1942 -24.1682 -24.1682 -23.9375 -23.9375 -23.8955 -23.8955 -23.8798 -23.8798 -23.8467 -23.8467 -23.7829 -23.7829 -23.7564 -23.7564 -23.4886 -23.4886 -23.4432 -23.4432 -23.4127 -23.4127 -23.3691 -23.3691 -23.2957 -23.2957 -23.2409 -23.2409 -23.1811 -23.1811 -23.1649 -23.1649 9.7753 9.7753 10.4216 10.4216 12.1082 12.1082 12.3046 12.3046 12.5642 12.5642 12.7645 12.7645 12.8903 12.8903 12.9710 12.9710 13.1967 13.1967 13.2605 13.2605 13.7441 13.7441 13.8425 13.8425 14.0326 14.0326 14.2171 14.2171 14.3144 14.3144 14.3864 14.3864 14.4554 14.4554 14.6100 14.6100 14.6717 14.6717 14.8130 14.8130 15.8138 15.8138 16.1124 16.1124 16.2533 16.2533 16.3237 16.3237 16.4067 16.4067 16.5470 16.5470 16.7354 16.7354 16.8207 16.8207 17.0605 17.0605 17.1145 17.1145 17.1683 17.1683 17.3818 17.3818 17.7479 17.7479 17.8768 17.8768 18.0159 18.0159 18.2091 18.2091 18.2831 18.2831 18.3474 18.3474 18.5422 18.5422 18.5985 18.5985 18.8381 18.8381 18.9413 18.9413 19.0251 19.0251 19.0851 19.0851 19.3804 19.3804 19.5288 19.5288 19.6398 19.6398 19.8339 19.8339 20.4284 20.4284 20.7831 20.7831 20.9631 20.9631 21.0793 21.0793 21.2068 21.2068 21.4329 21.4329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 9238 PWs) bands (ev): -67.4456 -67.4456 -67.4180 -67.4180 -67.3777 -67.3777 -67.3747 -67.3747 -67.3673 -67.3673 -67.3486 -67.3486 -67.3486 -67.3486 -67.3364 -67.3364 -35.8832 -35.8832 -35.8636 -35.8636 -35.8613 -35.8613 -35.8181 -35.8181 -35.7915 -35.7915 -35.7872 -35.7872 -35.6990 -35.6990 -35.6291 -35.6291 -24.1440 -24.1440 -24.0862 -24.0862 -23.9853 -23.9853 -23.8826 -23.8826 -23.8156 -23.8156 -23.7904 -23.7904 -23.6752 -23.6752 -23.6251 -23.6251 -23.5827 -23.5827 -23.5643 -23.5643 -23.4736 -23.4736 -23.4079 -23.4079 -23.3314 -23.3314 -23.3053 -23.3053 -23.2700 -23.2700 -23.1679 -23.1679 10.2628 10.2628 11.5871 11.5871 12.1101 12.1101 12.4822 12.4822 12.7787 12.7787 13.1746 13.1746 13.1978 13.1978 13.2528 13.2528 13.5474 13.5474 13.8308 13.8308 13.9369 13.9369 14.0435 14.0435 14.0934 14.0934 14.2555 14.2555 14.3392 14.3392 14.6344 14.6344 14.7419 14.7419 15.1018 15.1018 15.2346 15.2346 15.2657 15.2657 15.3252 15.3252 15.5079 15.5079 15.5439 15.5439 15.6924 15.6924 15.7631 15.7631 15.7666 15.7666 16.0548 16.0548 16.2556 16.2556 16.4317 16.4317 16.4933 16.4933 16.7197 16.7197 16.7289 16.7289 16.8429 16.8429 17.1393 17.1393 17.7903 17.7903 18.2256 18.2256 18.3196 18.3196 18.5516 18.5516 18.6722 18.6722 18.7228 18.7228 18.9238 18.9238 18.9706 18.9706 19.0447 19.0447 19.2955 19.2955 19.4489 19.4489 19.6947 19.6947 19.7898 19.7898 19.9527 19.9527 20.0825 20.0825 20.4971 20.4971 20.7165 20.7165 20.8046 20.8046 20.9612 20.9612 21.0880 21.0881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9302 0.9302 0.2444 0.2444 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.2029 ( 9255 PWs) bands (ev): -67.4401 -67.4401 -67.4269 -67.4269 -67.3776 -67.3776 -67.3768 -67.3768 -67.3562 -67.3562 -67.3486 -67.3486 -67.3486 -67.3486 -67.3421 -67.3421 -35.8712 -35.8712 -35.8635 -35.8635 -35.8608 -35.8608 -35.8380 -35.8380 -35.7914 -35.7914 -35.7900 -35.7900 -35.6757 -35.6757 -35.6425 -35.6425 -24.1344 -24.1344 -24.1087 -24.1087 -23.9359 -23.9359 -23.8759 -23.8759 -23.8157 -23.8157 -23.7805 -23.7805 -23.7556 -23.7556 -23.7199 -23.7199 -23.5218 -23.5218 -23.4851 -23.4851 -23.4561 -23.4561 -23.3974 -23.3974 -23.3623 -23.3623 -23.3210 -23.3210 -23.2448 -23.2448 -23.1923 -23.1923 10.4905 10.4905 11.0650 11.0650 12.4403 12.4403 12.6772 12.6772 12.7248 12.7248 13.1049 13.1049 13.2401 13.2401 13.3629 13.3629 13.5456 13.5456 13.6176 13.6176 13.7065 13.7065 13.7514 13.7514 14.3333 14.3333 14.3729 14.3729 14.5155 14.5155 14.5989 14.5989 14.6419 14.6419 14.7515 14.7515 14.8780 14.8780 15.0519 15.0519 15.3665 15.3665 15.5174 15.5174 15.7928 15.7928 15.8888 15.8888 16.0397 16.0397 16.0843 16.0843 16.2212 16.2212 16.3355 16.3355 16.5599 16.5599 16.6750 16.6750 16.7641 16.7641 16.8658 16.8658 16.9701 16.9701 17.2241 17.2241 17.6998 17.6998 17.7624 17.7624 18.0297 18.0297 18.1811 18.1811 18.3774 18.3774 18.4729 18.4729 18.9446 18.9446 19.0918 19.0918 19.2487 19.2487 19.3725 19.3725 19.4773 19.4773 19.6872 19.6872 19.8233 19.8233 20.0361 20.0361 20.0811 20.0811 20.3010 20.3010 20.4622 20.4622 20.8287 20.8287 20.9631 20.9631 21.2685 21.2685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 9220 PWs) bands (ev): -67.4374 -67.4374 -67.4073 -67.4073 -67.3871 -67.3871 -67.3780 -67.3780 -67.3746 -67.3746 -67.3486 -67.3486 -67.3486 -67.3486 -67.3352 -67.3352 -35.8853 -35.8853 -35.8627 -35.8627 -35.8610 -35.8610 -35.7910 -35.7910 -35.7884 -35.7884 -35.7703 -35.7703 -35.7238 -35.7238 -35.6476 -35.6476 -24.1286 -24.1286 -24.0183 -24.0183 -24.0046 -24.0046 -23.8831 -23.8831 -23.7247 -23.7247 -23.7044 -23.7044 -23.6591 -23.6591 -23.6139 -23.6139 -23.5956 -23.5956 -23.5813 -23.5813 -23.5581 -23.5581 -23.4993 -23.4993 -23.3650 -23.3650 -23.3248 -23.3248 -23.3019 -23.3019 -23.1693 -23.1693 10.8211 10.8211 11.8973 11.8973 12.2120 12.2120 12.5286 12.5286 13.0813 13.0813 13.1413 13.1413 13.3098 13.3098 13.3642 13.3642 13.8620 13.8620 14.0488 14.0488 14.0686 14.0686 14.2244 14.2244 14.3195 14.3195 14.6774 14.6774 14.7116 14.7116 14.7686 14.7686 14.8550 14.8550 15.0522 15.0522 15.1770 15.1770 15.3357 15.3357 15.3377 15.3377 15.4469 15.4469 15.5731 15.5731 15.5776 15.5776 15.5993 15.5993 15.6450 15.6450 15.7195 15.7195 15.9186 15.9186 15.9298 15.9298 15.9698 15.9698 16.0857 16.0857 16.1326 16.1326 16.2804 16.2804 16.3704 16.3704 17.7285 17.7285 18.2928 18.2928 18.4832 18.4832 18.4926 18.4926 18.6341 18.6341 18.8903 18.8903 18.9073 18.9073 19.0711 19.0711 19.0784 19.0784 19.0881 19.0881 19.2549 19.2549 19.3340 19.3340 19.7381 19.7381 19.8876 19.8876 20.2754 20.2754 20.3966 20.3966 20.4873 20.4873 20.7410 20.7410 20.7951 20.7951 21.1040 21.1040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9955 0.9955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2029 ( 9236 PWs) bands (ev): -67.4316 -67.4316 -67.4173 -67.4173 -67.3869 -67.3869 -67.3852 -67.3852 -67.3575 -67.3575 -67.3486 -67.3486 -67.3486 -67.3486 -67.3413 -67.3413 -35.8715 -35.8715 -35.8625 -35.8625 -35.8609 -35.8609 -35.8327 -35.8327 -35.7728 -35.7728 -35.7705 -35.7705 -35.6974 -35.6974 -35.6617 -35.6617 -24.1121 -24.1121 -24.0702 -24.0702 -23.9363 -23.9363 -23.8765 -23.8765 -23.7791 -23.7791 -23.7369 -23.7369 -23.6579 -23.6579 -23.6334 -23.6334 -23.6009 -23.6009 -23.5931 -23.5931 -23.4890 -23.4890 -23.4299 -23.4299 -23.4144 -23.4144 -23.3401 -23.3401 -23.2646 -23.2646 -23.1976 -23.1976 10.9950 10.9950 11.4380 11.4380 12.5858 12.5858 12.5974 12.5974 13.0300 13.0300 13.3766 13.3766 13.4216 13.4216 13.5651 13.5651 13.5723 13.5723 13.7568 13.7568 13.9253 13.9253 13.9653 13.9653 14.4371 14.4371 14.6450 14.6450 14.6832 14.6832 14.7754 14.7754 14.8461 14.8461 14.9080 14.9080 15.1402 15.1402 15.2582 15.2582 15.2784 15.2784 15.3534 15.3534 15.4639 15.4639 15.5169 15.5169 15.5537 15.5537 15.6258 15.6258 15.7381 15.7381 15.8290 15.8290 16.0386 16.0386 16.0738 16.0738 16.3227 16.3227 16.4822 16.4822 16.8591 16.8591 16.9138 16.9138 17.7562 17.7562 17.7898 17.7898 18.1545 18.1545 18.1790 18.1790 18.4642 18.4642 18.5022 18.5022 18.8514 18.8514 19.0356 19.0356 19.2501 19.2501 19.3920 19.3920 19.5145 19.5145 19.6532 19.6532 19.7391 19.7391 19.7846 19.7846 20.0499 20.0499 20.3466 20.3466 20.5733 20.5733 20.6617 20.6617 20.7935 20.7935 21.3571 21.3571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 9241 PWs) bands (ev): -67.4489 -67.4489 -67.4219 -67.4219 -67.3747 -67.3747 -67.3736 -67.3736 -67.3634 -67.3634 -67.3486 -67.3486 -67.3486 -67.3486 -67.3371 -67.3371 -35.8820 -35.8820 -35.8640 -35.8640 -35.8613 -35.8613 -35.8277 -35.8277 -35.8006 -35.8006 -35.7875 -35.7875 -35.6900 -35.6900 -35.6214 -35.6214 -24.1500 -24.1500 -24.1148 -24.1148 -23.9731 -23.9731 -23.8831 -23.8831 -23.8603 -23.8603 -23.8141 -23.8141 -23.6782 -23.6782 -23.6345 -23.6345 -23.5769 -23.5769 -23.5595 -23.5595 -23.4321 -23.4321 -23.3918 -23.3918 -23.3196 -23.3196 -23.2981 -23.2981 -23.2293 -23.2293 -23.1795 -23.1795 10.0471 10.0471 11.4412 11.4412 12.0605 12.0605 12.4047 12.4047 12.7713 12.7713 12.8619 12.8619 13.2953 13.2953 13.3461 13.3461 13.4427 13.4427 13.4881 13.4881 13.9761 13.9761 14.0273 14.0273 14.0540 14.0540 14.1606 14.1606 14.1981 14.1981 14.3938 14.3938 14.7179 14.7179 15.1060 15.1060 15.1980 15.1980 15.2411 15.2411 15.3683 15.3683 15.4898 15.4898 15.6595 15.6595 15.7309 15.7309 15.7860 15.7860 16.0495 16.0495 16.1591 16.1591 16.3937 16.3937 16.6799 16.6799 16.7238 16.7238 16.8356 16.8356 17.1140 17.1140 17.2842 17.2842 17.3858 17.3858 17.7925 17.7925 18.0396 18.0396 18.2685 18.2685 18.4003 18.4003 18.4666 18.4666 18.7800 18.7800 18.8298 18.8298 18.9663 18.9663 19.3540 19.3540 19.4103 19.4103 19.5194 19.5194 19.6336 19.6336 19.8623 19.8623 20.1015 20.1015 20.3486 20.3486 20.5386 20.5386 20.6756 20.6756 20.7910 20.7910 20.9132 20.9132 21.2185 21.2185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0048 0.0048 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2029 ( 9255 PWs) bands (ev): -67.4436 -67.4436 -67.4306 -67.4306 -67.3740 -67.3740 -67.3737 -67.3737 -67.3553 -67.3553 -67.3486 -67.3486 -67.3486 -67.3486 -67.3425 -67.3425 -35.8711 -35.8711 -35.8639 -35.8639 -35.8606 -35.8606 -35.8413 -35.8413 -35.8000 -35.8000 -35.7956 -35.7956 -35.6673 -35.6673 -35.6346 -35.6346 -24.1448 -24.1448 -24.1282 -24.1282 -23.9280 -23.9280 -23.8709 -23.8709 -23.8553 -23.8553 -23.8056 -23.8056 -23.7658 -23.7658 -23.7304 -23.7304 -23.5077 -23.5077 -23.4743 -23.4743 -23.4373 -23.4373 -23.3830 -23.3830 -23.3389 -23.3389 -23.2957 -23.2957 -23.2299 -23.2299 -23.1990 -23.1990 10.2897 10.2897 10.9022 10.9022 12.4548 12.4548 12.5162 12.5162 12.7626 12.7626 12.9322 12.9322 12.9978 12.9978 13.2995 13.2995 13.4600 13.4600 13.5381 13.5381 13.6688 13.6688 13.8261 13.8261 14.2260 14.2260 14.3468 14.3468 14.4296 14.4296 14.5125 14.5125 14.5617 14.5617 14.6542 14.6542 14.8292 14.8292 14.9134 14.9134 15.5712 15.5712 15.6986 15.6986 15.9581 15.9581 16.0601 16.0601 16.1718 16.1718 16.2214 16.2214 16.4385 16.4385 16.5305 16.5305 16.6563 16.6563 16.7766 16.7766 16.9244 16.9244 17.1083 17.1083 17.2053 17.2053 17.3871 17.3871 17.5502 17.5502 17.8100 17.8100 18.0500 18.0500 18.1533 18.1533 18.3943 18.3943 18.5043 18.5043 18.6896 18.6896 18.9436 18.9436 19.2475 19.2475 19.4809 19.4809 19.5990 19.5990 19.7356 19.7356 19.8547 19.8547 19.9388 19.9388 20.2666 20.2666 20.5948 20.5948 20.7465 20.7465 20.8993 20.8993 21.1324 21.1324 21.3133 21.3133 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7878 0.7878 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 9211 PWs) bands (ev): -67.4374 -67.4374 -67.4073 -67.4073 -67.3872 -67.3872 -67.3780 -67.3780 -67.3746 -67.3746 -67.3486 -67.3486 -67.3486 -67.3486 -67.3352 -67.3352 -35.8854 -35.8854 -35.8624 -35.8624 -35.8606 -35.8606 -35.7933 -35.7933 -35.7871 -35.7871 -35.7701 -35.7701 -35.7238 -35.7238 -35.6474 -35.6474 -24.1157 -24.1157 -24.0661 -24.0661 -23.9365 -23.9365 -23.8864 -23.8864 -23.7900 -23.7900 -23.7203 -23.7203 -23.6540 -23.6540 -23.6179 -23.6179 -23.6034 -23.6034 -23.5769 -23.5769 -23.5099 -23.5099 -23.4613 -23.4613 -23.3897 -23.3897 -23.3327 -23.3327 -23.2805 -23.2805 -23.1905 -23.1905 10.8248 10.8248 12.0712 12.0712 12.2466 12.2466 12.6249 12.6249 12.9590 12.9590 13.1225 13.1225 13.1676 13.1676 13.5329 13.5329 13.5934 13.5934 13.8246 13.8246 14.1012 14.1012 14.3043 14.3043 14.4074 14.4074 14.5194 14.5194 14.5650 14.5650 14.6298 14.6298 14.7724 14.7724 14.9207 14.9207 15.1639 15.1639 15.2624 15.2624 15.2872 15.2872 15.4058 15.4058 15.5456 15.5456 15.6076 15.6076 15.6757 15.6757 15.7040 15.7040 15.7946 15.7946 15.8960 15.8960 16.0228 16.0228 16.1285 16.1285 16.2442 16.2442 16.4486 16.4486 16.5754 16.5754 16.7498 16.7498 17.5420 17.5420 17.8748 17.8748 18.0503 18.0503 18.3048 18.3048 18.4952 18.4952 18.6151 18.6151 19.0160 19.0160 19.1489 19.1489 19.3083 19.3083 19.4187 19.4187 19.5846 19.5846 19.7470 19.7470 19.8939 19.8939 20.0104 20.0104 20.2550 20.2550 20.3891 20.3891 20.5832 20.5832 20.8810 20.8810 21.0068 21.0068 21.1416 21.1416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811 0.2029 ( 9240 PWs) bands (ev): -67.4316 -67.4316 -67.4173 -67.4173 -67.3869 -67.3869 -67.3852 -67.3852 -67.3575 -67.3575 -67.3486 -67.3486 -67.3486 -67.3486 -67.3413 -67.3413 -35.8717 -35.8717 -35.8622 -35.8622 -35.8605 -35.8605 -35.8329 -35.8329 -35.7739 -35.7739 -35.7702 -35.7702 -35.6973 -35.6973 -35.6615 -35.6615 -24.1042 -24.1042 -24.0795 -24.0795 -23.9069 -23.9069 -23.8708 -23.8708 -23.8072 -23.8072 -23.7606 -23.7606 -23.6955 -23.6955 -23.6647 -23.6647 -23.5647 -23.5647 -23.5406 -23.5406 -23.4827 -23.4827 -23.4336 -23.4336 -23.4006 -23.4006 -23.3264 -23.3264 -23.2760 -23.2760 -23.2181 -23.2181 11.0168 11.0168 11.5172 11.5172 12.5639 12.5639 12.6811 12.6811 13.0860 13.0860 13.2946 13.2946 13.3911 13.3911 13.4423 13.4423 13.5876 13.5876 13.6606 13.6606 13.9121 13.9121 13.9963 13.9963 14.3702 14.3702 14.5324 14.5324 14.6244 14.6244 14.7022 14.7022 14.7216 14.7216 14.8357 14.8357 14.9880 14.9880 15.1043 15.1043 15.3133 15.3133 15.3501 15.3501 15.4486 15.4486 15.5118 15.5118 15.6000 15.6000 15.6968 15.6968 15.8416 15.8416 16.0295 16.0295 16.2268 16.2268 16.3901 16.3901 16.5488 16.5488 16.7722 16.7722 16.8704 16.8704 16.9696 16.9696 17.5153 17.5153 17.6160 17.6160 17.8637 17.8637 18.0215 18.0215 18.3618 18.3618 18.6107 18.6107 18.7071 18.7071 18.9518 18.9518 19.3312 19.3312 19.5397 19.5397 19.6978 19.6978 19.7827 19.7827 19.9415 19.9415 20.1447 20.1447 20.2675 20.2675 20.4196 20.4196 20.6372 20.6372 20.7166 20.7166 20.8131 20.8131 21.0825 21.0825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.5050 0.5050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774-0.0000 ( 9252 PWs) bands (ev): -67.4320 -67.4320 -67.3931 -67.3931 -67.3931 -67.3931 -67.3923 -67.3923 -67.3746 -67.3746 -67.3486 -67.3486 -67.3486 -67.3486 -67.3347 -67.3347 -35.8863 -35.8863 -35.8618 -35.8618 -35.8600 -35.8600 -35.7883 -35.7883 -35.7594 -35.7594 -35.7582 -35.7582 -35.7555 -35.7555 -35.6591 -35.6591 -24.1032 -24.1032 -24.0541 -24.0541 -23.9027 -23.9027 -23.8553 -23.8553 -23.8046 -23.8046 -23.7203 -23.7203 -23.6445 -23.6445 -23.6431 -23.6431 -23.5748 -23.5748 -23.5424 -23.5424 -23.5311 -23.5311 -23.4944 -23.4944 -23.4308 -23.4308 -23.3479 -23.3479 -23.2815 -23.2815 -23.2141 -23.2141 11.2504 11.2504 12.3279 12.3279 12.4930 12.4930 12.6020 12.6020 13.0317 13.0317 13.2340 13.2340 13.2971 13.2971 13.4247 13.4247 13.6821 13.6821 13.6926 13.6926 14.1711 14.1711 14.2584 14.2584 14.4748 14.4748 14.5418 14.5418 14.5583 14.5583 14.7297 14.7297 14.7432 14.7432 14.8826 14.8826 14.8988 14.8988 15.0566 15.0566 15.1273 15.1273 15.1370 15.1370 15.3557 15.3557 15.4228 15.4228 15.7399 15.7399 15.7584 15.7584 15.7764 15.7764 16.0528 16.0528 16.0916 16.0916 16.3281 16.3281 16.3417 16.3417 16.4711 16.4711 16.6520 16.6520 16.6566 16.6566 17.3875 17.3875 17.6342 17.6342 17.7737 17.7737 17.8131 17.8131 17.9753 17.9753 18.3363 18.3363 19.4226 19.4226 19.5066 19.5066 19.6215 19.6215 19.6277 19.6277 19.7363 19.7363 19.9398 19.9398 20.1374 20.1374 20.1503 20.1503 20.2548 20.2548 20.2778 20.2778 20.4541 20.4541 21.0260 21.0260 21.1578 21.1578 21.2225 21.2225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2029 ( 9201 PWs) bands (ev): -67.4257 -67.4257 -67.4089 -67.4089 -67.3931 -67.3931 -67.3931 -67.3931 -67.3579 -67.3579 -67.3486 -67.3486 -67.3486 -67.3486 -67.3410 -67.3410 -35.8719 -35.8719 -35.8615 -35.8615 -35.8600 -35.8600 -35.8311 -35.8311 -35.7597 -35.7597 -35.7555 -35.7555 -35.7148 -35.7148 -35.6742 -35.6742 -24.0895 -24.0895 -24.0644 -24.0644 -23.8757 -23.8757 -23.8426 -23.8426 -23.8149 -23.8149 -23.7759 -23.7759 -23.7019 -23.7019 -23.6051 -23.6051 -23.5607 -23.5607 -23.5399 -23.5399 -23.5331 -23.5331 -23.4852 -23.4852 -23.3885 -23.3885 -23.3115 -23.3115 -23.3112 -23.3112 -23.2441 -23.2441 11.4127 11.4127 11.8713 11.8713 12.5633 12.5633 12.6946 12.6946 13.2392 13.2392 13.2885 13.2885 13.5136 13.5136 13.5425 13.5425 13.6125 13.6125 13.6697 13.6697 14.1576 14.1576 14.2819 14.2819 14.3518 14.3518 14.5064 14.5064 14.5152 14.5152 14.5880 14.5880 14.7155 14.7155 14.7536 14.7536 14.8801 14.8801 14.9567 14.9567 15.0483 15.0483 15.1078 15.1078 15.1800 15.1800 15.1868 15.1868 15.4977 15.4977 15.5962 15.5962 16.0400 16.0400 16.1820 16.1820 16.3098 16.3098 16.3852 16.3852 16.7415 16.7415 16.8651 16.8651 16.8844 16.8844 16.9030 16.9030 17.3375 17.3375 17.3616 17.3616 17.6302 17.6302 17.9111 17.9111 17.9564 17.9564 18.3889 18.3889 18.9044 18.9044 19.0150 19.0150 19.4966 19.4966 19.5245 19.5245 19.9947 19.9947 20.1593 20.1593 20.1826 20.1826 20.1885 20.1885 20.3677 20.3677 20.4361 20.4361 20.6741 20.6741 20.7763 20.7763 20.9689 20.9689 21.0438 21.0438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.7074 ev ! total energy = -1638.07371585 Ry Harris-Foulkes estimate = -1638.07371585 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -602.84435057 Ry hartree contribution = 375.97076098 Ry xc contribution = -331.99025366 Ry ewald contribution = -1079.20926042 Ry smearing contrib. (-TS) = -0.00061217 Ry convergence has been achieved in 11 iterations Writing output data file ZrOs2.save init_run : 4.48s CPU 4.63s WALL ( 1 calls) electrons : 160.22s CPU 161.56s WALL ( 1 calls) Called by init_run: wfcinit : 3.83s CPU 3.91s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 143.49s CPU 144.69s WALL ( 12 calls) sum_band : 15.38s CPU 15.50s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.06s WALL ( 12 calls) newd : 1.25s CPU 1.28s WALL ( 12 calls) mix_rho : 0.06s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.27s WALL ( 350 calls) cegterg : 139.22s CPU 140.35s WALL ( 168 calls) Called by sum_band: sum_band:bec : 1.76s CPU 1.76s WALL ( 168 calls) addusdens : 0.49s CPU 0.49s WALL ( 12 calls) Called by *egterg: h_psi : 69.50s CPU 70.17s WALL ( 804 calls) s_psi : 9.49s CPU 9.42s WALL ( 804 calls) g_psi : 0.18s CPU 0.17s WALL ( 622 calls) cdiaghg : 43.80s CPU 44.38s WALL ( 776 calls) cegterg:over : 7.16s CPU 7.21s WALL ( 622 calls) cegterg:upda : 5.90s CPU 5.86s WALL ( 622 calls) cegterg:last : 2.18s CPU 2.17s WALL ( 168 calls) cdiaghg:chol : 2.85s CPU 2.95s WALL ( 776 calls) cdiaghg:inve : 2.24s CPU 2.28s WALL ( 776 calls) cdiaghg:para : 4.08s CPU 4.11s WALL ( 1552 calls) Called by h_psi: h_psi:vloc : 53.34s CPU 53.93s WALL ( 804 calls) h_psi:vnl : 15.84s CPU 15.92s WALL ( 804 calls) add_vuspsi : 8.34s CPU 8.40s WALL ( 804 calls) General routines calbec : 10.12s CPU 10.16s WALL ( 972 calls) fft : 0.16s CPU 0.15s WALL ( 366 calls) ffts : 0.02s CPU 0.03s WALL ( 96 calls) fftw : 59.24s CPU 59.79s WALL ( 383524 calls) interpolate : 0.06s CPU 0.07s WALL ( 96 calls) Parallel routines fft_scatter : 19.41s CPU 19.76s WALL ( 383986 calls) PWSCF : 2m49.07s CPU 2m52.64s WALL This run was terminated on: 21: 4:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=