Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:53:54 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 file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 222 68 19 9680 1653 257 Max 223 69 20 9683 1673 260 Sum 8021 2477 717 348541 59913 9287 bravais-lattice index = 14 lattice parameter (alat) = 12.4869 a.u. unit-cell volume = 1256.5755 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 114.00 number of Kohn-Sham states= 136 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 646.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.486931 celldm(2)= 1.000000 celldm(3)= 0.645389 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.645389 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.549454 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 PseudoPot. # 3 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 O 6.00 15.99940 O( 1.00) Mo 14.00 95.94000 Mo( 1.00) V 13.00 50.94150 V( 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 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 =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 7) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_4h (4/m) there are 16 classes and 8 irreducible representations the character table: E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_6+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_7+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_8+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_5- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_6- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_7- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 G_8- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 s_h -s_h S4 -S4 G_5+ 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 0.71 -0.71 G_7+ 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 -0.71 0.71 G_5- 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 G_7- 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 imaginary part E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_7+ 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_5- 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_7- 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 s_h -s_h S4 -S4 G_5+ 1.00 -1.00 -0.71 0.71 G_6+ -1.00 1.00 0.71 -0.71 G_7+ 1.00 -1.00 0.71 -0.71 G_8+ -1.00 1.00 -0.71 0.71 G_5- -1.00 1.00 0.71 -0.71 G_6- 1.00 -1.00 -0.71 0.71 G_7- -1.00 1.00 -0.71 0.71 G_8- 1.00 -1.00 0.71 -0.71 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C4 4 90 deg rotation - cart. axis [0,0,1] -C4 -4 90 deg rotation - cart. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C4^3 3 90 deg rotation - cart. axis [0,0,-1] -C4^3 -3 90 deg rotation - cart. axis [0,0,-1] E i 5 inversion -i -5 inversion E S4^3 8 inv. 90 deg rotation - cart. axis [0,0,1] -S4^3 -8 inv. 90 deg rotation - cart. axis [0,0,1] E s_h 6 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -6 inv. 180 deg rotation - cart. axis [0,0,1] E S4 7 inv. 90 deg rotation - cart. axis [0,0,-1] -S4 -7 inv. 90 deg rotation - cart. axis [0,0,-1] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2582423), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5164845), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.7747268), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.2582423), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.5164845), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.7747268), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.2582423), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.5164845), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.7747268), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.2582423), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.5164845), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.7747268), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.2582423), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.5164845), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.7747268), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.2582423), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.5164845), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.7747268), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 Dense grid: 348541 G-vectors FFT dimensions: ( 108, 108, 72) Smooth grid: 59913 G-vectors FFT dimensions: ( 60, 60, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.90 Mb ( 432, 136) NL pseudopotentials 0.91 Mb ( 216, 276) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.07 Mb ( 9683) G-vector shells 0.03 Mb ( 4494) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.59 Mb ( 432, 544) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 1.15 Mb ( 276, 2, 136) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 113.99638, renormalised to 114.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 82.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 20.3 secs total energy = -890.58735996 Ry Harris-Foulkes estimate = -896.07475454 Ry estimated scf accuracy < 6.91690373 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-03, avg # of iterations = 4.2 total cpu time spent up to now is 44.2 secs total energy = -883.18174166 Ry Harris-Foulkes estimate = -906.55338131 Ry estimated scf accuracy < 96.79662516 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-03, avg # of iterations = 4.8 total cpu time spent up to now is 68.5 secs total energy = -894.27422440 Ry Harris-Foulkes estimate = -896.27603349 Ry estimated scf accuracy < 7.43427851 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-03, avg # of iterations = 3.0 total cpu time spent up to now is 80.8 secs total energy = -894.77125302 Ry Harris-Foulkes estimate = -894.99583500 Ry estimated scf accuracy < 1.32530307 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-03, avg # of iterations = 5.8 total cpu time spent up to now is 100.8 secs total energy = -894.99569014 Ry Harris-Foulkes estimate = -895.05503244 Ry estimated scf accuracy < 0.26926455 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-04, avg # of iterations = 1.3 total cpu time spent up to now is 111.9 secs total energy = -894.96702751 Ry Harris-Foulkes estimate = -895.01018755 Ry estimated scf accuracy < 0.13222561 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 4.3 total cpu time spent up to now is 130.2 secs total energy = -894.98927897 Ry Harris-Foulkes estimate = -895.01255737 Ry estimated scf accuracy < 0.09188792 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-05, avg # of iterations = 2.1 total cpu time spent up to now is 141.9 secs total energy = -894.99537756 Ry Harris-Foulkes estimate = -894.99686498 Ry estimated scf accuracy < 0.00813826 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-06, avg # of iterations = 4.6 total cpu time spent up to now is 162.1 secs total energy = -894.99939541 Ry Harris-Foulkes estimate = -894.99976393 Ry estimated scf accuracy < 0.00148783 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 1.4 total cpu time spent up to now is 173.3 secs total energy = -894.99951718 Ry Harris-Foulkes estimate = -894.99953205 Ry estimated scf accuracy < 0.00005037 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-08, avg # of iterations = 5.0 total cpu time spent up to now is 197.1 secs total energy = -894.99959311 Ry Harris-Foulkes estimate = -894.99960093 Ry estimated scf accuracy < 0.00009863 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-08, avg # of iterations = 1.0 total cpu time spent up to now is 207.9 secs total energy = -894.99957215 Ry Harris-Foulkes estimate = -894.99959386 Ry estimated scf accuracy < 0.00007248 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-08, avg # of iterations = 5.1 total cpu time spent up to now is 223.1 secs total energy = -894.99958354 Ry Harris-Foulkes estimate = -894.99958422 Ry estimated scf accuracy < 0.00000380 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-09, avg # of iterations = 4.9 total cpu time spent up to now is 241.8 secs total energy = -894.99958543 Ry Harris-Foulkes estimate = -894.99958609 Ry estimated scf accuracy < 0.00000329 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-09, avg # of iterations = 2.2 total cpu time spent up to now is 253.9 secs total energy = -894.99958497 Ry Harris-Foulkes estimate = -894.99958559 Ry estimated scf accuracy < 0.00000131 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 4.2 total cpu time spent up to now is 274.6 secs total energy = -894.99958566 Ry Harris-Foulkes estimate = -894.99958711 Ry estimated scf accuracy < 0.00000902 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 1.0 total cpu time spent up to now is 285.4 secs total energy = -894.99958479 Ry Harris-Foulkes estimate = -894.99958581 Ry estimated scf accuracy < 0.00000447 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 4.0 total cpu time spent up to now is 303.9 secs total energy = -894.99958554 Ry Harris-Foulkes estimate = -894.99958554 Ry estimated scf accuracy < 0.00000003 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-11, avg # of iterations = 3.1 total cpu time spent up to now is 316.7 secs total energy = -894.99958554 Ry Harris-Foulkes estimate = -894.99958555 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-11, avg # of iterations = 3.4 total cpu time spent up to now is 329.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7471 PWs) bands (ev): -58.1067 -58.1067 -58.1066 -58.1066 -55.4618 -55.4618 -55.4615 -55.4615 -32.5727 -32.5727 -32.5725 -32.5725 -31.7667 -31.7667 -31.7658 -31.7658 -31.5328 -31.5328 -31.5097 -31.5097 -31.4803 -31.4803 -31.4598 -31.4598 -29.1004 -29.1004 -29.1001 -29.1001 -29.0317 -29.0317 -29.0288 -29.0288 -11.9185 -11.9185 -11.3963 -11.3963 -11.2896 -11.2896 -11.0292 -11.0292 -10.9571 -10.9571 -10.9301 -10.9301 -10.8773 -10.8773 -10.8615 -10.8615 -10.3804 -10.3804 -10.3697 -10.3697 0.7105 0.7105 0.7127 0.7127 0.7372 0.7372 0.8302 0.8302 0.8558 0.8558 1.0603 1.0603 1.2341 1.2341 1.2707 1.2707 1.2850 1.2850 1.6184 1.6184 1.9602 1.9602 2.1958 2.1958 3.2690 3.2690 3.2786 3.2786 3.2998 3.2998 3.3493 3.3493 3.3620 3.3620 3.3820 3.3820 3.7341 3.7341 3.9355 3.9355 4.0240 4.0240 4.0371 4.0371 4.0526 4.0526 4.0761 4.0761 4.3418 4.3418 4.4524 4.4524 4.4948 4.4948 4.5791 4.5791 4.5953 4.5953 5.0178 5.0178 7.1709 7.1709 8.2338 8.2338 8.7408 8.7408 8.8422 8.8422 8.8898 8.8898 8.9002 8.9002 8.9031 8.9031 8.9291 8.9291 9.4458 9.4458 9.4638 9.4638 9.9205 9.9205 10.0492 10.0492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2582 ( 7530 PWs) bands (ev): -58.1066 -58.1066 -58.1066 -58.1066 -55.4619 -55.4619 -55.4618 -55.4618 -32.5737 -32.5737 -32.5735 -32.5735 -31.7674 -31.7674 -31.7665 -31.7665 -31.5326 -31.5326 -31.5097 -31.5097 -31.4809 -31.4809 -31.4604 -31.4604 -29.1019 -29.1019 -29.1017 -29.1017 -29.0314 -29.0314 -29.0286 -29.0286 -11.8602 -11.8602 -11.3580 -11.3580 -11.2976 -11.2976 -11.0305 -11.0305 -10.9713 -10.9713 -10.9245 -10.9245 -10.8913 -10.8913 -10.8785 -10.8785 -10.3581 -10.3581 -10.3372 -10.3372 0.6454 0.6454 0.7386 0.7386 0.7598 0.7598 0.8470 0.8470 0.9513 0.9513 1.0835 1.0835 1.2821 1.2821 1.2827 1.2827 1.3637 1.3637 1.5335 1.5335 1.9755 1.9755 2.1814 2.1814 3.0140 3.0140 3.0333 3.0333 3.0645 3.0645 3.1752 3.1752 3.1762 3.1762 3.2600 3.2600 3.3856 3.3856 3.7666 3.7666 3.8897 3.8897 3.9070 3.9070 4.0418 4.0418 4.3082 4.3082 4.3257 4.3257 4.6409 4.6409 4.6625 4.6625 4.7207 4.7207 4.7507 4.7507 4.9737 4.9737 7.1840 7.1840 8.2549 8.2549 8.8614 8.8614 8.8897 8.8897 8.9459 8.9459 8.9791 8.9791 9.0486 9.0486 9.1682 9.1682 9.4394 9.4394 9.4579 9.4579 10.0181 10.0181 10.3480 10.3480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5165 ( 7522 PWs) bands (ev): -58.1066 -58.1066 -58.1066 -58.1066 -55.4618 -55.4618 -55.4616 -55.4616 -32.5757 -32.5757 -32.5755 -32.5755 -31.7688 -31.7688 -31.7677 -31.7677 -31.5321 -31.5321 -31.5097 -31.5097 -31.4818 -31.4818 -31.4615 -31.4615 -29.1048 -29.1048 -29.1045 -29.1045 -29.0308 -29.0308 -29.0281 -29.0281 -11.7170 -11.7170 -11.3458 -11.3458 -11.2631 -11.2631 -11.0417 -11.0417 -10.9930 -10.9930 -10.9313 -10.9313 -10.9209 -10.9209 -10.9100 -10.9100 -10.2998 -10.2998 -10.2747 -10.2747 0.5464 0.5464 0.7897 0.7897 0.8014 0.8014 0.8170 0.8170 1.1678 1.1678 1.2266 1.2266 1.3073 1.3073 1.3081 1.3081 1.4400 1.4400 1.4735 1.4735 1.9255 1.9255 2.1776 2.1776 2.6915 2.6915 2.7173 2.7173 2.7282 2.7282 2.8687 2.8687 2.8820 2.8820 2.9390 2.9390 2.9962 2.9962 3.2895 3.2895 3.4918 3.4918 3.8605 3.8605 3.8812 3.8812 4.3564 4.3564 4.3768 4.3768 4.8849 4.8849 4.9859 4.9859 4.9981 4.9981 5.0280 5.0280 5.0520 5.0520 7.2094 7.2094 8.2931 8.2931 8.9082 8.9082 8.9359 8.9359 9.0178 9.0178 9.0489 9.0489 9.2749 9.2749 9.4353 9.4353 9.4415 9.4415 9.5658 9.5658 10.3602 10.3602 10.6111 10.6111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7747 ( 7426 PWs) bands (ev): -58.1065 -58.1065 -58.1065 -58.1065 -55.4614 -55.4614 -55.4610 -55.4610 -32.5767 -32.5767 -32.5764 -32.5764 -31.7694 -31.7694 -31.7683 -31.7683 -31.5317 -31.5317 -31.5096 -31.5096 -31.4822 -31.4822 -31.4619 -31.4619 -29.1059 -29.1059 -29.1059 -29.1059 -29.0303 -29.0303 -29.0277 -29.0277 -11.6070 -11.6070 -11.4108 -11.4108 -11.1884 -11.1884 -11.0723 -11.0723 -11.0030 -11.0030 -10.9525 -10.9525 -10.9265 -10.9265 -10.9206 -10.9206 -10.2586 -10.2586 -10.2499 -10.2499 0.4936 0.4936 0.7880 0.7880 0.8182 0.8182 0.8386 0.8386 1.2550 1.2550 1.3201 1.3201 1.3202 1.3202 1.3332 1.3332 1.4726 1.4726 1.5419 1.5419 1.5953 1.5953 2.5614 2.5614 2.5641 2.5641 2.5888 2.5888 2.6102 2.6102 2.7292 2.7292 2.7622 2.7622 2.8200 2.8200 2.8480 2.8480 2.8832 2.8832 3.1792 3.1792 3.8464 3.8464 3.8703 3.8703 4.3542 4.3542 4.3764 4.3764 4.8407 4.8407 5.1354 5.1354 5.1458 5.1458 5.1621 5.1621 5.1839 5.1839 7.2218 7.2218 8.3106 8.3106 8.9424 8.9424 8.9703 8.9703 9.0499 9.0499 9.0817 9.0817 9.3088 9.3088 9.4320 9.4320 9.4365 9.4365 9.6724 9.6724 10.5841 10.5841 10.6702 10.6702 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 7480 PWs) bands (ev): -58.1067 -58.1067 -58.1066 -58.1066 -55.4617 -55.4617 -55.4615 -55.4615 -32.5726 -32.5726 -32.5724 -32.5724 -31.7668 -31.7668 -31.7658 -31.7658 -31.5291 -31.5291 -31.5110 -31.5110 -31.4797 -31.4797 -31.4628 -31.4628 -29.1005 -29.1005 -29.1001 -29.1001 -29.0314 -29.0314 -29.0296 -29.0296 -11.8458 -11.8458 -11.4608 -11.4608 -11.2724 -11.2724 -11.0283 -11.0283 -10.9816 -10.9816 -10.9160 -10.9160 -10.9002 -10.9002 -10.8591 -10.8591 -10.3799 -10.3799 -10.3719 -10.3719 0.4513 0.4513 0.6361 0.6361 0.7334 0.7334 0.8225 0.8225 0.9369 0.9369 0.9602 0.9602 1.2006 1.2006 1.2445 1.2445 1.4972 1.4972 2.0205 2.0205 2.0559 2.0559 2.1268 2.1268 3.0948 3.0948 3.2083 3.2083 3.2406 3.2406 3.3039 3.3039 3.5158 3.5158 3.6264 3.6264 3.7489 3.7489 3.8402 3.8402 3.9159 3.9159 3.9438 3.9438 4.1281 4.1281 4.2123 4.2123 4.3816 4.3816 4.4028 4.4028 4.4592 4.4592 4.4795 4.4795 4.6419 4.6419 5.0057 5.0057 7.3959 7.3959 8.1212 8.1212 8.4458 8.4458 8.5966 8.5966 8.8667 8.8667 8.9043 8.9043 8.9544 8.9544 9.2688 9.2688 9.3503 9.3503 9.4661 9.4661 9.9329 9.9329 9.9681 9.9681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2582 ( 7489 PWs) bands (ev): -58.1066 -58.1066 -58.1066 -58.1066 -55.4617 -55.4617 -55.4616 -55.4616 -32.5736 -32.5736 -32.5735 -32.5735 -31.7675 -31.7675 -31.7664 -31.7664 -31.5289 -31.5289 -31.5109 -31.5109 -31.4802 -31.4802 -31.4633 -31.4633 -29.1019 -29.1019 -29.1015 -29.1015 -29.0312 -29.0312 -29.0293 -29.0293 -11.7913 -11.7913 -11.4269 -11.4269 -11.2675 -11.2675 -11.0347 -11.0347 -10.9850 -10.9850 -10.9243 -10.9243 -10.9073 -10.9073 -10.8788 -10.8788 -10.3557 -10.3557 -10.3409 -10.3409 0.4606 0.4606 0.6643 0.6643 0.7595 0.7595 0.8420 0.8420 0.8944 0.8944 0.9735 0.9735 1.2400 1.2400 1.3661 1.3661 1.5237 1.5237 1.9133 1.9133 2.0283 2.0283 2.1612 2.1612 2.8919 2.8919 2.9672 2.9672 3.0431 3.0431 3.1122 3.1122 3.2981 3.2981 3.3937 3.3937 3.4347 3.4347 3.6938 3.6938 3.8109 3.8109 3.9616 3.9616 4.1445 4.1445 4.2744 4.2744 4.4460 4.4460 4.5856 4.5856 4.6046 4.6046 4.6685 4.6685 4.7126 4.7126 4.9600 4.9600 7.4050 7.4050 8.1341 8.1341 8.5283 8.5283 8.6352 8.6352 8.8992 8.8992 8.9529 8.9529 9.2498 9.2498 9.3456 9.3456 9.4671 9.4671 9.5126 9.5126 10.0462 10.0462 10.1471 10.1471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.5165 ( 7494 PWs) bands (ev): -58.1066 -58.1066 -58.1066 -58.1066 -55.4617 -55.4617 -55.4615 -55.4615 -32.5757 -32.5757 -32.5754 -32.5754 -31.7689 -31.7689 -31.7677 -31.7677 -31.5286 -31.5286 -31.5109 -31.5109 -31.4810 -31.4810 -31.4642 -31.4642 -29.1048 -29.1048 -29.1043 -29.1043 -29.0306 -29.0306 -29.0287 -29.0287 -11.6589 -11.6589 -11.3773 -11.3773 -11.2468 -11.2468 -11.0540 -11.0540 -11.0004 -11.0004 -10.9452 -10.9452 -10.9264 -10.9264 -10.9175 -10.9175 -10.2962 -10.2962 -10.2785 -10.2785 0.4684 0.4684 0.6991 0.6991 0.7959 0.7959 0.8273 0.8273 0.8688 0.8688 1.0403 1.0403 1.3882 1.3882 1.5578 1.5578 1.5825 1.5825 1.8104 1.8104 1.9461 1.9461 2.0859 2.0859 2.5040 2.5040 2.5444 2.5444 2.7512 2.7512 2.7652 2.7652 3.0120 3.0120 3.0743 3.0743 3.1832 3.1832 3.4115 3.4115 3.6622 3.6622 3.7547 3.7547 4.0177 4.0177 4.2722 4.2722 4.4611 4.4611 4.8046 4.8046 4.8371 4.8371 4.8845 4.8845 5.0125 5.0125 5.0400 5.0400 7.4233 7.4233 8.1624 8.1624 8.6766 8.6766 8.7220 8.7220 8.9638 8.9638 9.0295 9.0295 9.3434 9.3434 9.4670 9.4670 9.6038 9.6038 9.6659 9.6659 10.2939 10.2939 10.4254 10.4254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.7747 ( 7506 PWs) bands (ev): -58.1065 -58.1065 -58.1065 -58.1065 -55.4616 -55.4616 -55.4616 -55.4616 -32.5767 -32.5767 -32.5765 -32.5765 -31.7695 -31.7695 -31.7683 -31.7683 -31.5284 -31.5284 -31.5109 -31.5109 -31.4814 -31.4814 -31.4647 -31.4647 -29.1062 -29.1062 -29.1058 -29.1058 -29.0304 -29.0304 -29.0284 -29.0284 -11.5597 -11.5597 -11.4012 -11.4012 -11.1954 -11.1954 -11.0844 -11.0844 -11.0142 -11.0142 -10.9652 -10.9652 -10.9377 -10.9377 -10.9274 -10.9274 -10.2574 -10.2574 -10.2507 -10.2507 0.4613 0.4613 0.7030 0.7030 0.7794 0.7794 0.8465 0.8465 0.8734 0.8734 1.0833 1.0833 1.5592 1.5592 1.5677 1.5677 1.6141 1.6141 1.7369 1.7369 1.7865 1.7865 2.1825 2.1825 2.2465 2.2465 2.4469 2.4469 2.6433 2.6433 2.6763 2.6763 2.9149 2.9149 2.9329 2.9329 3.0626 3.0626 3.2404 3.2404 3.4971 3.4971 3.6988 3.6988 3.9810 3.9810 4.2612 4.2612 4.4436 4.4436 4.7763 4.7763 4.9476 4.9476 4.9640 4.9640 5.1522 5.1522 5.1791 5.1791 7.4327 7.4327 8.1773 8.1773 8.7528 8.7528 8.7832 8.7832 9.0015 9.0015 9.0669 9.0669 9.3470 9.3470 9.4615 9.4615 9.6567 9.6567 9.7004 9.7004 10.3280 10.3280 10.4779 10.4779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 7496 PWs) bands (ev): -58.1067 -58.1067 -58.1067 -58.1067 -55.4617 -55.4617 -55.4617 -55.4617 -32.5725 -32.5725 -32.5725 -32.5725 -31.7663 -31.7663 -31.7663 -31.7663 -31.5194 -31.5194 -31.5194 -31.5194 -31.4718 -31.4718 -31.4718 -31.4718 -29.1003 -29.1003 -29.1003 -29.1003 -29.0308 -29.0308 -29.0308 -29.0308 -11.6615 -11.6615 -11.6615 -11.6615 -11.1442 -11.1442 -11.1442 -11.1442 -10.9568 -10.9568 -10.9568 -10.9568 -10.8718 -10.8718 -10.8718 -10.8718 -10.3767 -10.3767 -10.3767 -10.3767 0.4104 0.4104 0.4104 0.4104 0.7598 0.7598 0.7598 0.7598 0.9745 0.9745 0.9745 0.9745 1.2106 1.2106 1.2106 1.2106 1.8527 1.8527 1.8527 1.8527 2.2419 2.2419 2.2419 2.2419 3.0639 3.0639 3.0639 3.0639 3.2681 3.2681 3.2681 3.2681 3.6915 3.6915 3.6915 3.6915 3.7597 3.7597 3.7597 3.7597 3.9283 3.9283 3.9283 3.9283 4.2063 4.2063 4.2063 4.2063 4.3549 4.3549 4.3549 4.3549 4.3857 4.3857 4.3857 4.3857 4.8547 4.8547 4.8547 4.8547 7.8097 7.8097 7.8097 7.8097 8.3766 8.3766 8.3766 8.3766 8.8900 8.8900 8.8900 8.8900 9.1446 9.1446 9.1446 9.1446 9.3203 9.3203 9.3203 9.3203 9.9055 9.9055 9.9055 9.9055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9844 0.9844 0.9844 0.9844 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2582 ( 7492 PWs) bands (ev): -58.1066 -58.1066 -58.1066 -58.1066 -55.4617 -55.4617 -55.4617 -55.4617 -32.5735 -32.5735 -32.5735 -32.5735 -31.7670 -31.7670 -31.7670 -31.7670 -31.5194 -31.5194 -31.5194 -31.5194 -31.4722 -31.4722 -31.4721 -31.4721 -29.1017 -29.1017 -29.1017 -29.1017 -29.0305 -29.0305 -29.0305 -29.0305 -11.6179 -11.6179 -11.6169 -11.6169 -11.1417 -11.1417 -11.1410 -11.1410 -10.9668 -10.9668 -10.9595 -10.9595 -10.8907 -10.8907 -10.8856 -10.8856 -10.3493 -10.3493 -10.3488 -10.3488 0.4349 0.4349 0.4353 0.4353 0.7868 0.7868 0.7888 0.7888 0.9301 0.9301 0.9328 0.9328 1.2998 1.2998 1.3023 1.3023 1.8541 1.8541 1.8572 1.8572 2.1835 2.1835 2.1852 2.1852 2.8501 2.8501 2.8523 2.8523 3.0796 3.0796 3.0840 3.0840 3.4190 3.4190 3.4204 3.4204 3.6400 3.6400 3.6438 3.6438 3.8010 3.8010 3.8090 3.8090 4.2258 4.2258 4.2273 4.2273 4.4829 4.4829 4.4853 4.4853 4.6433 4.6433 4.6459 4.6459 4.8129 4.8129 4.8145 4.8145 7.8159 7.8159 7.8172 7.8172 8.4227 8.4227 8.4243 8.4243 8.9334 8.9334 8.9341 8.9341 9.2514 9.2514 9.2534 9.2534 9.5522 9.5522 9.5589 9.5589 9.9288 9.9288 9.9385 9.9385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9756 0.9756 0.9733 0.9733 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.5165 ( 7494 PWs) bands (ev): -58.1066 -58.1066 -58.1066 -58.1066 -55.4616 -55.4616 -55.4616 -55.4616 -32.5755 -32.5755 -32.5755 -32.5755 -31.7683 -31.7683 -31.7683 -31.7683 -31.5194 -31.5194 -31.5193 -31.5193 -31.4729 -31.4729 -31.4729 -31.4729 -29.1046 -29.1046 -29.1046 -29.1046 -29.0299 -29.0299 -29.0299 -29.0299 -11.5175 -11.5175 -11.5161 -11.5161 -11.1427 -11.1427 -11.1426 -11.1426 -10.9877 -10.9877 -10.9800 -10.9800 -10.9248 -10.9248 -10.9191 -10.9191 -10.2878 -10.2878 -10.2873 -10.2873 0.4868 0.4868 0.4870 0.4870 0.7979 0.7979 0.7994 0.7994 0.8947 0.8947 0.8968 0.8968 1.4898 1.4898 1.4927 1.4927 1.8427 1.8427 1.8459 1.8459 2.0649 2.0649 2.0671 2.0671 2.3834 2.3834 2.3874 2.3874 2.8039 2.8039 2.8097 2.8097 3.1221 3.1221 3.1221 3.1221 3.4243 3.4243 3.4246 3.4246 3.6883 3.6883 3.6947 3.6947 4.2457 4.2457 4.2481 4.2481 4.5886 4.5886 4.5891 4.5891 4.6835 4.6835 4.6838 4.6838 5.0282 5.0282 5.0285 5.0285 7.8312 7.8312 7.8318 7.8318 8.5663 8.5663 8.5672 8.5672 9.0165 9.0165 9.0170 9.0170 9.2824 9.2824 9.2843 9.2843 9.8693 9.8693 9.8839 9.8839 9.9908 9.9908 10.0061 10.0061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9286 0.9286 0.9255 0.9255 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.7747 ( 7516 PWs) bands (ev): -58.1065 -58.1065 -58.1065 -58.1065 -55.4617 -55.4617 -55.4617 -55.4617 -32.5765 -32.5765 -32.5765 -32.5765 -31.7690 -31.7690 -31.7690 -31.7690 -31.5193 -31.5193 -31.5193 -31.5193 -31.4733 -31.4733 -31.4733 -31.4733 -29.1060 -29.1060 -29.1060 -29.1060 -29.0296 -29.0296 -29.0296 -29.0296 -11.4555 -11.4555 -11.4555 -11.4555 -11.1504 -11.1504 -11.1504 -11.1504 -11.0025 -11.0025 -11.0025 -11.0025 -10.9361 -10.9361 -10.9361 -10.9361 -10.2539 -10.2539 -10.2539 -10.2539 0.5143 0.5143 0.5143 0.5143 0.7615 0.7615 0.7615 0.7615 0.9179 0.9179 0.9179 0.9179 1.6348 1.6348 1.6348 1.6348 1.7617 1.7617 1.7617 1.7617 1.9572 1.9572 1.9572 1.9572 2.2499 2.2499 2.2499 2.2499 2.7353 2.7353 2.7353 2.7353 2.9872 2.9872 2.9872 2.9872 3.3245 3.3245 3.3245 3.3245 3.6248 3.6248 3.6248 3.6248 4.2570 4.2570 4.2570 4.2570 4.6097 4.6097 4.6097 4.6097 4.6321 4.6321 4.6321 4.6321 5.1731 5.1731 5.1731 5.1731 7.8397 7.8397 7.8397 7.8397 8.6602 8.6602 8.6602 8.6602 9.0590 9.0590 9.0590 9.0590 9.2942 9.2942 9.2942 9.2942 9.9042 9.9042 9.9042 9.9042 10.0461 10.0461 10.0461 10.0461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8747 0.8747 0.8747 0.8747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 7472 PWs) bands (ev): -58.1067 -58.1067 -58.1066 -58.1066 -55.4616 -55.4616 -55.4616 -55.4616 -32.5725 -32.5725 -32.5724 -32.5724 -31.7669 -31.7669 -31.7657 -31.7657 -31.5261 -31.5261 -31.5100 -31.5100 -31.4812 -31.4812 -31.4651 -31.4651 -29.1006 -29.1006 -29.1000 -29.1000 -29.0314 -29.0314 -29.0301 -29.0301 -11.7749 -11.7749 -11.4315 -11.4315 -11.3435 -11.3435 -11.0837 -11.0837 -10.9743 -10.9743 -10.9237 -10.9237 -10.8845 -10.8845 -10.8526 -10.8526 -10.3800 -10.3800 -10.3735 -10.3735 0.3545 0.3545 0.4661 0.4661 0.6579 0.6579 0.7798 0.7798 0.9361 0.9361 1.1421 1.1421 1.2252 1.2252 1.3368 1.3368 1.5232 1.5232 1.9288 1.9288 2.2906 2.2906 2.3342 2.3342 2.9277 2.9277 3.0733 3.0733 3.2954 3.2954 3.4129 3.4129 3.5310 3.5310 3.5486 3.5486 3.6222 3.6222 3.8371 3.8371 3.9701 3.9701 3.9935 3.9935 4.1350 4.1350 4.3238 4.3238 4.3330 4.3330 4.3787 4.3787 4.5173 4.5173 4.5419 4.5419 4.5779 4.5779 4.9652 4.9652 7.5616 7.5616 8.0512 8.0512 8.2639 8.2639 8.4397 8.4397 8.7840 8.7840 8.8602 8.8602 9.0672 9.0672 9.2524 9.2524 9.4064 9.4064 9.5208 9.5208 9.7943 9.7943 9.9908 9.9908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2582 ( 7504 PWs) bands (ev): -58.1066 -58.1066 -58.1066 -58.1066 -55.4617 -55.4617 -55.4617 -55.4617 -32.5736 -32.5736 -32.5734 -32.5734 -31.7676 -31.7676 -31.7664 -31.7664 -31.5260 -31.5260 -31.5100 -31.5100 -31.4816 -31.4816 -31.4655 -31.4655 -29.1020 -29.1020 -29.1014 -29.1014 -29.0312 -29.0312 -29.0299 -29.0299 -11.7242 -11.7242 -11.3915 -11.3915 -11.3372 -11.3372 -11.0825 -11.0825 -10.9827 -10.9827 -10.9320 -10.9320 -10.8955 -10.8955 -10.8748 -10.8748 -10.3543 -10.3543 -10.3436 -10.3436 0.3714 0.3714 0.4982 0.4982 0.6742 0.6742 0.7636 0.7636 0.9804 0.9804 1.1507 1.1507 1.2260 1.2260 1.4300 1.4300 1.5105 1.5105 1.9652 1.9652 2.1859 2.1859 2.3258 2.3258 2.8046 2.8046 2.9164 2.9164 3.0062 3.0062 3.1263 3.1263 3.2087 3.2087 3.2894 3.2894 3.5245 3.5245 3.6896 3.6896 3.9493 3.9493 4.0746 4.0746 4.1547 4.1547 4.3211 4.3211 4.4602 4.4602 4.5291 4.5291 4.5827 4.5827 4.6417 4.6417 4.6669 4.6669 4.9279 4.9279 7.5682 7.5682 8.0617 8.0617 8.3821 8.3821 8.4787 8.4787 8.8230 8.8230 8.8668 8.8668 9.2462 9.2462 9.2972 9.2972 9.5379 9.5379 9.7276 9.7276 9.9536 9.9536 10.1106 10.1106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.5165 ( 7526 PWs) bands (ev): -58.1066 -58.1066 -58.1066 -58.1066 -55.4618 -55.4618 -55.4617 -55.4617 -32.5756 -32.5756 -32.5754 -32.5754 -31.7690 -31.7690 -31.7677 -31.7677 -31.5259 -31.5259 -31.5099 -31.5099 -31.4825 -31.4825 -31.4662 -31.4662 -29.1049 -29.1049 -29.1043 -29.1043 -29.0306 -29.0306 -29.0293 -29.0293 -11.6022 -11.6022 -11.3460 -11.3460 -11.2893 -11.2893 -11.0827 -11.0827 -11.0156 -11.0156 -10.9515 -10.9515 -10.9277 -10.9277 -10.9153 -10.9153 -10.2940 -10.2940 -10.2814 -10.2814 0.4008 0.4008 0.5620 0.5620 0.7065 0.7065 0.7340 0.7340 0.9513 0.9513 1.1999 1.1999 1.3293 1.3293 1.5326 1.5326 1.5992 1.5992 1.9922 1.9922 2.0732 2.0732 2.1652 2.1652 2.3975 2.3975 2.5254 2.5254 2.5780 2.5780 2.7841 2.7841 2.9387 2.9387 3.1254 3.1254 3.3504 3.3504 3.5553 3.5553 3.6756 3.6756 3.9366 3.9366 4.1349 4.1349 4.2180 4.2180 4.4768 4.4768 4.6997 4.6997 4.7690 4.7690 4.8675 4.8675 4.8928 4.8928 4.9808 4.9808 7.5779 7.5779 8.0948 8.0948 8.5689 8.5689 8.5856 8.5856 8.9054 8.9054 8.9222 8.9222 9.2630 9.2630 9.4450 9.4450 9.6293 9.6293 9.9027 9.9027 10.2444 10.2444 10.2938 10.2938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.7747 ( 7516 PWs) bands (ev): -58.1065 -58.1065 -58.1065 -58.1065 -55.4619 -55.4619 -55.4614 -55.4614 -32.5766 -32.5766 -32.5764 -32.5764 -31.7697 -31.7697 -31.7683 -31.7683 -31.5259 -31.5259 -31.5099 -31.5099 -31.4828 -31.4828 -31.4666 -31.4666 -29.1063 -29.1063 -29.1057 -29.1057 -29.0304 -29.0304 -29.0289 -29.0289 -11.5130 -11.5130 -11.3756 -11.3756 -11.2118 -11.2118 -11.0917 -11.0917 -11.0507 -11.0507 -10.9761 -10.9761 -10.9426 -10.9426 -10.9269 -10.9269 -10.2568 -10.2568 -10.2516 -10.2516 0.4105 0.4105 0.5939 0.5939 0.7137 0.7137 0.7274 0.7274 0.9105 0.9105 1.2288 1.2288 1.3983 1.3983 1.5844 1.5844 1.6550 1.6550 1.8543 1.8543 2.0506 2.0506 2.1285 2.1285 2.2849 2.2849 2.3126 2.3126 2.4381 2.4381 2.6180 2.6180 2.8949 2.8949 3.0711 3.0711 3.3438 3.3438 3.3844 3.3844 3.6605 3.6605 3.7238 3.7238 4.1359 4.1359 4.1877 4.1877 4.4413 4.4413 4.6612 4.6612 4.8798 4.8798 4.9601 4.9601 5.0015 5.0015 5.0605 5.0605 7.5832 7.5832 8.1097 8.1097 8.6447 8.6447 8.6744 8.6744 8.9465 8.9465 8.9728 8.9728 9.2806 9.2806 9.4487 9.4487 9.6879 9.6879 9.8869 9.8869 10.2839 10.2839 10.3291 10.3291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 7508 PWs) bands (ev): -58.1067 -58.1067 -58.1066 -58.1066 -55.4618 -55.4618 -55.4618 -55.4618 -32.5725 -32.5725 -32.5724 -32.5724 -31.7667 -31.7667 -31.7660 -31.7660 -31.5203 -31.5203 -31.5133 -31.5133 -31.4784 -31.4784 -31.4703 -31.4703 -29.1005 -29.1005 -29.1001 -29.1001 -29.0311 -29.0311 -29.0311 -29.0311 -11.5990 -11.5990 -11.5934 -11.5934 -11.2452 -11.2452 -11.2237 -11.2237 -10.9578 -10.9578 -10.9339 -10.9339 -10.8671 -10.8671 -10.8534 -10.8534 -10.3787 -10.3787 -10.3764 -10.3764 0.2881 0.2881 0.3269 0.3269 0.6767 0.6767 0.7043 0.7043 1.0020 1.0020 1.0388 1.0388 1.3375 1.3375 1.4079 1.4079 1.7109 1.7109 1.7918 1.7918 2.4907 2.4907 2.5124 2.5124 2.8009 2.8009 2.9598 2.9598 3.2942 3.2942 3.3731 3.3731 3.4843 3.4843 3.5241 3.5241 3.8005 3.8005 3.8568 3.8568 3.9548 3.9548 4.0144 4.0144 4.2236 4.2236 4.2366 4.2366 4.3258 4.3258 4.3339 4.3339 4.4969 4.4969 4.5120 4.5120 4.7840 4.7840 4.8233 4.8233 7.8227 7.8227 7.8964 7.8964 8.1634 8.1634 8.2208 8.2208 8.8373 8.8373 8.8478 8.8478 9.1613 9.1613 9.2149 9.2149 9.3053 9.3053 9.3894 9.3894 9.8501 9.8501 9.8845 9.8845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9603 0.9603 0.0972 0.0972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2582 ( 7494 PWs) bands (ev): -58.1066 -58.1066 -58.1066 -58.1066 -55.4617 -55.4617 -55.4617 -55.4617 -32.5735 -32.5735 -32.5734 -32.5734 -31.7674 -31.7674 -31.7666 -31.7666 -31.5204 -31.5204 -31.5132 -31.5132 -31.4787 -31.4787 -31.4705 -31.4705 -29.1019 -29.1019 -29.1015 -29.1015 -29.0308 -29.0308 -29.0307 -29.0307 -11.5589 -11.5589 -11.5513 -11.5513 -11.2330 -11.2330 -11.2120 -11.2120 -10.9693 -10.9693 -10.9407 -10.9407 -10.8848 -10.8848 -10.8748 -10.8748 -10.3505 -10.3505 -10.3487 -10.3487 0.3138 0.3138 0.3550 0.3550 0.6883 0.6883 0.7115 0.7115 1.0183 1.0183 1.0922 1.0922 1.2916 1.2916 1.4371 1.4371 1.6648 1.6648 1.9210 1.9210 2.3734 2.3734 2.4860 2.4860 2.7037 2.7037 2.8739 2.8739 2.9589 2.9589 3.0532 3.0532 3.1871 3.1871 3.2457 3.2457 3.7435 3.7435 3.7681 3.7681 3.9933 3.9933 4.0200 4.0200 4.2010 4.2010 4.2869 4.2869 4.4292 4.4292 4.5040 4.5040 4.5671 4.5671 4.6188 4.6188 4.7496 4.7496 4.8269 4.8269 7.8394 7.8394 7.8991 7.8991 8.2538 8.2538 8.3050 8.3050 8.8340 8.8340 8.8503 8.8503 9.1787 9.1787 9.2822 9.2822 9.5257 9.5257 9.7056 9.7056 9.9195 9.9195 10.0360 10.0360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8770 0.8770 0.0811 0.0811 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.5165 ( 7530 PWs) bands (ev): -58.1066 -58.1066 -58.1066 -58.1066 -55.4618 -55.4618 -55.4617 -55.4617 -32.5755 -32.5755 -32.5754 -32.5754 -31.7688 -31.7688 -31.7680 -31.7680 -31.5206 -31.5206 -31.5132 -31.5132 -31.4795 -31.4795 -31.4711 -31.4711 -29.1048 -29.1048 -29.1044 -29.1044 -29.0302 -29.0302 -29.0302 -29.0302 -11.4700 -11.4700 -11.4563 -11.4563 -11.2053 -11.2053 -11.1860 -11.1860 -11.0103 -11.0103 -10.9667 -10.9667 -10.9250 -10.9250 -10.9141 -10.9141 -10.2885 -10.2885 -10.2876 -10.2876 0.3695 0.3695 0.4109 0.4109 0.7058 0.7058 0.7168 0.7168 0.9982 0.9982 1.0916 1.0916 1.3687 1.3687 1.4906 1.4906 1.7509 1.7509 1.9834 1.9834 2.2041 2.2041 2.2546 2.2546 2.3837 2.3837 2.4432 2.4432 2.5408 2.5408 2.8524 2.8524 2.9082 2.9082 3.0362 3.0362 3.5648 3.5648 3.6177 3.6177 3.8611 3.8611 3.9910 3.9910 4.2220 4.2220 4.3102 4.3102 4.4775 4.4775 4.5339 4.5339 4.6281 4.6281 4.6772 4.6772 4.9047 4.9047 4.9433 4.9433 7.8623 7.8623 7.8967 7.8967 8.4497 8.4497 8.4734 8.4734 8.9002 8.9002 8.9242 8.9242 9.2067 9.2067 9.2839 9.2839 9.7569 9.7569 9.9205 9.9205 10.1277 10.1277 10.1636 10.1636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5685 0.5685 0.0957 0.0957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.7747 ( 7520 PWs) bands (ev): -58.1065 -58.1065 -58.1065 -58.1065 -55.4617 -55.4617 -55.4616 -55.4616 -32.5765 -32.5765 -32.5765 -32.5765 -31.7695 -31.7695 -31.7687 -31.7687 -31.5207 -31.5207 -31.5132 -31.5132 -31.4798 -31.4798 -31.4713 -31.4713 -29.1062 -29.1062 -29.1058 -29.1058 -29.0299 -29.0299 -29.0299 -29.0299 -11.4196 -11.4196 -11.4000 -11.4000 -11.1844 -11.1844 -11.1631 -11.1631 -11.0547 -11.0547 -11.0013 -11.0013 -10.9401 -10.9401 -10.9281 -10.9281 -10.2546 -10.2546 -10.2543 -10.2543 0.4002 0.4002 0.4380 0.4380 0.6994 0.6994 0.7227 0.7227 0.9659 0.9659 1.0645 1.0645 1.4683 1.4683 1.5318 1.5318 1.8321 1.8321 1.8506 1.8506 2.0127 2.0127 2.1094 2.1094 2.3310 2.3310 2.3674 2.3674 2.4225 2.4225 2.6772 2.6772 2.8574 2.8574 3.0420 3.0420 3.4608 3.4608 3.5396 3.5396 3.8043 3.8043 3.9544 3.9544 4.2686 4.2686 4.2828 4.2828 4.4342 4.4342 4.4889 4.4889 4.6147 4.6147 4.6965 4.6965 5.0005 5.0005 5.0321 5.0321 7.8702 7.8702 7.8960 7.8960 8.5570 8.5570 8.5717 8.5717 8.9558 8.9558 8.9820 8.9820 9.2203 9.2203 9.2834 9.2834 9.8206 9.8206 9.9683 9.9683 10.1254 10.1254 10.1636 10.1636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4252 0.4252 0.0998 0.0998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 7504 PWs) bands (ev): -58.1066 -58.1066 -58.1066 -58.1066 -55.4618 -55.4618 -55.4618 -55.4618 -32.5724 -32.5724 -32.5724 -32.5724 -31.7664 -31.7664 -31.7664 -31.7664 -31.5145 -31.5145 -31.5145 -31.5145 -31.4765 -31.4765 -31.4765 -31.4765 -29.1003 -29.1003 -29.1003 -29.1003 -29.0313 -29.0313 -29.0313 -29.0313 -11.4637 -11.4637 -11.4637 -11.4637 -11.3854 -11.3854 -11.3854 -11.3854 -10.9399 -10.9399 -10.9399 -10.9399 -10.8502 -10.8502 -10.8502 -10.8502 -10.3784 -10.3784 -10.3784 -10.3784 0.2176 0.2176 0.2176 0.2176 0.6857 0.6857 0.6857 0.6857 0.9884 0.9884 0.9884 0.9884 1.5148 1.5148 1.5148 1.5148 1.7558 1.7558 1.7558 1.7558 2.6511 2.6511 2.6511 2.6511 2.7351 2.7351 2.7351 2.7351 3.2704 3.2704 3.2704 3.2704 3.5912 3.5912 3.5912 3.5912 3.8545 3.8545 3.8545 3.8545 3.9585 3.9585 3.9585 3.9585 4.2440 4.2440 4.2440 4.2440 4.3005 4.3005 4.3005 4.3005 4.6320 4.6320 4.6320 4.6320 4.7261 4.7261 4.7261 4.7261 7.9379 7.9379 7.9379 7.9379 7.9937 7.9937 7.9937 7.9937 8.8288 8.8288 8.8288 8.8288 9.2426 9.2426 9.2426 9.2426 9.4588 9.4588 9.4588 9.4588 9.5162 9.5162 9.5162 9.5162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0051 0.0051 0.0051 0.0051 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2582 ( 7492 PWs) bands (ev): -58.1066 -58.1066 -58.1066 -58.1066 -55.4617 -55.4617 -55.4617 -55.4617 -32.5734 -32.5734 -32.5734 -32.5734 -31.7671 -31.7671 -31.7671 -31.7671 -31.5147 -31.5147 -31.5147 -31.5147 -31.4767 -31.4767 -31.4767 -31.4767 -29.1017 -29.1017 -29.1017 -29.1017 -29.0310 -29.0310 -29.0310 -29.0310 -11.4229 -11.4229 -11.4213 -11.4213 -11.3719 -11.3719 -11.3680 -11.3680 -10.9543 -10.9543 -10.9457 -10.9457 -10.8726 -10.8726 -10.8725 -10.8725 -10.3507 -10.3507 -10.3498 -10.3498 0.2455 0.2455 0.2459 0.2459 0.7000 0.7000 0.7010 0.7010 1.0007 1.0007 1.0629 1.0629 1.3700 1.3700 1.4768 1.4768 1.7128 1.7128 2.0239 2.0239 2.5917 2.5917 2.6019 2.6019 2.6145 2.6145 2.6899 2.6899 2.9118 2.9118 2.9154 2.9154 3.1338 3.1338 3.3030 3.3030 3.8391 3.8391 3.9301 3.9301 4.1136 4.1136 4.2113 4.2113 4.2186 4.2186 4.2717 4.2717 4.2761 4.2761 4.2944 4.2944 4.6159 4.6159 4.6934 4.6934 4.6956 4.6956 4.7776 4.7776 7.9499 7.9499 7.9501 7.9501 8.1022 8.1022 8.1095 8.1095 8.7952 8.7952 8.7982 8.7982 9.2736 9.2736 9.2740 9.2740 9.5150 9.5150 9.6282 9.6282 9.7909 9.7909 9.7925 9.7925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0021 0.0021 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.5165 ( 7476 PWs) bands (ev): -58.1066 -58.1066 -58.1066 -58.1066 -55.4615 -55.4615 -55.4615 -55.4615 -32.5754 -32.5754 -32.5754 -32.5754 -31.7685 -31.7685 -31.7685 -31.7685 -31.5150 -31.5150 -31.5149 -31.5149 -31.4770 -31.4770 -31.4770 -31.4770 -29.1045 -29.1045 -29.1045 -29.1045 -29.0304 -29.0304 -29.0304 -29.0304 -11.3536 -11.3536 -11.3451 -11.3451 -11.3125 -11.3125 -11.3106 -11.3106 -10.9957 -10.9957 -10.9881 -10.9881 -10.9168 -10.9168 -10.9146 -10.9146 -10.2891 -10.2891 -10.2881 -10.2881 0.3058 0.3058 0.3060 0.3060 0.7295 0.7295 0.7306 0.7306 0.9844 0.9844 1.0711 1.0711 1.3447 1.3447 1.4305 1.4305 1.8836 1.8836 2.1609 2.1609 2.1647 2.1647 2.2279 2.2279 2.4782 2.4782 2.5399 2.5399 2.6466 2.6466 2.6472 2.6472 2.7042 2.7042 2.9498 2.9498 3.9120 3.9120 4.0094 4.0094 4.0741 4.0741 4.0901 4.0901 4.1296 4.1296 4.2710 4.2710 4.3120 4.3120 4.3130 4.3130 4.6321 4.6321 4.7488 4.7488 4.7769 4.7769 4.7809 4.7809 7.9433 7.9433 7.9437 7.9437 8.3352 8.3352 8.3363 8.3363 8.8442 8.8442 8.8509 8.8509 9.2697 9.2697 9.2701 9.2701 9.6482 9.6482 9.7497 9.7497 10.2416 10.2416 10.2511 10.2511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0034 0.0034 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.7747 ( 7488 PWs) bands (ev): -58.1065 -58.1065 -58.1065 -58.1065 -55.4615 -55.4615 -55.4615 -55.4615 -32.5765 -32.5765 -32.5765 -32.5765 -31.7692 -31.7692 -31.7692 -31.7692 -31.5151 -31.5151 -31.5151 -31.5151 -31.4772 -31.4772 -31.4772 -31.4772 -29.1059 -29.1059 -29.1059 -29.1059 -29.0301 -29.0301 -29.0301 -29.0301 -11.3356 -11.3356 -11.3356 -11.3356 -11.2340 -11.2340 -11.2340 -11.2340 -11.0462 -11.0462 -11.0462 -11.0462 -10.9310 -10.9310 -10.9310 -10.9310 -10.2551 -10.2551 -10.2551 -10.2551 0.3383 0.3383 0.3383 0.3383 0.7445 0.7445 0.7445 0.7445 0.9735 0.9735 0.9735 0.9735 1.4456 1.4456 1.4456 1.4456 1.8865 1.8865 1.8865 1.8865 2.1060 2.1060 2.1060 2.1060 2.4406 2.4406 2.4406 2.4406 2.6102 2.6102 2.6102 2.6102 2.7126 2.7126 2.7126 2.7126 4.0195 4.0195 4.0195 4.0195 4.0484 4.0484 4.0484 4.0484 4.0968 4.0968 4.0968 4.0968 4.3315 4.3315 4.3315 4.3315 4.6596 4.6596 4.6596 4.6596 4.8123 4.8123 4.8123 4.8123 7.9365 7.9365 7.9365 7.9365 8.4568 8.4568 8.4568 8.4568 8.9122 8.9122 8.9122 8.9122 9.2656 9.2656 9.2656 9.2656 9.7631 9.7631 9.7631 9.7631 10.2647 10.2647 10.2647 10.2647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0056 0.0056 0.0056 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.8661 ev ! total energy = -894.99958554 Ry Harris-Foulkes estimate = -894.99958555 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -444.46551302 Ry hartree contribution = 266.82753644 Ry xc contribution = -153.24885308 Ry ewald contribution = -564.11224855 Ry smearing contrib. (-TS) = -0.00050733 Ry convergence has been achieved in 20 iterations Writing output data file VMoO5.save init_run : 5.30s CPU 5.60s WALL ( 1 calls) electrons : 312.64s CPU 321.85s WALL ( 1 calls) Called by init_run: wfcinit : 4.33s CPU 4.41s WALL ( 1 calls) potinit : 0.14s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 266.34s CPU 268.94s WALL ( 20 calls) sum_band : 40.50s CPU 43.59s WALL ( 20 calls) v_of_rho : 0.36s CPU 0.36s WALL ( 21 calls) v_h : 0.03s CPU 0.03s WALL ( 21 calls) v_xc : 0.33s CPU 0.33s WALL ( 21 calls) newd : 5.21s CPU 8.88s WALL ( 21 calls) mix_rho : 0.23s CPU 0.24s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.51s CPU 0.53s WALL ( 984 calls) cegterg : 259.94s CPU 262.29s WALL ( 480 calls) Called by sum_band: sum_band:bec : 3.00s CPU 3.01s WALL ( 480 calls) addusdens : 4.44s CPU 7.26s WALL ( 20 calls) Called by *egterg: h_psi : 154.55s CPU 156.19s WALL ( 2123 calls) s_psi : 11.43s CPU 11.40s WALL ( 2123 calls) g_psi : 0.35s CPU 0.29s WALL ( 1619 calls) cdiaghg : 66.97s CPU 67.71s WALL ( 2099 calls) cegterg:over : 10.48s CPU 10.60s WALL ( 1619 calls) cegterg:upda : 8.85s CPU 8.95s WALL ( 1619 calls) cegterg:last : 3.29s CPU 3.21s WALL ( 480 calls) cdiaghg:chol : 4.31s CPU 4.27s WALL ( 2099 calls) cdiaghg:inve : 3.33s CPU 3.34s WALL ( 2099 calls) cdiaghg:para : 5.64s CPU 5.85s WALL ( 4198 calls) Called by h_psi: h_psi:vloc : 130.52s CPU 132.13s WALL ( 2123 calls) h_psi:vnl : 23.48s CPU 23.55s WALL ( 2123 calls) add_vuspsi : 11.65s CPU 11.80s WALL ( 2123 calls) General routines calbec : 16.17s CPU 16.12s WALL ( 2603 calls) fft : 0.85s CPU 0.87s WALL ( 635 calls) ffts : 0.05s CPU 0.05s WALL ( 164 calls) fftw : 140.72s CPU 142.13s WALL ( 830536 calls) interpolate : 0.23s CPU 0.24s WALL ( 164 calls) Parallel routines fft_scatter : 45.89s CPU 46.92s WALL ( 831335 calls) PWSCF : 5m23.94s CPU 5m35.66s WALL This run was terminated on: 20:59:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=