Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:43:21 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 98 30 9 4294 740 121 Max 100 31 10 4297 765 126 Sum 3545 1101 333 154617 27049 4433 bravais-lattice index = 14 lattice parameter (alat) = 8.3433 a.u. unit-cell volume = 566.5686 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 639.0000 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)= 8.343329 celldm(2)= 1.000000 celldm(3)= 0.975516 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 0.975516 ) 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 1.025099 ) 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 Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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) Cd 12.00 112.41100 Cd( 1.00) 16 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1708498), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3416996), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5125493), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.1666667 0.1708498), wk = 0.0370370 k( 7) = ( 0.0000000 0.1666667 0.3416996), wk = 0.0370370 k( 8) = ( 0.0000000 0.1666667 -0.5125493), wk = 0.0185185 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 0.1708498), wk = 0.0370370 k( 11) = ( 0.0000000 0.3333333 0.3416996), wk = 0.0370370 k( 12) = ( 0.0000000 0.3333333 -0.5125493), wk = 0.0185185 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 14) = ( 0.0000000 -0.5000000 0.1708498), wk = 0.0185185 k( 15) = ( 0.0000000 -0.5000000 0.3416996), wk = 0.0185185 k( 16) = ( 0.0000000 -0.5000000 -0.5125493), wk = 0.0092593 k( 17) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.1666667 0.1708498), wk = 0.0370370 k( 19) = ( 0.1666667 0.1666667 0.3416996), wk = 0.0370370 k( 20) = ( 0.1666667 0.1666667 -0.5125493), wk = 0.0185185 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 22) = ( 0.1666667 0.3333333 0.1708498), wk = 0.0740741 k( 23) = ( 0.1666667 0.3333333 0.3416996), wk = 0.0740741 k( 24) = ( 0.1666667 0.3333333 -0.5125493), wk = 0.0370370 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 26) = ( 0.1666667 -0.5000000 0.1708498), wk = 0.0370370 k( 27) = ( 0.1666667 -0.5000000 0.3416996), wk = 0.0370370 k( 28) = ( 0.1666667 -0.5000000 -0.5125493), wk = 0.0185185 k( 29) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 0.3333333 0.1708498), wk = 0.0370370 k( 31) = ( 0.3333333 0.3333333 0.3416996), wk = 0.0370370 k( 32) = ( 0.3333333 0.3333333 -0.5125493), wk = 0.0185185 k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 34) = ( 0.3333333 -0.5000000 0.1708498), wk = 0.0370370 k( 35) = ( 0.3333333 -0.5000000 0.3416996), wk = 0.0370370 k( 36) = ( 0.3333333 -0.5000000 -0.5125493), wk = 0.0185185 k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 38) = ( -0.5000000 -0.5000000 0.1708498), wk = 0.0092593 k( 39) = ( -0.5000000 -0.5000000 0.3416996), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 -0.5125493), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0370370 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0185185 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0370370 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0185185 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0185185 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0092593 k( 17) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 19) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0185185 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0370370 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0740741 k( 23) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 24) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0370370 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0370370 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0370370 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0185185 k( 29) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0370370 k( 31) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 32) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0185185 k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 34) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0370370 k( 35) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 36) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0185185 k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 38) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 39) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 154617 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 27049 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 192, 48) NL pseudopotentials 0.17 Mb ( 96, 118) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 4296) G-vector shells 0.01 Mb ( 1850) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.56 Mb ( 192, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.17 Mb ( 118, 2, 48) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 39.98624, renormalised to 40.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 32.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 4.1 total cpu time spent up to now is 12.6 secs total energy = -310.92299148 Ry Harris-Foulkes estimate = -310.94841720 Ry estimated scf accuracy < 0.04033996 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 4.3 total cpu time spent up to now is 18.2 secs total energy = -310.92324084 Ry Harris-Foulkes estimate = -310.94831178 Ry estimated scf accuracy < 0.05041843 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 4.0 total cpu time spent up to now is 22.3 secs total energy = -310.93501114 Ry Harris-Foulkes estimate = -310.93641066 Ry estimated scf accuracy < 0.00345957 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-06, avg # of iterations = 4.8 total cpu time spent up to now is 28.1 secs total energy = -310.93662991 Ry Harris-Foulkes estimate = -310.93695230 Ry estimated scf accuracy < 0.00079248 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-06, avg # of iterations = 2.9 total cpu time spent up to now is 31.5 secs total energy = -310.93667810 Ry Harris-Foulkes estimate = -310.93672313 Ry estimated scf accuracy < 0.00011647 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-07, avg # of iterations = 4.8 total cpu time spent up to now is 37.0 secs total energy = -310.93675009 Ry Harris-Foulkes estimate = -310.93675141 Ry estimated scf accuracy < 0.00000916 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-08, avg # of iterations = 2.5 total cpu time spent up to now is 40.4 secs total energy = -310.93674961 Ry Harris-Foulkes estimate = -310.93675092 Ry estimated scf accuracy < 0.00000391 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.77E-09, avg # of iterations = 3.6 total cpu time spent up to now is 44.2 secs total energy = -310.93674994 Ry Harris-Foulkes estimate = -310.93675007 Ry estimated scf accuracy < 0.00000081 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-09, avg # of iterations = 4.0 total cpu time spent up to now is 48.4 secs total energy = -310.93675000 Ry Harris-Foulkes estimate = -310.93675010 Ry estimated scf accuracy < 0.00000027 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-10, avg # of iterations = 2.8 total cpu time spent up to now is 52.3 secs total energy = -310.93675005 Ry Harris-Foulkes estimate = -310.93675005 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-11, avg # of iterations = 4.4 total cpu time spent up to now is 56.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3367 PWs) bands (ev): 1.6718 1.6718 1.7410 1.7410 1.7533 1.7533 1.7830 1.7830 1.9519 1.9519 1.9794 1.9794 2.6377 2.6377 2.6458 2.6458 2.8368 2.8368 2.9145 2.9145 3.0770 3.0770 3.0918 3.0918 3.3034 3.3034 3.3722 3.3722 3.5372 3.5372 3.5439 3.5439 10.1577 10.1577 10.3735 10.3735 11.1341 11.1341 11.1762 11.1762 11.5094 11.5094 12.8443 12.8443 12.9245 12.9245 12.9738 12.9738 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 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 0.1708 ( 3354 PWs) bands (ev): 1.7453 1.7453 1.7992 1.7992 1.8167 1.8167 1.8249 1.8249 2.0022 2.0022 2.0180 2.0180 2.6525 2.6525 2.6568 2.6568 2.8333 2.8333 3.0248 3.0248 3.0643 3.0643 3.1814 3.1814 3.2395 3.2395 3.3281 3.3281 3.4350 3.4350 3.5020 3.5020 9.0908 9.0908 10.2350 10.2350 10.9531 10.9531 11.0211 11.0211 11.9643 11.9643 12.8326 12.8326 13.1959 13.1959 13.2839 13.2839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9502 0.9502 0.1141 0.1141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3417 ( 3438 PWs) bands (ev): 1.8862 1.8862 1.9118 1.9118 1.9796 1.9796 1.9858 1.9858 2.0982 2.0982 2.1006 2.1006 2.6490 2.6490 2.7044 2.7044 2.8236 2.8236 2.9154 2.9154 2.9768 2.9768 2.9902 2.9902 3.1916 3.1916 3.2605 3.2605 3.4624 3.4624 4.0234 4.0234 7.1268 7.1268 10.4316 10.4316 10.6132 10.6132 10.6928 10.6928 12.5569 12.5569 12.7995 12.7995 14.0057 14.0057 14.1170 14.1170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5125 ( 3418 PWs) bands (ev): 1.9313 1.9313 2.0007 2.0007 2.1097 2.1097 2.1261 2.1261 2.1394 2.1394 2.1484 2.1484 2.5826 2.5826 2.7640 2.7640 2.7983 2.7983 2.8257 2.8257 2.8654 2.8654 2.9095 2.9095 3.0785 3.0785 3.2213 3.2213 3.4562 3.4562 5.2141 5.2141 5.5086 5.5086 10.4372 10.4372 10.5348 10.5348 10.5859 10.5859 12.7828 12.7828 12.9206 12.9206 13.5645 13.5645 14.7345 14.7346 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 3379 PWs) bands (ev): 1.7349 1.7349 1.7750 1.7750 1.8147 1.8147 1.8435 1.8435 1.9910 1.9910 2.0248 2.0248 2.6466 2.6466 2.6615 2.6615 2.8360 2.8360 3.0137 3.0137 3.0759 3.0759 3.1789 3.1789 3.2354 3.2354 3.3266 3.3266 3.4362 3.4362 3.5115 3.5115 8.8584 8.8584 10.3819 10.3819 10.9676 10.9676 11.2542 11.2542 11.7701 11.7701 12.9272 12.9272 13.1761 13.1761 13.3500 13.3500 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 0.8676 0.8676 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1708 ( 3388 PWs) bands (ev): 1.7875 1.7875 1.8275 1.8275 1.8672 1.8672 1.8889 1.8889 2.0337 2.0337 2.0657 2.0657 2.6378 2.6378 2.6874 2.6874 2.8278 2.8278 3.0170 3.0170 3.0320 3.0320 3.1329 3.1329 3.2856 3.2856 3.3724 3.3724 3.4380 3.4380 3.4770 3.4770 9.0086 9.0086 9.2685 9.2685 10.9319 10.9319 10.9859 10.9859 12.3552 12.3552 12.4657 12.4657 13.0514 13.0514 13.8933 13.8933 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 0.9891 0.9891 0.6314 0.6314 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3417 ( 3396 PWs) bands (ev): 1.9161 1.9161 1.9258 1.9258 2.0071 2.0071 2.0238 2.0238 2.1127 2.1127 2.1378 2.1378 2.6529 2.6529 2.7149 2.7149 2.8140 2.8140 2.8934 2.8934 2.9478 2.9478 2.9860 2.9860 3.1567 3.1567 3.2467 3.2467 3.3816 3.3816 4.2777 4.2777 7.3457 7.3457 9.4329 9.4329 10.6943 10.6943 10.7929 10.7929 12.1685 12.1685 12.7520 12.7520 13.3321 13.3321 14.5928 14.5928 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.5125 ( 3400 PWs) bands (ev): 1.9692 1.9692 2.0208 2.0208 2.0874 2.0874 2.1334 2.1334 2.1500 2.1500 2.1659 2.1659 2.6084 2.6084 2.7411 2.7411 2.7719 2.7719 2.8353 2.8353 2.8836 2.8836 2.9357 2.9357 3.0660 3.0660 3.1890 3.1890 3.3699 3.3699 5.3786 5.3786 5.8354 5.8354 9.7885 9.7885 10.3750 10.3750 10.6449 10.6449 12.1836 12.1836 12.9856 12.9856 13.7890 13.7890 14.1393 14.1393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 3397 PWs) bands (ev): 1.8300 1.8300 1.8783 1.8783 1.9809 1.9809 2.0032 2.0032 2.0848 2.0848 2.1148 2.1148 2.6340 2.6340 2.7168 2.7168 2.8378 2.8378 2.9085 2.9085 2.9981 2.9981 3.0048 3.0048 3.1927 3.1927 3.2649 3.2649 3.4771 3.4771 3.9736 3.9736 6.9553 6.9553 10.5381 10.5381 10.6425 10.6425 10.8510 10.8510 12.3420 12.3420 12.8970 12.8970 14.0200 14.0200 14.2286 14.2287 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1708 ( 3391 PWs) bands (ev): 1.8770 1.8770 1.9054 1.9054 2.0067 2.0067 2.0346 2.0346 2.1046 2.1046 2.1465 2.1465 2.6384 2.6384 2.7325 2.7325 2.8181 2.8181 2.8849 2.8849 2.9644 2.9644 2.9965 2.9965 3.1629 3.1629 3.2481 3.2481 3.3865 3.3865 4.2405 4.2405 7.1923 7.1923 9.6059 9.6059 10.7445 10.7445 10.8106 10.8106 12.1844 12.1844 12.5562 12.5562 13.4878 13.4878 14.7145 14.7146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3417 ( 3381 PWs) bands (ev): 1.9585 1.9585 1.9915 1.9915 2.0745 2.0745 2.1013 2.1013 2.1590 2.1590 2.1694 2.1694 2.6466 2.6466 2.7316 2.7316 2.8236 2.8236 2.8542 2.8542 2.9246 2.9246 2.9642 2.9642 3.0845 3.0845 3.1760 3.1760 3.2315 3.2315 4.9892 4.9892 7.6759 7.6759 8.1459 8.1459 10.1915 10.1915 11.0096 11.0096 11.5333 11.5333 12.8457 12.8457 13.0601 13.0601 14.3182 14.3182 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 0.2303 0.2303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.5125 ( 3394 PWs) bands (ev): 2.0365 2.0365 2.0484 2.0484 2.0641 2.0641 2.1433 2.1433 2.1657 2.1657 2.1888 2.1888 2.6871 2.6871 2.7373 2.7373 2.7933 2.7933 2.8567 2.8567 2.8677 2.8677 2.9725 2.9725 3.0318 3.0318 3.1112 3.1112 3.1857 3.1857 5.8352 5.8352 6.7157 6.7157 8.5882 8.5882 9.4399 9.4399 10.9595 10.9595 11.4729 11.4729 12.9658 12.9658 13.3042 13.3042 13.8824 13.8824 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 0.9226 0.9226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 3366 PWs) bands (ev): 1.8627 1.8627 1.9512 1.9512 2.0909 2.0909 2.1230 2.1230 2.1357 2.1357 2.1918 2.1918 2.5597 2.5597 2.7842 2.7842 2.8425 2.8425 2.8567 2.8567 2.8649 2.8649 2.9096 2.9096 3.0732 3.0732 3.2258 3.2258 3.4709 3.4709 5.0762 5.0762 5.4406 5.4406 10.4828 10.4828 10.6470 10.6470 10.6864 10.6864 12.6405 12.6405 12.8815 12.8815 13.7190 13.7190 14.7470 14.7474 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1708 ( 3366 PWs) bands (ev): 1.9078 1.9078 1.9871 1.9871 2.0844 2.0844 2.1368 2.1368 2.1448 2.1448 2.1898 2.1898 2.5863 2.5863 2.7464 2.7464 2.8026 2.8026 2.8711 2.8711 2.8812 2.8812 2.9424 2.9424 3.0672 3.0672 3.1906 3.1906 3.3748 3.3748 5.2572 5.2572 5.7821 5.7821 9.9181 9.9181 10.4671 10.4671 10.6698 10.6698 12.1939 12.1939 12.7286 12.7286 13.9778 13.9778 14.3064 14.3064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3417 ( 3376 PWs) bands (ev): 2.0103 2.0103 2.0437 2.0437 2.0572 2.0572 2.1462 2.1462 2.1716 2.1716 2.1917 2.1917 2.6704 2.6704 2.7346 2.7346 2.8116 2.8116 2.8542 2.8542 2.8937 2.8937 2.9880 2.9880 3.0248 3.0248 3.1101 3.1101 3.1765 3.1765 5.7675 5.7675 6.6996 6.6996 8.6161 8.6161 9.5225 9.5225 11.0176 11.0176 11.4179 11.4179 12.8928 12.8928 13.3241 13.3241 13.9007 13.9007 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 0.1431 0.1431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5125 ( 3396 PWs) bands (ev): 2.0325 2.0325 2.0380 2.0380 2.1152 2.1152 2.1514 2.1514 2.1741 2.1741 2.1852 2.1852 2.7742 2.7742 2.7990 2.7990 2.8103 2.8103 2.8429 2.8429 2.8899 2.8899 2.9166 2.9166 2.9600 2.9600 3.0875 3.0875 3.1043 3.1043 6.2244 6.2244 7.8397 7.8397 7.9026 7.9026 8.1719 8.1719 11.1293 11.1293 11.2082 11.2082 12.9480 12.9480 13.4317 13.4317 13.6335 13.6335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 3371 PWs) bands (ev): 1.7841 1.7841 1.8221 1.8221 1.8598 1.8598 1.8955 1.8955 2.0232 2.0232 2.0707 2.0707 2.6375 2.6375 2.6884 2.6884 2.8296 2.8296 3.0129 3.0129 3.0301 3.0301 3.1457 3.1457 3.2865 3.2865 3.3744 3.3744 3.4418 3.4418 3.4634 3.4634 8.9178 8.9178 9.1578 9.1578 10.9934 10.9934 11.2095 11.2095 12.3132 12.3132 12.4550 12.4550 13.0212 13.0212 14.0207 14.0207 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 0.4968 0.4968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1708 ( 3384 PWs) bands (ev): 1.7997 1.7997 1.8769 1.8769 1.9138 1.9138 1.9319 1.9319 2.0692 2.0692 2.0983 2.0983 2.6180 2.6180 2.7200 2.7200 2.8314 2.8314 2.9861 2.9861 3.0290 3.0290 3.0770 3.0770 3.2139 3.2139 3.3083 3.3083 3.4353 3.4353 3.7213 3.7213 9.0470 9.0470 9.2184 9.2184 9.7243 9.7243 11.5191 11.5191 11.5538 11.5538 13.2365 13.2365 13.3447 13.3447 13.6157 13.6157 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3417 ( 3382 PWs) bands (ev): 1.8868 1.8868 1.9795 1.9795 2.0009 2.0009 2.0658 2.0658 2.1264 2.1264 2.1461 2.1461 2.6512 2.6512 2.7314 2.7314 2.8080 2.8080 2.8938 2.8938 2.9364 2.9364 2.9749 2.9749 3.1140 3.1140 3.2020 3.2020 3.3836 3.3836 4.5245 4.5245 7.5750 7.5750 9.3816 9.3816 10.0187 10.0187 10.7631 10.7631 11.5732 11.5732 13.0261 13.0261 13.8179 13.8179 14.0893 14.0893 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.5125 ( 3404 PWs) bands (ev): 1.9588 1.9588 2.0396 2.0396 2.0819 2.0819 2.1172 2.1172 2.1418 2.1418 2.1668 2.1668 2.6263 2.6263 2.7328 2.7328 2.7555 2.7555 2.8539 2.8539 2.9042 2.9042 2.9529 2.9529 3.0659 3.0659 3.1530 3.1530 3.3492 3.3492 5.5647 5.5647 6.1427 6.1427 9.6730 9.6730 10.3281 10.3281 10.3877 10.3877 11.4787 11.4787 13.0549 13.0549 13.9389 13.9389 14.5385 14.5387 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 3385 PWs) bands (ev): 1.8793 1.8793 1.9107 1.9107 2.0029 2.0029 2.0396 2.0396 2.0938 2.0938 2.1489 2.1489 2.6391 2.6391 2.7278 2.7278 2.8280 2.8280 2.8880 2.8880 2.9613 2.9613 2.9995 2.9995 3.1595 3.1595 3.2423 3.2423 3.3873 3.3873 4.2279 4.2279 7.1821 7.1821 9.4230 9.4230 10.7336 10.7336 10.9687 10.9687 12.2601 12.2601 12.5717 12.5717 13.3744 13.3744 14.5945 14.5945 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 0.8582 0.8582 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1708 ( 3379 PWs) bands (ev): 1.8702 1.8702 1.9506 1.9506 2.0146 2.0146 2.0670 2.0670 2.1196 2.1196 2.1525 2.1525 2.6436 2.6436 2.7362 2.7362 2.8192 2.8192 2.8855 2.8855 2.9543 2.9543 2.9811 2.9811 3.1129 3.1129 3.2005 3.2005 3.3856 3.3856 4.4866 4.4866 7.4263 7.4263 9.4722 9.4722 10.0757 10.0757 10.8012 10.8012 11.5951 11.5951 12.8725 12.8725 13.8846 13.8846 14.1484 14.1484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3417 ( 3381 PWs) bands (ev): 1.9113 1.9113 2.0033 2.0033 2.0543 2.0543 2.0963 2.0963 2.1248 2.1248 2.1724 2.1724 2.6515 2.6515 2.7455 2.7455 2.8107 2.8107 2.8766 2.8766 2.9213 2.9213 2.9798 2.9798 3.0343 3.0343 3.1390 3.1390 3.3476 3.3476 5.2343 5.2343 7.9819 7.9819 8.2816 8.2816 10.1835 10.1835 10.3195 10.3195 11.1590 11.1590 13.1292 13.1292 13.2300 13.2300 13.8492 13.8492 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.5125 ( 3394 PWs) bands (ev): 1.9751 1.9751 2.0275 2.0275 2.0571 2.0571 2.0868 2.0868 2.1377 2.1377 2.1614 2.1614 2.6737 2.6737 2.7358 2.7358 2.7829 2.7829 2.8748 2.8748 2.9237 2.9237 2.9610 2.9610 3.0200 3.0200 3.1479 3.1479 3.2943 3.2943 6.0817 6.0817 6.9819 6.9819 8.7278 8.7278 9.6027 9.6027 10.6339 10.6339 10.9947 10.9947 12.9244 12.9244 13.1564 13.1564 13.5746 13.5746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4729 0.4729 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 3378 PWs) bands (ev): 1.9115 1.9115 1.9880 1.9880 2.0959 2.0959 2.1305 2.1305 2.1493 2.1493 2.1889 2.1889 2.5864 2.5864 2.7551 2.7551 2.8034 2.8034 2.8655 2.8655 2.8870 2.8870 2.9287 2.9287 3.0625 3.0625 3.1863 3.1863 3.3757 3.3757 5.2447 5.2447 5.7691 5.7691 9.7561 9.7561 10.4153 10.4153 10.8102 10.8102 12.2758 12.2758 12.7150 12.7150 13.7750 13.7750 14.1578 14.1578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1708 ( 3384 PWs) bands (ev): 1.9149 1.9149 2.0100 2.0100 2.0924 2.0924 2.1175 2.1175 2.1515 2.1515 2.1766 2.1766 2.6094 2.6094 2.7315 2.7315 2.7828 2.7828 2.8813 2.8813 2.9015 2.9015 2.9548 2.9548 3.0590 3.0590 3.1538 3.1538 3.3520 3.3520 5.4463 5.4463 6.0897 6.0897 9.7347 9.7347 10.3892 10.3892 10.4383 10.4383 11.4962 11.4962 12.8028 12.8028 13.9785 13.9785 14.6245 14.6245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.3417 ( 3390 PWs) bands (ev): 1.9589 1.9589 2.0146 2.0146 2.0623 2.0623 2.0843 2.0843 2.1479 2.1479 2.1660 2.1660 2.6628 2.6628 2.7326 2.7326 2.8081 2.8081 2.8749 2.8749 2.9215 2.9215 2.9613 2.9613 3.0172 3.0172 3.1462 3.1462 3.2962 3.2962 6.0132 6.0132 6.9641 6.9641 8.7737 8.7737 9.6709 9.6709 10.6462 10.6462 10.9542 10.9542 12.9231 12.9231 13.0230 13.0230 13.6900 13.6900 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 0.9463 0.9463 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.5125 ( 3360 PWs) bands (ev): 1.9993 1.9993 2.0109 2.0109 2.0427 2.0427 2.0561 2.0561 2.1331 2.1331 2.1721 2.1721 2.7157 2.7157 2.7316 2.7316 2.8166 2.8166 2.8425 2.8425 2.9275 2.9275 2.9489 2.9489 3.0346 3.0346 3.1882 3.1882 3.2281 3.2281 6.5431 6.5431 7.9770 7.9770 8.0229 8.0229 8.4901 8.4901 10.9173 10.9173 10.9705 10.9705 12.4853 12.4853 13.0417 13.0417 13.4771 13.4771 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 0.9962 0.9962 0.8414 0.8414 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 3381 PWs) bands (ev): 1.9763 1.9763 1.9914 1.9914 2.0663 2.0663 2.1178 2.1178 2.1315 2.1315 2.1810 2.1810 2.6508 2.6508 2.7232 2.7232 2.8310 2.8310 2.8661 2.8661 2.9252 2.9252 2.9583 2.9583 3.0820 3.0820 3.1635 3.1635 3.2261 3.2261 4.9384 4.9384 7.6255 7.6255 8.0011 8.0011 10.1413 10.1413 11.1575 11.1575 11.6212 11.6212 12.7897 12.7897 12.9899 12.9899 14.2558 14.2558 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1708 ( 3379 PWs) bands (ev): 1.9133 1.9133 2.0202 2.0202 2.0393 2.0393 2.1000 2.1000 2.1344 2.1344 2.1640 2.1640 2.6579 2.6579 2.7388 2.7388 2.8162 2.8162 2.8708 2.8708 2.9286 2.9286 2.9788 2.9788 3.0248 3.0248 3.1356 3.1356 3.3447 3.3447 5.1963 5.1963 7.9548 7.9548 8.1454 8.1454 10.2234 10.2234 10.3727 10.3727 11.2104 11.2104 13.0993 13.0993 13.2476 13.2476 13.7632 13.7632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3417 ( 3379 PWs) bands (ev): 1.8843 1.8843 1.9925 1.9925 1.9997 1.9997 2.0372 2.0372 2.1220 2.1220 2.1504 2.1504 2.6504 2.6504 2.7115 2.7115 2.8248 2.8248 2.8668 2.8668 2.9582 2.9582 2.9634 2.9634 3.0397 3.0397 3.2235 3.2235 3.4013 3.4013 5.9363 5.9363 8.5330 8.5330 8.6580 8.6580 9.0578 9.0578 10.4644 10.4644 10.4889 10.4889 12.1745 12.1745 13.5437 13.5437 13.6409 13.6409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.5125 ( 3372 PWs) bands (ev): 1.9151 1.9151 1.9373 1.9373 1.9947 1.9947 2.0060 2.0060 2.0942 2.0942 2.1359 2.1359 2.6773 2.6773 2.6881 2.6881 2.8079 2.8079 2.8839 2.8839 2.9266 2.9266 2.9598 2.9598 3.1075 3.1075 3.2947 3.2947 3.3789 3.3789 6.7567 6.7567 7.6907 7.6907 8.8725 8.8725 9.9915 9.9915 10.0242 10.0242 10.0970 10.0970 11.5400 11.5400 13.3159 13.3159 13.7253 13.7253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 3382 PWs) bands (ev): 2.0315 2.0315 2.0546 2.0546 2.0867 2.0867 2.1469 2.1469 2.1710 2.1710 2.1806 2.1806 2.6695 2.6695 2.7423 2.7423 2.7981 2.7981 2.8654 2.8654 2.8811 2.8811 2.9620 2.9620 3.0251 3.0251 3.0992 3.0992 3.1752 3.1752 5.7201 5.7201 6.6513 6.6513 8.4782 8.4782 9.4241 9.4241 11.1071 11.1071 11.5423 11.5423 12.8233 12.8233 13.1559 13.1559 13.9451 13.9451 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1708 ( 3378 PWs) bands (ev): 1.9665 1.9665 2.0262 2.0262 2.0843 2.0843 2.1075 2.1075 2.1378 2.1378 2.1456 2.1456 2.6611 2.6611 2.7354 2.7354 2.8003 2.8003 2.8730 2.8730 2.9122 2.9122 2.9591 2.9591 3.0175 3.0175 3.1403 3.1403 3.2914 3.2914 5.9808 5.9808 6.9266 6.9266 8.6513 8.6513 9.5949 9.5949 10.7373 10.7373 11.0413 11.0413 12.9262 12.9262 13.0820 13.0820 13.5269 13.5269 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 0.0283 0.0283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.3417 ( 3382 PWs) bands (ev): 1.9090 1.9090 1.9395 1.9395 1.9826 1.9826 2.0293 2.0293 2.1028 2.1028 2.1301 2.1301 2.6720 2.6720 2.6795 2.6795 2.8279 2.8279 2.8703 2.8703 2.9244 2.9244 2.9602 2.9602 3.1074 3.1074 3.2876 3.2876 3.3825 3.3825 6.6965 6.6965 7.6576 7.6576 8.9183 8.9183 9.9692 9.9692 10.0386 10.0386 10.0876 10.0876 11.6202 11.6202 13.1418 13.1418 13.7966 13.7966 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.5125 ( 3376 PWs) bands (ev): 1.8942 1.8942 1.9193 1.9193 1.9253 1.9253 1.9645 1.9645 2.0870 2.0870 2.1255 2.1255 2.6547 2.6547 2.6973 2.6973 2.8343 2.8343 2.8646 2.8646 2.9286 2.9286 2.9480 2.9480 3.1891 3.1891 3.3687 3.3687 3.3828 3.3828 7.4345 7.4345 8.3451 8.3451 8.3746 8.3746 9.2986 9.2986 10.3501 10.3501 10.3778 10.3778 10.5710 10.5710 13.2122 13.2122 13.4947 13.4947 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 3380 PWs) bands (ev): 2.0775 2.0775 2.0820 2.0820 2.1363 2.1363 2.1428 2.1428 2.1539 2.1539 2.1784 2.1784 2.7837 2.7837 2.7964 2.7964 2.7997 2.7997 2.8212 2.8212 2.9012 2.9012 2.9185 2.9185 2.9193 2.9193 3.0823 3.0823 3.0945 3.0945 6.1427 6.1427 7.7326 7.7326 7.7376 7.7376 8.1837 8.1837 11.2540 11.2540 11.2765 11.2765 12.8287 12.8287 13.2122 13.2122 13.7484 13.7484 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 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 0.1708 ( 3388 PWs) bands (ev): 2.0220 2.0220 2.0337 2.0337 2.0556 2.0556 2.0847 2.0847 2.1193 2.1193 2.1518 2.1518 2.7038 2.7038 2.7257 2.7257 2.8190 2.8190 2.8309 2.8309 2.9244 2.9244 2.9493 2.9493 3.0273 3.0273 3.1829 3.1829 3.2169 3.2169 6.4809 6.4809 7.8722 7.8722 7.8778 7.8778 8.5189 8.5189 11.0154 11.0154 11.0216 11.0216 12.6533 12.6533 12.9433 12.9433 13.2812 13.2812 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 0.1638 0.1638 0.1106 0.1106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.3417 ( 3364 PWs) bands (ev): 1.8954 1.8954 1.9269 1.9269 1.9307 1.9307 1.9701 1.9701 2.1012 2.1012 2.1102 2.1102 2.6498 2.6498 2.6910 2.6910 2.8351 2.8351 2.8663 2.8663 2.9289 2.9289 2.9455 2.9455 3.1864 3.1864 3.3676 3.3676 3.3795 3.3795 7.4200 7.4200 8.2584 8.2584 8.2870 8.2870 9.3711 9.3711 10.3632 10.3632 10.3823 10.3823 10.6832 10.6832 13.1473 13.1473 13.3907 13.3907 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5125 ( 3360 PWs) bands (ev): 1.8382 1.8382 1.8770 1.8770 1.8775 1.8775 1.9165 1.9165 2.0769 2.0769 2.1068 2.1068 2.6310 2.6310 2.6981 2.6981 2.8369 2.8369 2.8701 2.8701 2.9420 2.9420 2.9454 2.9454 3.2517 3.2517 3.4448 3.4448 3.4450 3.4450 8.5920 8.5920 8.6463 8.6463 8.7160 8.7160 9.0074 9.0074 9.8736 9.8736 9.8939 9.8939 9.9923 9.9923 13.2584 13.2584 13.3400 13.3400 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.9932 ev ! total energy = -310.93675005 Ry Harris-Foulkes estimate = -310.93675006 Ry estimated scf accuracy < 9.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -75.93708133 Ry hartree contribution = 74.87822888 Ry xc contribution = -75.17076625 Ry ewald contribution = -234.70682402 Ry smearing contrib. (-TS) = -0.00030732 Ry convergence has been achieved in 11 iterations Writing output data file ZrCd3.save init_run : 1.82s CPU 2.10s WALL ( 1 calls) electrons : 50.33s CPU 53.79s WALL ( 1 calls) Called by init_run: wfcinit : 1.39s CPU 1.51s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 42.38s CPU 44.47s WALL ( 12 calls) sum_band : 6.94s CPU 7.54s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.08s WALL ( 12 calls) newd : 0.89s CPU 1.33s WALL ( 12 calls) mix_rho : 0.06s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.09s WALL ( 1000 calls) cegterg : 40.94s CPU 41.44s WALL ( 480 calls) Called by sum_band: sum_band:bec : 1.66s CPU 1.49s WALL ( 480 calls) addusdens : 0.56s CPU 1.06s WALL ( 12 calls) Called by *egterg: h_psi : 25.54s CPU 26.11s WALL ( 2294 calls) s_psi : 1.34s CPU 1.23s WALL ( 2294 calls) g_psi : 0.06s CPU 0.05s WALL ( 1774 calls) cdiaghg : 12.04s CPU 12.00s WALL ( 2214 calls) cegterg:over : 1.13s CPU 1.09s WALL ( 1774 calls) cegterg:upda : 0.81s CPU 0.92s WALL ( 1774 calls) cegterg:last : 0.31s CPU 0.33s WALL ( 502 calls) cdiaghg:chol : 0.67s CPU 0.68s WALL ( 2214 calls) cdiaghg:inve : 0.32s CPU 0.42s WALL ( 2214 calls) cdiaghg:para : 0.63s CPU 0.68s WALL ( 4428 calls) Called by h_psi: h_psi:vloc : 22.42s CPU 22.94s WALL ( 2294 calls) h_psi:vnl : 3.06s CPU 3.11s WALL ( 2294 calls) add_vuspsi : 1.63s CPU 1.56s WALL ( 2294 calls) General routines calbec : 1.81s CPU 1.98s WALL ( 2774 calls) fft : 0.22s CPU 0.23s WALL ( 366 calls) ffts : 0.01s CPU 0.02s WALL ( 96 calls) fftw : 23.84s CPU 24.45s WALL ( 312712 calls) interpolate : 0.06s CPU 0.06s WALL ( 96 calls) Parallel routines fft_scatter : 9.03s CPU 9.25s WALL ( 313174 calls) PWSCF : 0m54.69s CPU 1m 1.38s WALL This run was terminated on: 16:44:22 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=