Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:17:41 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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 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 51 37 10 1468 900 138 Max 52 38 11 1470 914 144 Sum 1867 1345 385 52873 32647 5065 bravais-lattice index = 14 lattice parameter (alat) = 9.8825 a.u. unit-cell volume = 682.4832 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 276.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.882549 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 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 1201 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) Zn 12.00 65.40900 Zn( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 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 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 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 = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 52873 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 32647 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 234, 68) NL pseudopotentials 0.30 Mb ( 117, 168) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1470) G-vector shells 0.00 Mb ( 393) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.97 Mb ( 234, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.35 Mb ( 168, 2, 68) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 55.98200, renormalised to 56.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 30.6 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 = 4.51E-05, avg # of iterations = 4.7 total cpu time spent up to now is 17.8 secs total energy = -613.02994276 Ry Harris-Foulkes estimate = -613.04557678 Ry estimated scf accuracy < 0.03666763 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-05, avg # of iterations = 3.6 total cpu time spent up to now is 24.0 secs total energy = -613.03380361 Ry Harris-Foulkes estimate = -613.04011471 Ry estimated scf accuracy < 0.01086459 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-05, avg # of iterations = 3.6 total cpu time spent up to now is 30.4 secs total energy = -613.03699136 Ry Harris-Foulkes estimate = -613.03765477 Ry estimated scf accuracy < 0.00165885 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-06, avg # of iterations = 3.6 total cpu time spent up to now is 35.8 secs total energy = -613.03727510 Ry Harris-Foulkes estimate = -613.03732188 Ry estimated scf accuracy < 0.00008325 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-07, avg # of iterations = 3.8 total cpu time spent up to now is 42.7 secs total energy = -613.03731202 Ry Harris-Foulkes estimate = -613.03733681 Ry estimated scf accuracy < 0.00006515 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 2.7 total cpu time spent up to now is 47.7 secs total energy = -613.03732320 Ry Harris-Foulkes estimate = -613.03732336 Ry estimated scf accuracy < 0.00000040 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-10, avg # of iterations = 5.2 total cpu time spent up to now is 56.7 secs total energy = -613.03732423 Ry Harris-Foulkes estimate = -613.03732444 Ry estimated scf accuracy < 0.00000064 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-10, avg # of iterations = 2.0 total cpu time spent up to now is 61.2 secs total energy = -613.03732422 Ry Harris-Foulkes estimate = -613.03732427 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-10, avg # of iterations = 4.0 total cpu time spent up to now is 67.6 secs total energy = -613.03732427 Ry Harris-Foulkes estimate = -613.03732429 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-10, avg # of iterations = 1.3 total cpu time spent up to now is 71.9 secs total energy = -613.03732426 Ry Harris-Foulkes estimate = -613.03732427 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-11, avg # of iterations = 3.6 total cpu time spent up to now is 77.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4015 PWs) bands (ev): 1.0294 1.0294 2.4921 2.4921 2.5576 2.5576 2.5754 2.5754 2.5754 2.5754 2.8258 2.8258 2.8258 2.8258 2.9633 2.9633 2.9633 2.9633 3.1757 3.1757 3.5522 3.5522 3.5522 3.5522 3.5883 3.5883 3.5883 3.5883 3.6096 3.6096 3.7050 3.7050 3.7433 3.7433 3.7433 3.7433 4.0248 4.0248 4.0896 4.0896 4.0896 4.0896 8.3673 8.3673 8.4600 8.4600 8.4600 8.4600 8.6238 8.6238 8.6830 8.6830 8.6830 8.6830 9.1628 9.1628 9.2002 9.2002 9.2002 9.2002 13.7112 13.7112 13.7112 13.7112 13.7472 13.7472 13.9302 13.9324 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 4047 PWs) bands (ev): 1.2336 1.2336 2.5839 2.5839 2.5906 2.5906 2.6144 2.6144 2.6179 2.6179 2.8471 2.8471 2.8525 2.8525 2.9626 2.9626 2.9852 2.9852 3.1903 3.1903 3.5150 3.5150 3.5331 3.5331 3.5498 3.5498 3.5831 3.5831 3.5939 3.5939 3.6703 3.6703 3.7177 3.7177 3.7327 3.7327 3.9433 3.9433 3.9925 3.9925 4.0728 4.0728 7.0083 7.0083 8.1971 8.1971 8.2201 8.2201 8.3744 8.3744 8.7979 8.7979 8.8224 8.8224 9.5754 9.5754 9.5935 9.5935 10.3658 10.3658 13.6031 13.6031 13.6080 13.6080 13.9038 13.9038 14.0777 14.0844 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 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 0.4082 ( 4068 PWs) bands (ev): 1.7086 1.7086 2.6538 2.6538 2.7007 2.7007 2.7106 2.7106 2.8515 2.8515 2.9259 2.9259 2.9329 2.9329 3.0302 3.0302 3.0583 3.0583 3.2359 3.2359 3.3802 3.3802 3.4269 3.4269 3.5139 3.5139 3.5412 3.5412 3.5785 3.5785 3.5987 3.5987 3.6587 3.6587 3.6925 3.6925 3.7470 3.7470 3.8104 3.8104 4.0655 4.0655 5.2973 5.2973 7.9069 7.9069 7.9387 7.9387 8.3069 8.3069 9.2542 9.2542 9.2757 9.2757 10.0078 10.0078 10.0291 10.0291 10.7933 10.7933 13.2157 13.2157 13.2493 13.2493 13.5844 13.5844 14.4770 14.4771 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.0000-0.6124 ( 4092 PWs) bands (ev): 1.9682 1.9682 2.7128 2.7128 2.7349 2.7349 2.7776 2.7776 2.9020 2.9020 3.0080 3.0080 3.0088 3.0088 3.1198 3.1198 3.2109 3.2109 3.3401 3.3401 3.3982 3.3982 3.4133 3.4133 3.4830 3.4830 3.4978 3.4978 3.5184 3.5184 3.5805 3.5805 3.5874 3.5874 3.7047 3.7047 3.7662 3.7662 3.7717 3.7717 4.0642 4.0642 4.0657 4.0657 7.8117 7.8117 7.8457 7.8457 8.4679 8.4679 9.5089 9.5089 9.5235 9.5235 10.1942 10.1942 10.2271 10.2271 10.3530 10.3530 12.8383 12.8383 12.8944 12.8944 13.5817 13.5817 14.1829 14.1830 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 0.8776 0.8776 0.3894 0.3894 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 4047 PWs) bands (ev): 1.2336 1.2336 2.5839 2.5839 2.5906 2.5906 2.6144 2.6144 2.6179 2.6179 2.8471 2.8471 2.8525 2.8525 2.9626 2.9626 2.9852 2.9852 3.1903 3.1903 3.5150 3.5150 3.5331 3.5331 3.5498 3.5498 3.5831 3.5831 3.5939 3.5939 3.6703 3.6703 3.7177 3.7177 3.7327 3.7327 3.9433 3.9433 3.9925 3.9925 4.0728 4.0728 7.0083 7.0083 8.1971 8.1971 8.2201 8.2201 8.3744 8.3744 8.7979 8.7979 8.8224 8.8224 9.5753 9.5753 9.5935 9.5935 10.3658 10.3658 13.6031 13.6031 13.6080 13.6080 13.9038 13.9038 14.0779 14.0812 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 4056 PWs) bands (ev): 1.3011 1.3011 2.5843 2.5843 2.6192 2.6192 2.6308 2.6308 2.6438 2.6438 2.8379 2.8379 2.8749 2.8749 2.9593 2.9593 2.9953 2.9953 3.1962 3.1962 3.5122 3.5122 3.5199 3.5199 3.5312 3.5312 3.5764 3.5764 3.5917 3.5917 3.6717 3.6717 3.7113 3.7113 3.7209 3.7209 3.9378 3.9378 4.0021 4.0021 4.0030 4.0030 6.8217 6.8217 8.1135 8.1135 8.2942 8.2942 8.3075 8.3075 8.7054 8.7054 8.7927 8.7927 9.6786 9.6786 9.6819 9.6819 10.5031 10.5031 13.3106 13.3106 13.6333 13.6333 14.2750 14.2750 14.2784 14.2784 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 4067 PWs) bands (ev): 1.6940 1.6940 2.6253 2.6253 2.7119 2.7119 2.7261 2.7261 2.8339 2.8339 2.8842 2.8842 2.9320 2.9320 2.9874 2.9874 3.0586 3.0586 3.2374 3.2374 3.3887 3.3887 3.4453 3.4453 3.5084 3.5084 3.5499 3.5499 3.5749 3.5749 3.6193 3.6193 3.6639 3.6639 3.7028 3.7028 3.7657 3.7657 3.8453 3.8453 3.9866 3.9866 5.7383 5.7383 7.1969 7.1969 8.0213 8.0213 8.5183 8.5183 9.2320 9.2320 9.3376 9.3376 9.9802 9.9802 9.9928 9.9928 10.9535 10.9535 12.8277 12.8277 13.3763 13.3763 13.5858 13.5858 14.0795 14.0795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 4070 PWs) bands (ev): 2.0569 2.0569 2.7198 2.7198 2.7593 2.7593 2.8037 2.8037 2.9248 2.9248 2.9601 2.9601 3.0019 3.0019 3.0842 3.0842 3.2179 3.2179 3.2664 3.2664 3.3548 3.3548 3.4291 3.4291 3.4658 3.4658 3.5071 3.5071 3.5518 3.5518 3.5711 3.5711 3.5957 3.5957 3.6586 3.6586 3.7097 3.7097 3.7599 3.7599 3.9892 3.9892 4.5437 4.5437 6.7837 6.7837 7.8381 7.8381 8.8829 8.8829 9.7462 9.7462 9.8361 9.8361 9.9644 9.9644 10.1947 10.1947 10.7665 10.7665 12.4499 12.4499 12.5340 12.5340 13.6714 13.6714 13.8489 13.8489 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 0.8729 0.8729 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 4077 PWs) bands (ev): 1.9665 1.9665 2.6893 2.6893 2.7499 2.7499 2.7887 2.7887 2.9177 2.9177 2.9470 2.9470 2.9833 2.9833 3.0675 3.0675 3.1915 3.1915 3.2301 3.2301 3.3415 3.3415 3.4040 3.4040 3.4656 3.4656 3.4950 3.4950 3.5557 3.5557 3.5913 3.5913 3.6107 3.6107 3.6632 3.6632 3.7141 3.7141 3.7890 3.7890 3.9919 3.9919 4.9318 4.9318 6.7129 6.7129 7.8141 7.8141 9.2259 9.2259 9.4858 9.4858 9.5612 9.5612 10.0396 10.0396 10.1968 10.1968 10.9201 10.9201 12.1722 12.1722 13.2319 13.2319 13.5396 13.5396 13.9011 13.9011 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 0.8549 0.8549 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 4077 PWs) bands (ev): 1.5343 1.5343 2.6178 2.6178 2.6763 2.6763 2.6870 2.6870 2.7524 2.7524 2.8668 2.8668 2.8983 2.8983 2.9664 2.9664 3.0325 3.0325 3.2224 3.2224 3.4339 3.4339 3.4701 3.4701 3.5308 3.5308 3.5599 3.5599 3.5838 3.5838 3.6382 3.6382 3.6804 3.6804 3.7085 3.7085 3.7923 3.7923 3.9318 3.9318 4.0154 4.0154 6.1985 6.1985 7.1498 7.1498 7.9571 7.9571 8.9983 8.9983 9.0485 9.0485 9.1816 9.1816 9.7579 9.7579 9.9408 9.9408 10.8749 10.8749 12.9685 12.9685 13.6543 13.6543 13.7046 13.7046 14.0368 14.0368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 4068 PWs) bands (ev): 1.7086 1.7086 2.6538 2.6538 2.7007 2.7007 2.7106 2.7106 2.8515 2.8515 2.9259 2.9259 2.9329 2.9329 3.0302 3.0302 3.0583 3.0583 3.2359 3.2359 3.3802 3.3802 3.4269 3.4269 3.5139 3.5139 3.5412 3.5412 3.5785 3.5785 3.5987 3.5987 3.6587 3.6587 3.6925 3.6925 3.7470 3.7470 3.8104 3.8104 4.0655 4.0655 5.2973 5.2973 7.9069 7.9069 7.9387 7.9387 8.3069 8.3069 9.2542 9.2542 9.2757 9.2757 10.0078 10.0078 10.0291 10.0291 10.7933 10.7933 13.2157 13.2157 13.2493 13.2493 13.5844 13.5844 14.4770 14.4772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 4067 PWs) bands (ev): 1.6940 1.6940 2.6253 2.6253 2.7119 2.7119 2.7261 2.7261 2.8339 2.8339 2.8842 2.8842 2.9320 2.9320 2.9874 2.9874 3.0586 3.0586 3.2374 3.2374 3.3887 3.3887 3.4453 3.4453 3.5084 3.5084 3.5499 3.5499 3.5749 3.5749 3.6193 3.6193 3.6639 3.6639 3.7028 3.7028 3.7657 3.7657 3.8453 3.8453 3.9866 3.9866 5.7383 5.7383 7.1969 7.1969 8.0213 8.0213 8.5183 8.5183 9.2320 9.2320 9.3376 9.3376 9.9802 9.9802 9.9928 9.9928 10.9535 10.9535 12.8277 12.8277 13.3763 13.3763 13.5858 13.5858 14.0795 14.0795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 4068 PWs) bands (ev): 1.9485 1.9485 2.6092 2.6092 2.7889 2.7889 2.7915 2.7915 2.8484 2.8484 2.9657 2.9657 3.0108 3.0108 3.0298 3.0298 3.1189 3.1189 3.2386 3.2386 3.3345 3.3345 3.4183 3.4183 3.4692 3.4692 3.5251 3.5251 3.5758 3.5758 3.5929 3.5929 3.6489 3.6489 3.7035 3.7035 3.7368 3.7368 3.7902 3.7902 3.8286 3.8286 5.2697 5.2697 7.5167 7.5167 7.9966 7.9966 8.0022 8.0022 8.6561 8.6561 9.6841 9.6841 10.2489 10.2489 10.2528 10.2528 11.3048 11.3048 12.2474 12.2474 13.2913 13.2913 13.2951 13.2951 13.3572 13.3572 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 0.1134 0.1134 0.0879 0.0879 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 4072 PWs) bands (ev): 2.2818 2.2818 2.6357 2.6357 2.8072 2.8072 2.8673 2.8673 2.9069 2.9069 2.9761 2.9761 3.0277 3.0277 3.0698 3.0698 3.1949 3.1949 3.2989 3.2989 3.3311 3.3311 3.4112 3.4112 3.4646 3.4646 3.4801 3.4801 3.5608 3.5608 3.5887 3.5887 3.6198 3.6198 3.6637 3.6637 3.6977 3.6977 3.7687 3.7687 3.8252 3.8252 4.6553 4.6553 6.6500 6.6500 7.8797 7.8797 8.1186 8.1186 9.2106 9.2106 10.2524 10.2524 10.3505 10.3505 10.4937 10.4937 11.4629 11.4629 11.7283 11.7283 12.6450 12.6450 12.9705 12.9705 13.1249 13.1249 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 0.0905 0.0905 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 k = 0.0000 0.3849-0.5443 ( 4087 PWs) bands (ev): 2.2787 2.2787 2.7325 2.7325 2.8163 2.8163 2.8455 2.8455 2.9362 2.9362 2.9742 2.9742 3.0005 3.0005 3.0323 3.0323 3.1372 3.1372 3.2738 3.2738 3.3237 3.3237 3.3897 3.3897 3.4213 3.4213 3.4793 3.4793 3.5534 3.5534 3.5925 3.5925 3.6392 3.6392 3.6580 3.6580 3.7175 3.7175 3.8476 3.8476 4.0003 4.0003 4.6238 4.6238 6.0119 6.0119 7.7937 7.7937 8.5682 8.5682 10.0156 10.0156 10.0574 10.0574 10.2797 10.2797 10.6601 10.6601 10.9783 10.9783 11.8298 11.8298 12.3408 12.3408 12.9685 12.9685 13.4090 13.4090 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 0.0131 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 4077 PWs) bands (ev): 1.9665 1.9665 2.6893 2.6893 2.7499 2.7499 2.7887 2.7887 2.9177 2.9177 2.9470 2.9470 2.9833 2.9833 3.0675 3.0675 3.1915 3.1915 3.2301 3.2301 3.3415 3.3415 3.4040 3.4040 3.4656 3.4656 3.4950 3.4950 3.5557 3.5557 3.5913 3.5913 3.6107 3.6107 3.6632 3.6632 3.7141 3.7141 3.7890 3.7890 3.9919 3.9919 4.9318 4.9318 6.7129 6.7129 7.8141 7.8141 9.2259 9.2259 9.4858 9.4858 9.5612 9.5612 10.0396 10.0396 10.1968 10.1968 10.9201 10.9201 12.1722 12.1722 13.2319 13.2319 13.5396 13.5396 13.9011 13.9011 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 0.8548 0.8548 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 4092 PWs) bands (ev): 1.9682 1.9682 2.7128 2.7128 2.7349 2.7349 2.7776 2.7776 2.9020 2.9020 3.0079 3.0079 3.0088 3.0088 3.1198 3.1198 3.2109 3.2109 3.3401 3.3401 3.3982 3.3982 3.4133 3.4133 3.4830 3.4830 3.4978 3.4978 3.5184 3.5184 3.5805 3.5805 3.5874 3.5874 3.7047 3.7047 3.7662 3.7662 3.7717 3.7717 4.0642 4.0642 4.0657 4.0657 7.8117 7.8117 7.8457 7.8457 8.4679 8.4679 9.5089 9.5089 9.5235 9.5235 10.1942 10.1942 10.2271 10.2271 10.3530 10.3530 12.8383 12.8383 12.8944 12.8944 13.5817 13.5817 14.1829 14.1829 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 0.8776 0.8776 0.3894 0.3894 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 4070 PWs) bands (ev): 2.0569 2.0569 2.7198 2.7198 2.7593 2.7593 2.8037 2.8037 2.9248 2.9248 2.9601 2.9601 3.0019 3.0019 3.0842 3.0842 3.2179 3.2179 3.2664 3.2664 3.3548 3.3548 3.4291 3.4291 3.4658 3.4658 3.5071 3.5071 3.5518 3.5518 3.5711 3.5711 3.5957 3.5957 3.6586 3.6586 3.7097 3.7097 3.7599 3.7599 3.9892 3.9892 4.5437 4.5437 6.7837 6.7837 7.8381 7.8381 8.8829 8.8829 9.7462 9.7462 9.8361 9.8361 9.9644 9.9644 10.1947 10.1947 10.7665 10.7665 12.4499 12.4499 12.5340 12.5340 13.6714 13.6714 13.8489 13.8489 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 0.8729 0.8729 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 4072 PWs) bands (ev): 2.2818 2.2818 2.6357 2.6357 2.8072 2.8072 2.8673 2.8673 2.9069 2.9069 2.9761 2.9761 3.0277 3.0277 3.0698 3.0698 3.1949 3.1949 3.2989 3.2989 3.3311 3.3311 3.4112 3.4112 3.4646 3.4646 3.4801 3.4801 3.5608 3.5608 3.5887 3.5887 3.6198 3.6198 3.6637 3.6637 3.6977 3.6977 3.7687 3.7687 3.8252 3.8252 4.6553 4.6553 6.6500 6.6500 7.8797 7.8797 8.1186 8.1186 9.2106 9.2106 10.2524 10.2524 10.3505 10.3505 10.4937 10.4937 11.4629 11.4629 11.7283 11.7283 12.6450 12.6450 12.9705 12.9705 13.1249 13.1249 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 0.0905 0.0905 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 k = 0.0000-0.5774-0.4082 ( 4088 PWs) bands (ev): 2.4936 2.4936 2.4936 2.4936 2.8496 2.8496 2.8496 2.8496 2.9596 2.9596 2.9596 2.9596 3.0706 3.0706 3.0706 3.0706 3.2611 3.2611 3.2611 3.2611 3.3943 3.3943 3.3943 3.3943 3.4728 3.4728 3.4728 3.4728 3.5489 3.5489 3.5489 3.5489 3.6362 3.6362 3.6362 3.6362 3.7214 3.7214 3.7214 3.7214 4.0771 4.0771 4.0771 4.0771 7.7748 7.7748 7.7748 7.7748 7.9089 7.9089 7.9089 7.9089 10.5275 10.5275 10.5275 10.5275 10.9213 10.9213 10.9213 10.9213 12.4761 12.4761 12.4761 12.4761 12.6855 12.6855 12.6855 12.6855 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 4067 PWs) bands (ev): 1.6940 1.6940 2.6253 2.6253 2.7119 2.7119 2.7261 2.7261 2.8339 2.8339 2.8842 2.8842 2.9320 2.9320 2.9874 2.9874 3.0586 3.0586 3.2374 3.2374 3.3887 3.3887 3.4453 3.4453 3.5084 3.5084 3.5499 3.5499 3.5749 3.5749 3.6193 3.6193 3.6639 3.6639 3.7028 3.7028 3.7657 3.7657 3.8453 3.8453 3.9866 3.9866 5.7383 5.7383 7.1969 7.1969 8.0213 8.0213 8.5183 8.5183 9.2320 9.2320 9.3376 9.3376 9.9802 9.9802 9.9928 9.9928 10.9535 10.9535 12.8277 12.8277 13.3763 13.3763 13.5858 13.5858 14.0795 14.0795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 4077 PWs) bands (ev): 1.5343 1.5343 2.6178 2.6178 2.6763 2.6763 2.6870 2.6870 2.7524 2.7524 2.8668 2.8668 2.8983 2.8983 2.9664 2.9664 3.0325 3.0325 3.2224 3.2224 3.4339 3.4339 3.4701 3.4701 3.5308 3.5308 3.5599 3.5599 3.5838 3.5838 3.6382 3.6382 3.6804 3.6804 3.7085 3.7085 3.7923 3.7923 3.9318 3.9318 4.0154 4.0154 6.1985 6.1985 7.1498 7.1498 7.9571 7.9571 8.9983 8.9983 9.0485 9.0485 9.1816 9.1816 9.7579 9.7579 9.9408 9.9408 10.8749 10.8749 12.9685 12.9685 13.6543 13.6543 13.7046 13.7046 14.0368 14.0368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 4093 PWs) bands (ev): 2.0585 2.0585 2.6618 2.6618 2.7766 2.7766 2.8211 2.8211 2.8958 2.8958 2.9497 2.9497 3.0124 3.0124 3.0443 3.0443 3.1873 3.1873 3.2359 3.2359 3.3372 3.3372 3.3986 3.3986 3.4733 3.4733 3.4942 3.4942 3.5617 3.5617 3.5824 3.5824 3.6128 3.6128 3.6700 3.6700 3.7122 3.7122 3.7912 3.7912 3.8857 3.8857 5.1271 5.1271 6.5263 6.5263 7.5543 7.5543 9.1208 9.1208 9.2362 9.2362 9.9450 9.9450 10.1900 10.1900 10.2127 10.2127 11.2242 11.2242 11.9835 11.9835 13.0706 13.0706 13.2578 13.2578 13.3110 13.3110 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 0.9067 0.9067 0.6478 0.6478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 4082 PWs) bands (ev): 2.2822 2.2822 2.7305 2.7305 2.7984 2.7984 2.8573 2.8573 2.9026 2.9026 2.9633 2.9633 3.0082 3.0082 3.0536 3.0536 3.1638 3.1638 3.2869 3.2869 3.3141 3.3141 3.3968 3.3968 3.4592 3.4592 3.4858 3.4858 3.5437 3.5437 3.5945 3.5945 3.6041 3.6041 3.6634 3.6634 3.6994 3.6994 3.8468 3.8468 4.0037 4.0037 4.5578 4.5578 6.2397 6.2397 7.3391 7.3391 9.1145 9.1145 9.6621 9.6621 10.1263 10.1263 10.2700 10.2700 10.6248 10.6248 11.0365 11.0365 11.7818 11.7818 12.4811 12.4811 12.9645 12.9645 13.2240 13.2240 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 0.9990 0.9990 0.0265 0.0265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 4070 PWs) bands (ev): 2.0569 2.0569 2.7198 2.7198 2.7593 2.7593 2.8037 2.8037 2.9248 2.9248 2.9601 2.9601 3.0019 3.0019 3.0842 3.0842 3.2179 3.2179 3.2664 3.2664 3.3548 3.3548 3.4291 3.4291 3.4658 3.4658 3.5071 3.5071 3.5518 3.5518 3.5711 3.5711 3.5957 3.5957 3.6586 3.6586 3.7097 3.7097 3.7599 3.7599 3.9892 3.9892 4.5437 4.5437 6.7837 6.7837 7.8381 7.8381 8.8829 8.8829 9.7462 9.7462 9.8361 9.8361 9.9644 9.9644 10.1947 10.1947 10.7665 10.7665 12.4499 12.4499 12.5340 12.5340 13.6714 13.6714 13.8489 13.8489 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 0.8729 0.8729 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 4077 PWs) bands (ev): 1.9665 1.9665 2.6893 2.6893 2.7499 2.7499 2.7887 2.7887 2.9177 2.9177 2.9470 2.9470 2.9833 2.9833 3.0675 3.0675 3.1915 3.1915 3.2301 3.2301 3.3415 3.3415 3.4040 3.4040 3.4656 3.4656 3.4950 3.4950 3.5557 3.5557 3.5913 3.5913 3.6107 3.6107 3.6632 3.6632 3.7141 3.7141 3.7890 3.7890 3.9919 3.9919 4.9318 4.9318 6.7129 6.7129 7.8141 7.8141 9.2259 9.2259 9.4858 9.4858 9.5612 9.5612 10.0396 10.0396 10.1968 10.1968 10.9201 10.9201 12.1722 12.1722 13.2319 13.2319 13.5396 13.5396 13.9011 13.9011 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 0.8549 0.8549 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 4093 PWs) bands (ev): 2.0585 2.0585 2.6618 2.6618 2.7766 2.7766 2.8211 2.8211 2.8958 2.8958 2.9497 2.9497 3.0124 3.0124 3.0443 3.0443 3.1873 3.1873 3.2359 3.2359 3.3372 3.3372 3.3986 3.3986 3.4733 3.4733 3.4942 3.4942 3.5617 3.5617 3.5824 3.5824 3.6128 3.6128 3.6700 3.6700 3.7122 3.7122 3.7912 3.7912 3.8857 3.8857 5.1271 5.1271 6.5263 6.5263 7.5543 7.5543 9.1209 9.1209 9.2362 9.2362 9.9450 9.9450 10.1900 10.1900 10.2127 10.2127 11.2242 11.2242 11.9835 11.9835 13.0706 13.0706 13.2578 13.2578 13.3110 13.3110 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 0.9067 0.9067 0.6478 0.6478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 4072 PWs) bands (ev): 2.2818 2.2818 2.6357 2.6357 2.8072 2.8072 2.8673 2.8673 2.9069 2.9069 2.9761 2.9761 3.0277 3.0277 3.0698 3.0698 3.1949 3.1949 3.2989 3.2989 3.3311 3.3311 3.4112 3.4112 3.4646 3.4646 3.4801 3.4801 3.5608 3.5608 3.5887 3.5887 3.6198 3.6198 3.6637 3.6637 3.6977 3.6977 3.7687 3.7687 3.8252 3.8252 4.6553 4.6553 6.6500 6.6500 7.8797 7.8797 8.1186 8.1186 9.2106 9.2106 10.2524 10.2524 10.3505 10.3505 10.4937 10.4937 11.4629 11.4629 11.7283 11.7283 12.6450 12.6450 12.9705 12.9705 13.1249 13.1249 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 0.0905 0.0905 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 k = 0.1667-0.6736-0.2722 ( 4086 PWs) bands (ev): 2.5099 2.5099 2.5635 2.5635 2.8159 2.8159 2.8494 2.8494 2.9261 2.9261 2.9792 2.9792 3.0111 3.0111 3.0591 3.0591 3.2228 3.2228 3.2458 3.2458 3.3791 3.3791 3.3802 3.3802 3.4436 3.4436 3.4640 3.4640 3.5452 3.5452 3.6033 3.6033 3.6410 3.6410 3.6434 3.6434 3.6877 3.6877 3.7260 3.7260 4.2315 4.2315 4.2809 4.2809 6.7414 6.7414 6.7645 6.7645 9.1396 9.1396 9.1440 9.1440 10.3349 10.3349 10.3467 10.3467 10.9966 10.9966 11.0234 11.0234 12.1345 12.1345 12.1728 12.1728 12.7475 12.7475 12.7503 12.7503 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 0.0002 0.0002 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 k = 0.1667-0.6736-0.0680 ( 4082 PWs) bands (ev): 2.2822 2.2822 2.7305 2.7305 2.7984 2.7984 2.8573 2.8573 2.9026 2.9026 2.9633 2.9633 3.0082 3.0082 3.0536 3.0536 3.1638 3.1638 3.2869 3.2869 3.3141 3.3141 3.3968 3.3968 3.4592 3.4592 3.4858 3.4858 3.5437 3.5437 3.5945 3.5945 3.6041 3.6041 3.6634 3.6634 3.6994 3.6994 3.8468 3.8468 4.0037 4.0037 4.5578 4.5578 6.2397 6.2397 7.3391 7.3391 9.1145 9.1145 9.6621 9.6621 10.1263 10.1263 10.2700 10.2700 10.6248 10.6248 11.0365 11.0365 11.7818 11.7818 12.4811 12.4811 12.9645 12.9645 13.2240 13.2240 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 0.9990 0.9990 0.0265 0.0265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 4087 PWs) bands (ev): 2.2787 2.2787 2.7325 2.7325 2.8163 2.8163 2.8455 2.8455 2.9362 2.9362 2.9742 2.9742 3.0005 3.0005 3.0323 3.0323 3.1372 3.1372 3.2738 3.2738 3.3237 3.3237 3.3897 3.3897 3.4213 3.4213 3.4793 3.4793 3.5534 3.5534 3.5925 3.5925 3.6392 3.6392 3.6580 3.6580 3.7175 3.7175 3.8476 3.8476 4.0003 4.0003 4.6238 4.6238 6.0119 6.0119 7.7937 7.7937 8.5682 8.5682 10.0156 10.0156 10.0574 10.0574 10.2797 10.2797 10.6601 10.6601 10.9783 10.9783 11.8298 11.8298 12.3408 12.3408 12.9685 12.9685 13.4090 13.4090 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 0.0131 0.0131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 4082 PWs) bands (ev): 2.2822 2.2822 2.7305 2.7305 2.7984 2.7984 2.8573 2.8573 2.9026 2.9026 2.9633 2.9633 3.0082 3.0082 3.0536 3.0536 3.1638 3.1638 3.2869 3.2869 3.3141 3.3141 3.3968 3.3968 3.4592 3.4592 3.4858 3.4858 3.5437 3.5437 3.5945 3.5945 3.6041 3.6041 3.6634 3.6634 3.6994 3.6994 3.8468 3.8468 4.0037 4.0037 4.5578 4.5578 6.2397 6.2397 7.3391 7.3391 9.1145 9.1145 9.6621 9.6621 10.1263 10.1263 10.2700 10.2700 10.6248 10.6248 11.0365 11.0365 11.7818 11.7818 12.4811 12.4811 12.9645 12.9645 13.2240 13.2240 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 0.9990 0.9990 0.0265 0.0265 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 10.2210 ev ! total energy = -613.03732427 Ry Harris-Foulkes estimate = -613.03732427 Ry estimated scf accuracy < 7.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -327.90697308 Ry hartree contribution = 235.69077490 Ry xc contribution = -201.68355720 Ry ewald contribution = -319.13699964 Ry smearing contrib. (-TS) = -0.00056926 Ry convergence has been achieved in 11 iterations Writing output data file ZrZn2.save init_run : 2.84s CPU 3.72s WALL ( 1 calls) electrons : 69.17s CPU 72.65s WALL ( 1 calls) Called by init_run: wfcinit : 2.21s CPU 2.92s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 59.76s CPU 62.73s WALL ( 12 calls) sum_band : 8.72s CPU 8.80s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.04s WALL ( 12 calls) newd : 0.63s CPU 0.64s WALL ( 12 calls) mix_rho : 0.02s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.13s WALL ( 800 calls) cegterg : 57.85s CPU 58.45s WALL ( 384 calls) Called by sum_band: sum_band:bec : 1.68s CPU 1.70s WALL ( 384 calls) addusdens : 0.23s CPU 0.23s WALL ( 12 calls) Called by *egterg: h_psi : 37.75s CPU 38.21s WALL ( 1701 calls) s_psi : 2.10s CPU 2.17s WALL ( 1701 calls) g_psi : 0.04s CPU 0.07s WALL ( 1285 calls) cdiaghg : 14.86s CPU 15.10s WALL ( 1637 calls) cegterg:over : 1.78s CPU 1.78s WALL ( 1285 calls) cegterg:upda : 1.47s CPU 1.48s WALL ( 1285 calls) cegterg:last : 0.56s CPU 0.47s WALL ( 386 calls) cdiaghg:chol : 0.83s CPU 0.88s WALL ( 1637 calls) cdiaghg:inve : 0.62s CPU 0.60s WALL ( 1637 calls) cdiaghg:para : 0.95s CPU 1.02s WALL ( 3274 calls) Called by h_psi: h_psi:vloc : 32.69s CPU 33.08s WALL ( 1701 calls) h_psi:vnl : 4.94s CPU 5.03s WALL ( 1701 calls) add_vuspsi : 2.68s CPU 2.67s WALL ( 1701 calls) General routines calbec : 2.94s CPU 3.04s WALL ( 2085 calls) fft : 0.12s CPU 0.11s WALL ( 366 calls) ffts : 0.02s CPU 0.02s WALL ( 96 calls) fftw : 36.36s CPU 36.64s WALL ( 351252 calls) interpolate : 0.05s CPU 0.05s WALL ( 96 calls) Parallel routines fft_scatter : 11.67s CPU 11.89s WALL ( 351714 calls) PWSCF : 1m14.82s CPU 1m25.16s WALL This run was terminated on: 21:19: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=