Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:55:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 24 15 4 2376 1129 178 Max 25 16 5 2389 1153 199 Sum 877 547 163 85815 41017 6765 bravais-lattice index = 14 lattice parameter (alat) = 5.7599 a.u. unit-cell volume = 671.1905 (a.u.)^3 number of atoms/cell = 11 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 5.759885 celldm(2)= 1.000000 celldm(3)= 4.055774 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 4.055774 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.246562 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Mg 10.00 24.30500 Mg( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 31 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.0821873), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0821873), wk = 0.0246914 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0821873), wk = 0.0246914 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0821873), wk = 0.0246914 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0821873), wk = 0.0246914 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0821873), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0821873), wk = 0.0493827 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0821873), wk = 0.0493827 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0821873), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0821873), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0821873), wk = 0.0493827 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0821873), wk = 0.0164609 k( 25) = ( 0.0000000 0.1283001 -0.0821873), wk = 0.0246914 k( 26) = ( 0.0000000 0.2566001 -0.0821873), wk = 0.0246914 k( 27) = ( 0.0000000 0.3849002 -0.0821873), wk = 0.0246914 k( 28) = ( 0.0000000 0.5132002 -0.0821873), wk = 0.0246914 k( 29) = ( -0.1111111 0.3207501 -0.0821873), wk = 0.0493827 k( 30) = ( -0.1111111 0.4490502 -0.0821873), wk = 0.0493827 k( 31) = ( -0.2222222 0.5132002 -0.0821873), wk = 0.0493827 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0246914 k( 5) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0246914 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0246914 k( 9) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0246914 k( 11) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0493827 k( 15) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0493827 k( 17) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0493827 k( 23) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 k( 25) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0246914 k( 26) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0246914 k( 27) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0246914 k( 28) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0246914 k( 29) = ( -0.1111111 0.3333333 -0.3333333), wk = 0.0493827 k( 30) = ( -0.1111111 0.4444444 -0.3333333), wk = 0.0493827 k( 31) = ( -0.2222222 0.5555556 -0.3333333), wk = 0.0493827 Dense grid: 85815 G-vectors FFT dimensions: ( 40, 40, 150) Smooth grid: 41017 G-vectors FFT dimensions: ( 30, 30, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 316, 86) NL pseudopotentials 0.31 Mb ( 158, 130) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2386) G-vector shells 0.01 Mb ( 1161) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.66 Mb ( 316, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.34 Mb ( 130, 2, 86) Arrays for rho mixing 0.98 Mb ( 8000, 8) Check: negative/imaginary core charge= -0.000021 0.000000 Initial potential from superposition of free atoms starting charge 71.99628, renormalised to 72.00000 Starting wfc are 84 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 2.4 secs per-process dynamical memory: 25.9 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 9.1 secs total energy = -671.09413294 Ry Harris-Foulkes estimate = -672.82046564 Ry estimated scf accuracy < 2.36491960 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-03, avg # of iterations = 4.7 total cpu time spent up to now is 17.2 secs total energy = -671.76108236 Ry Harris-Foulkes estimate = -673.14496963 Ry estimated scf accuracy < 3.02476298 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-03, avg # of iterations = 4.6 total cpu time spent up to now is 23.8 secs total energy = -672.17462088 Ry Harris-Foulkes estimate = -672.21359618 Ry estimated scf accuracy < 0.10401567 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 4.9 total cpu time spent up to now is 32.5 secs total energy = -672.33212013 Ry Harris-Foulkes estimate = -672.34185663 Ry estimated scf accuracy < 0.04087551 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-05, avg # of iterations = 1.0 total cpu time spent up to now is 36.6 secs total energy = -672.32979107 Ry Harris-Foulkes estimate = -672.33386125 Ry estimated scf accuracy < 0.01704646 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-05, avg # of iterations = 4.2 total cpu time spent up to now is 43.3 secs total energy = -672.33115726 Ry Harris-Foulkes estimate = -672.33228762 Ry estimated scf accuracy < 0.00313624 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-06, avg # of iterations = 2.9 total cpu time spent up to now is 48.3 secs total energy = -672.33120055 Ry Harris-Foulkes estimate = -672.33143583 Ry estimated scf accuracy < 0.00058239 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-07, avg # of iterations = 4.0 total cpu time spent up to now is 55.0 secs total energy = -672.33151102 Ry Harris-Foulkes estimate = -672.33152319 Ry estimated scf accuracy < 0.00006068 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-08, avg # of iterations = 2.8 total cpu time spent up to now is 59.9 secs total energy = -672.33149928 Ry Harris-Foulkes estimate = -672.33151534 Ry estimated scf accuracy < 0.00003784 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-08, avg # of iterations = 3.1 total cpu time spent up to now is 65.9 secs total energy = -672.33150724 Ry Harris-Foulkes estimate = -672.33150851 Ry estimated scf accuracy < 0.00000325 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-09, avg # of iterations = 3.2 total cpu time spent up to now is 71.4 secs total energy = -672.33150764 Ry Harris-Foulkes estimate = -672.33150782 Ry estimated scf accuracy < 0.00000050 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-10, avg # of iterations = 3.6 total cpu time spent up to now is 78.0 secs total energy = -672.33150770 Ry Harris-Foulkes estimate = -672.33150787 Ry estimated scf accuracy < 0.00000041 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-10, avg # of iterations = 3.5 total cpu time spent up to now is 83.5 secs total energy = -672.33150775 Ry Harris-Foulkes estimate = -672.33150776 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-11, avg # of iterations = 4.0 total cpu time spent up to now is 90.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5091 PWs) bands (ev): -66.6846 -66.6846 -66.6846 -66.6846 -66.6505 -66.6505 -66.6473 -66.6473 -33.6209 -33.6209 -33.6202 -33.6202 -33.5901 -33.5901 -33.5755 -33.5755 -33.3399 -33.3399 -33.3379 -33.3379 -33.3270 -33.3270 -33.3270 -33.3270 -33.3114 -33.3114 -33.2910 -33.2910 -33.2856 -33.2856 -33.2818 -33.2818 -12.8575 -12.8575 -12.2715 -12.2715 -10.9049 -10.9049 -10.4776 -10.4776 -10.0820 -10.0820 -1.2325 -1.2325 0.1199 0.1199 2.3296 2.3296 3.6242 3.6242 4.8302 4.8302 4.8533 4.8533 4.9283 4.9283 4.9516 4.9516 5.2817 5.2817 5.3651 5.3651 5.3875 5.3875 5.5853 5.5853 5.6087 5.6087 5.7753 5.7753 5.7992 5.7992 9.6829 9.6829 11.3535 11.3535 11.9827 11.9827 13.2056 13.2056 14.0756 14.0756 16.7240 16.7240 17.5063 17.5063 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.0822 ( 5097 PWs) bands (ev): -66.6846 -66.6846 -66.6846 -66.6846 -66.6505 -66.6505 -66.6473 -66.6473 -33.6209 -33.6209 -33.6202 -33.6202 -33.5901 -33.5901 -33.5755 -33.5755 -33.3400 -33.3400 -33.3379 -33.3379 -33.3270 -33.3270 -33.3269 -33.3269 -33.3115 -33.3115 -33.2910 -33.2910 -33.2856 -33.2856 -33.2818 -33.2818 -12.8572 -12.8572 -12.2726 -12.2726 -10.8955 -10.8955 -10.4938 -10.4938 -10.0743 -10.0743 -1.2427 -1.2427 0.1540 0.1540 2.2279 2.2279 3.7815 3.7815 4.8278 4.8278 4.8509 4.8509 4.9323 4.9323 4.9556 4.9556 5.1767 5.1767 5.3593 5.3593 5.3816 5.3816 5.5920 5.5920 5.6156 5.6156 5.7727 5.7727 5.7966 5.7966 9.9161 9.9161 10.8332 10.8332 12.4161 12.4161 13.1095 13.1095 14.0682 14.0682 16.6926 16.6926 17.4418 17.4418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.1283-0.0000 ( 5104 PWs) bands (ev): -66.6842 -66.6842 -66.6841 -66.6841 -66.6500 -66.6500 -66.6469 -66.6469 -33.6226 -33.6226 -33.6220 -33.6220 -33.5915 -33.5915 -33.5779 -33.5779 -33.3403 -33.3403 -33.3385 -33.3385 -33.3307 -33.3307 -33.3304 -33.3304 -33.3121 -33.3121 -33.2931 -33.2931 -33.2883 -33.2883 -33.2849 -33.2849 -12.7866 -12.7866 -12.2258 -12.2258 -10.8093 -10.8093 -10.4087 -10.4087 -10.0340 -10.0340 -1.1371 -1.1371 0.1481 0.1481 2.3960 2.3960 3.5022 3.5022 4.4932 4.4932 4.6238 4.6238 4.7639 4.7639 4.8860 4.8860 4.9149 4.9149 5.0298 5.0298 5.2648 5.2648 5.2956 5.2956 5.5021 5.5021 5.5247 5.5247 5.7161 5.7161 10.2376 10.2376 11.7620 11.7620 12.4477 12.4477 13.7210 13.7210 14.5279 14.5279 16.8420 16.8420 17.3249 17.3249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.1283 0.0822 ( 5092 PWs) bands (ev): -66.6841 -66.6841 -66.6841 -66.6841 -66.6500 -66.6500 -66.6469 -66.6469 -33.6226 -33.6226 -33.6219 -33.6219 -33.5915 -33.5915 -33.5779 -33.5779 -33.3403 -33.3403 -33.3384 -33.3384 -33.3307 -33.3307 -33.3304 -33.3304 -33.3121 -33.3121 -33.2931 -33.2931 -33.2883 -33.2883 -33.2849 -33.2849 -12.7863 -12.7863 -12.2266 -12.2266 -10.8015 -10.8015 -10.4222 -10.4222 -10.0277 -10.0277 -1.1447 -1.1447 0.1722 0.1722 2.3082 2.3082 3.6694 3.6694 4.4383 4.4383 4.5911 4.5911 4.7633 4.7633 4.8643 4.8643 4.8882 4.8882 5.0214 5.0214 5.2908 5.2908 5.2973 5.2973 5.5128 5.5128 5.5297 5.5297 5.7150 5.7150 10.3732 10.3732 11.3703 11.3703 12.8464 12.8464 13.6090 13.6090 14.5202 14.5202 16.8016 16.8016 17.2198 17.2198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.2566-0.0000 ( 5116 PWs) bands (ev): -66.6829 -66.6829 -66.6829 -66.6829 -66.6486 -66.6486 -66.6460 -66.6460 -33.6273 -33.6273 -33.6267 -33.6267 -33.5952 -33.5952 -33.5843 -33.5843 -33.3446 -33.3446 -33.3441 -33.3441 -33.3365 -33.3365 -33.3346 -33.3346 -33.3145 -33.3145 -33.3011 -33.3011 -33.2949 -33.2949 -33.2893 -33.2893 -12.5975 -12.5975 -12.1138 -12.1138 -10.5514 -10.5514 -10.2255 -10.2255 -9.9136 -9.9136 -0.8812 -0.8812 0.1933 0.1933 2.5301 2.5301 3.0211 3.0211 3.6610 3.6610 3.8280 3.8280 4.0785 4.0785 4.1499 4.1499 4.5792 4.5792 4.7455 4.7455 4.8572 4.8572 5.0952 5.0952 5.3428 5.3428 5.3703 5.3703 5.5375 5.5375 11.2437 11.2437 12.6694 12.6694 13.3992 13.3992 14.7879 14.7879 15.5061 15.5061 16.7852 16.7852 16.9982 16.9982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.2566 0.0822 ( 5111 PWs) bands (ev): -66.6829 -66.6829 -66.6829 -66.6829 -66.6486 -66.6486 -66.6460 -66.6460 -33.6273 -33.6273 -33.6267 -33.6267 -33.5952 -33.5952 -33.5843 -33.5843 -33.3446 -33.3446 -33.3441 -33.3441 -33.3365 -33.3365 -33.3346 -33.3346 -33.3145 -33.3145 -33.3011 -33.3011 -33.2949 -33.2949 -33.2893 -33.2893 -12.5974 -12.5974 -12.1141 -12.1141 -10.5473 -10.5473 -10.2328 -10.2328 -9.9101 -9.9101 -0.8830 -0.8830 0.1984 0.1984 2.4694 2.4694 3.2027 3.2027 3.4853 3.4853 3.8137 3.8137 4.0896 4.0896 4.2285 4.2285 4.5813 4.5813 4.7404 4.7404 4.8139 4.8139 5.1045 5.1045 5.3332 5.3332 5.3909 5.3909 5.5411 5.5411 11.2517 11.2517 12.5269 12.5269 13.6808 13.6808 14.6282 14.6282 15.5043 15.5043 16.5461 16.5461 17.0832 17.0832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 5136 PWs) bands (ev): -66.6815 -66.6815 -66.6815 -66.6815 -66.6469 -66.6469 -66.6450 -66.6450 -33.6333 -33.6333 -33.6327 -33.6327 -33.5994 -33.5994 -33.5923 -33.5923 -33.3547 -33.3547 -33.3544 -33.3544 -33.3373 -33.3373 -33.3348 -33.3348 -33.3189 -33.3189 -33.3116 -33.3116 -33.3007 -33.3007 -33.2921 -33.2921 -12.3582 -12.3582 -12.0006 -12.0006 -10.2182 -10.2182 -9.9998 -9.9998 -9.7874 -9.7874 -0.5588 -0.5588 0.1880 0.1880 2.2551 2.2551 2.5019 2.5019 2.7017 2.7017 3.0175 3.0175 3.2801 3.2801 3.8671 3.8671 4.3849 4.3849 4.5884 4.5884 4.7647 4.7647 4.8792 4.8792 5.1562 5.1562 5.1765 5.1765 5.3401 5.3401 12.1623 12.1623 13.4271 13.4271 14.2549 14.2549 15.3017 15.3017 15.7959 15.7959 16.0600 16.0600 16.5499 16.5499 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.0822 ( 5134 PWs) bands (ev): -66.6815 -66.6815 -66.6815 -66.6815 -66.6469 -66.6469 -66.6450 -66.6450 -33.6333 -33.6333 -33.6327 -33.6327 -33.5994 -33.5994 -33.5923 -33.5923 -33.3547 -33.3547 -33.3544 -33.3544 -33.3373 -33.3373 -33.3348 -33.3348 -33.3189 -33.3189 -33.3116 -33.3116 -33.3007 -33.3007 -33.2921 -33.2921 -12.3581 -12.3581 -12.0007 -12.0007 -10.2170 -10.2170 -10.0018 -10.0018 -9.7865 -9.7865 -0.5580 -0.5580 0.1854 0.1854 2.3424 2.3424 2.4182 2.4182 2.7042 2.7042 3.0069 3.0069 3.2317 3.2317 3.9572 3.9572 4.3895 4.3895 4.5737 4.5737 4.7276 4.7276 4.9054 4.9054 5.1302 5.1302 5.1777 5.1777 5.3497 5.3497 12.1262 12.1262 13.6203 13.6203 14.1094 14.1094 15.2510 15.2510 15.7396 15.7396 16.0681 16.0681 16.4132 16.4132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.5132-0.0000 ( 5128 PWs) bands (ev): -66.6805 -66.6805 -66.6805 -66.6805 -66.6456 -66.6456 -66.6444 -66.6444 -33.6373 -33.6373 -33.6371 -33.6371 -33.6017 -33.6017 -33.5982 -33.5982 -33.3615 -33.3615 -33.3614 -33.3614 -33.3366 -33.3366 -33.3352 -33.3352 -33.3219 -33.3219 -33.3190 -33.3190 -33.3029 -33.3029 -33.2938 -33.2938 -12.1720 -12.1720 -11.9503 -11.9503 -9.9447 -9.9447 -9.8420 -9.8420 -9.7400 -9.7400 -0.3281 -0.3281 0.1481 0.1481 1.8132 1.8132 1.9649 1.9649 2.3507 2.3507 2.5460 2.5460 2.8312 2.8312 4.1742 4.1742 4.2648 4.2648 4.4886 4.4886 4.5836 4.5836 4.7440 4.7440 5.0380 5.0380 5.0421 5.0421 5.2149 5.2149 12.9285 12.9285 13.5217 13.5217 14.6359 14.6359 15.0615 15.0615 15.1961 15.1961 15.7555 15.7555 16.4672 16.4672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.5132 0.0822 ( 5141 PWs) bands (ev): -66.6805 -66.6805 -66.6805 -66.6805 -66.6456 -66.6456 -66.6444 -66.6444 -33.6373 -33.6373 -33.6371 -33.6371 -33.6017 -33.6017 -33.5982 -33.5982 -33.3615 -33.3615 -33.3614 -33.3614 -33.3367 -33.3367 -33.3352 -33.3352 -33.3219 -33.3219 -33.3190 -33.3190 -33.3029 -33.3029 -33.2938 -33.2938 -12.1720 -12.1720 -11.9503 -11.9503 -9.9447 -9.9447 -9.8421 -9.8421 -9.7400 -9.7400 -0.3268 -0.3268 0.1457 0.1457 1.7338 1.7338 2.1095 2.1095 2.3798 2.3798 2.5194 2.5194 2.7257 2.7257 4.2324 4.2324 4.2701 4.2701 4.4694 4.4694 4.6184 4.6184 4.7774 4.7774 4.9829 4.9829 5.0101 5.0101 5.2270 5.2270 12.8815 12.8815 13.7320 13.7320 14.2876 14.2876 15.2122 15.2122 15.3443 15.3443 15.6130 15.6130 16.3052 16.3052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1111 0.1925-0.0000 ( 5127 PWs) bands (ev): -66.6833 -66.6833 -66.6833 -66.6833 -66.6490 -66.6490 -66.6463 -66.6463 -33.6259 -33.6259 -33.6252 -33.6252 -33.5941 -33.5941 -33.5823 -33.5823 -33.3424 -33.3424 -33.3413 -33.3413 -33.3359 -33.3359 -33.3343 -33.3343 -33.3136 -33.3136 -33.2984 -33.2984 -33.2928 -33.2928 -33.2887 -33.2887 -12.6565 -12.6565 -12.1469 -12.1469 -10.6324 -10.6324 -10.2823 -10.2823 -9.9496 -9.9496 -0.9609 -0.9609 0.1846 0.1846 2.5034 2.5034 3.2046 3.2046 4.0147 4.0147 4.0696 4.0696 4.2890 4.2890 4.3511 4.3511 4.6461 4.6461 4.7530 4.7530 4.8964 4.8964 5.1519 5.1519 5.3642 5.3642 5.4198 5.4198 5.5256 5.5256 10.9837 10.9837 12.4359 12.4359 13.1569 13.1569 14.5430 14.5430 15.2599 15.2599 16.9840 16.9840 17.0344 17.0344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1111 0.1925 0.0822 ( 5103 PWs) bands (ev): -66.6833 -66.6833 -66.6833 -66.6833 -66.6490 -66.6490 -66.6462 -66.6462 -33.6258 -33.6258 -33.6252 -33.6252 -33.5940 -33.5940 -33.5823 -33.5823 -33.3424 -33.3424 -33.3412 -33.3412 -33.3359 -33.3359 -33.3343 -33.3343 -33.3136 -33.3136 -33.2984 -33.2984 -33.2928 -33.2928 -33.2887 -33.2887 -12.6563 -12.6563 -12.1473 -12.1473 -10.6273 -10.6273 -10.2913 -10.2913 -9.9453 -9.9453 -0.9645 -0.9645 0.1953 0.1953 2.4351 2.4351 3.3610 3.3610 3.8652 3.8652 4.0560 4.0560 4.3448 4.3448 4.3849 4.3849 4.6342 4.6342 4.7689 4.7689 4.8547 4.8547 5.1397 5.1397 5.3775 5.3775 5.4394 5.4394 5.5213 5.5213 11.0363 11.0363 12.1822 12.1822 13.5186 13.5186 14.3905 14.3905 15.2552 15.2552 16.8047 16.8047 16.9916 16.9916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1111 0.3208-0.0000 ( 5143 PWs) bands (ev): -66.6819 -66.6819 -66.6819 -66.6819 -66.6474 -66.6474 -66.6453 -66.6453 -33.6313 -33.6313 -33.6305 -33.6305 -33.5980 -33.5980 -33.5895 -33.5895 -33.3510 -33.3510 -33.3497 -33.3497 -33.3381 -33.3381 -33.3357 -33.3357 -33.3168 -33.3168 -33.3076 -33.3076 -33.2994 -33.2994 -33.2923 -33.2923 -12.4411 -12.4411 -12.0349 -12.0349 -10.3359 -10.3359 -10.0760 -10.0760 -9.8242 -9.8242 -0.6665 -0.6665 0.2019 0.2019 2.5375 2.5375 2.6745 2.6745 3.1340 3.1340 3.3598 3.3598 3.5449 3.5449 3.8684 3.8684 4.3198 4.3198 4.5133 4.5133 4.8127 4.8127 4.8586 4.8586 5.0340 5.0340 5.1911 5.1911 5.3530 5.3530 11.8961 11.8961 13.3969 13.3969 14.0479 14.0479 15.5234 15.5234 16.0223 16.0223 16.4591 16.4591 16.7393 16.7393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1111 0.3208 0.0822 ( 5137 PWs) bands (ev): -66.6819 -66.6819 -66.6819 -66.6819 -66.6474 -66.6474 -66.6453 -66.6453 -33.6313 -33.6313 -33.6305 -33.6305 -33.5980 -33.5980 -33.5895 -33.5895 -33.3510 -33.3510 -33.3497 -33.3497 -33.3381 -33.3381 -33.3357 -33.3357 -33.3168 -33.3168 -33.3076 -33.3076 -33.2994 -33.2994 -33.2923 -33.2923 -12.4411 -12.4411 -12.0350 -12.0350 -10.3339 -10.3339 -10.0796 -10.0796 -9.8225 -9.8225 -0.6662 -0.6662 0.2010 0.2010 2.5168 2.5168 2.8049 2.8049 2.9606 2.9606 3.3650 3.3650 3.5489 3.5489 3.9543 3.9543 4.3498 4.3498 4.4954 4.4954 4.7468 4.7468 4.8691 4.8691 5.0236 5.0236 5.1982 5.1982 5.3688 5.3688 11.8863 11.8863 13.3557 13.3557 14.2343 14.2343 15.2786 15.2786 16.0160 16.0160 16.4010 16.4010 16.8547 16.8547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1111 0.4491-0.0000 ( 5153 PWs) bands (ev): -66.6808 -66.6808 -66.6808 -66.6808 -66.6459 -66.6459 -66.6446 -66.6446 -33.6364 -33.6364 -33.6355 -33.6355 -33.6012 -33.6012 -33.5964 -33.5964 -33.3597 -33.3597 -33.3582 -33.3582 -33.3380 -33.3380 -33.3359 -33.3359 -33.3209 -33.3209 -33.3157 -33.3157 -33.3036 -33.3036 -33.2951 -33.2951 -12.2227 -12.2227 -11.9576 -11.9576 -10.0288 -10.0288 -9.8802 -9.8802 -9.7353 -9.7353 -0.3721 -0.3721 0.1695 0.1695 2.0714 2.0714 2.2949 2.2949 2.5002 2.5002 2.7802 2.7802 3.0209 3.0209 3.9260 3.9260 4.0827 4.0827 4.3129 4.3129 4.5518 4.5518 4.7466 4.7466 4.7798 4.7798 5.0164 5.0164 5.1893 5.1893 12.7340 12.7340 13.9087 13.9087 14.7845 14.7845 15.4043 15.4043 15.7272 15.7272 16.0901 16.0901 16.6634 16.6634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1111 0.4491 0.0822 ( 5151 PWs) bands (ev): -66.6808 -66.6808 -66.6808 -66.6808 -66.6459 -66.6459 -66.6446 -66.6446 -33.6364 -33.6364 -33.6355 -33.6355 -33.6012 -33.6012 -33.5964 -33.5964 -33.3597 -33.3597 -33.3582 -33.3582 -33.3380 -33.3380 -33.3359 -33.3359 -33.3208 -33.3208 -33.3157 -33.3157 -33.3036 -33.3036 -33.2951 -33.2951 -12.2227 -12.2227 -11.9576 -11.9576 -10.0285 -10.0285 -9.8806 -9.8806 -9.7351 -9.7351 -0.3721 -0.3721 0.1689 0.1689 2.0754 2.0754 2.3033 2.3033 2.5261 2.5261 2.7776 2.7776 2.9439 2.9439 3.9589 3.9589 4.1642 4.1642 4.2599 4.2599 4.5814 4.5814 4.7058 4.7058 4.7752 4.7752 5.0216 5.0216 5.1794 5.1794 12.7164 12.7164 14.1706 14.1706 14.4106 14.4106 15.5388 15.5388 15.7952 15.7952 15.9435 15.9435 16.5365 16.5365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1111 0.5774-0.0000 ( 5163 PWs) bands (ev): -66.6803 -66.6803 -66.6803 -66.6803 -66.6453 -66.6453 -66.6443 -66.6443 -33.6386 -33.6386 -33.6376 -33.6376 -33.6020 -33.6020 -33.5996 -33.5996 -33.3632 -33.3632 -33.3615 -33.3615 -33.3378 -33.3378 -33.3363 -33.3363 -33.3227 -33.3227 -33.3189 -33.3189 -33.3048 -33.3048 -33.2962 -33.2962 -12.1167 -12.1167 -11.9446 -11.9446 -9.8672 -9.8672 -9.8007 -9.8007 -9.7310 -9.7310 -0.2429 -0.2429 0.1429 0.1429 1.8758 1.8758 1.9731 1.9731 2.3940 2.3940 2.5586 2.5586 2.8294 2.8294 3.9315 3.9315 4.2035 4.2035 4.2081 4.2081 4.4104 4.4104 4.6149 4.6149 4.7366 4.7366 4.9516 4.9516 5.1186 5.1186 13.3353 13.3353 13.7208 13.7208 14.7961 14.7961 15.4585 15.4585 15.5057 15.5057 15.9049 15.9049 16.5846 16.5846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.1111 0.5774 0.0822 ( 5151 PWs) bands (ev): -66.6803 -66.6803 -66.6803 -66.6803 -66.6453 -66.6453 -66.6443 -66.6443 -33.6386 -33.6386 -33.6376 -33.6376 -33.6020 -33.6020 -33.5996 -33.5996 -33.3632 -33.3632 -33.3615 -33.3615 -33.3378 -33.3378 -33.3363 -33.3363 -33.3226 -33.3226 -33.3189 -33.3189 -33.3047 -33.3047 -33.2962 -33.2962 -12.1167 -12.1167 -11.9446 -11.9446 -9.8672 -9.8672 -9.8008 -9.8008 -9.7309 -9.7309 -0.2403 -0.2403 0.1396 0.1396 1.7489 1.7489 2.1962 2.1962 2.4298 2.4298 2.5074 2.5074 2.7136 2.7136 3.9670 3.9670 4.1621 4.1621 4.2473 4.2473 4.4221 4.4221 4.6697 4.6697 4.6851 4.6851 4.9726 4.9726 5.0850 5.0850 13.2721 13.2721 13.8756 13.8756 14.5889 14.5889 15.5598 15.5598 15.6274 15.6274 15.9170 15.9170 16.2486 16.2486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2222 0.3849-0.0000 ( 5145 PWs) bands (ev): -66.6808 -66.6808 -66.6808 -66.6808 -66.6461 -66.6461 -66.6446 -66.6446 -33.6360 -33.6360 -33.6347 -33.6347 -33.6008 -33.6008 -33.5955 -33.5955 -33.3584 -33.3584 -33.3560 -33.3560 -33.3393 -33.3393 -33.3372 -33.3372 -33.3195 -33.3195 -33.3139 -33.3139 -33.3042 -33.3042 -33.2970 -33.2970 -12.2432 -12.2432 -11.9611 -11.9611 -10.0634 -10.0634 -9.8958 -9.8958 -9.7326 -9.7326 -0.3855 -0.3855 0.1842 0.1842 2.3655 2.3655 2.5228 2.5228 2.6638 2.6638 2.9034 2.9034 3.2165 3.2165 3.7140 3.7140 3.8544 3.8544 4.1250 4.1250 4.5026 4.5026 4.5186 4.5186 4.6084 4.6084 4.9091 4.9091 5.2245 5.2245 12.7005 12.7005 14.4643 14.4643 14.6445 14.6445 15.7908 15.7908 16.0866 16.0866 16.7744 16.7744 16.9490 16.9492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2222 0.3849 0.0822 ( 5162 PWs) bands (ev): -66.6808 -66.6808 -66.6808 -66.6808 -66.6461 -66.6461 -66.6446 -66.6446 -33.6360 -33.6360 -33.6348 -33.6348 -33.6008 -33.6008 -33.5955 -33.5955 -33.3584 -33.3584 -33.3560 -33.3560 -33.3393 -33.3393 -33.3372 -33.3372 -33.3195 -33.3195 -33.3139 -33.3139 -33.3042 -33.3042 -33.2970 -33.2970 -12.2432 -12.2432 -11.9611 -11.9611 -10.0630 -10.0630 -9.8965 -9.8965 -9.7323 -9.7323 -0.3858 -0.3858 0.1844 0.1844 2.4087 2.4087 2.5452 2.5452 2.5654 2.5654 2.9802 2.9802 3.1306 3.1306 3.6921 3.6921 3.9703 3.9703 4.1144 4.1144 4.4639 4.4639 4.5441 4.5441 4.6027 4.6027 4.8622 4.8622 5.2476 5.2476 12.7029 12.7029 14.3817 14.3817 14.8924 14.8924 15.3667 15.3667 16.4570 16.4570 16.7802 16.7802 16.8758 16.8759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2222 0.5132-0.0000 ( 5149 PWs) bands (ev): -66.6801 -66.6801 -66.6801 -66.6801 -66.6450 -66.6450 -66.6443 -66.6443 -33.6391 -33.6391 -33.6375 -33.6375 -33.6022 -33.6022 -33.5999 -33.5999 -33.3633 -33.3633 -33.3603 -33.3603 -33.3400 -33.3400 -33.3380 -33.3380 -33.3223 -33.3223 -33.3162 -33.3162 -33.3073 -33.3073 -33.3007 -33.3007 -12.0825 -12.0825 -11.9419 -11.9419 -9.8437 -9.8437 -9.7721 -9.7721 -9.7029 -9.7029 -0.1502 -0.1502 0.1385 0.1385 2.2174 2.2174 2.3285 2.3285 2.5561 2.5561 2.7453 2.7453 3.0189 3.0189 3.4283 3.4283 3.5688 3.5688 3.8422 3.8422 4.0065 4.0065 4.2279 4.2279 4.6287 4.6287 4.8676 4.8676 5.0770 5.0770 13.5258 13.5258 14.4572 14.4572 15.3091 15.3091 15.8070 15.8070 15.9208 15.9208 16.6642 16.6642 16.8455 16.8455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.2222 0.5132 0.0822 ( 5154 PWs) bands (ev): -66.6801 -66.6801 -66.6801 -66.6801 -66.6450 -66.6450 -66.6443 -66.6443 -33.6391 -33.6391 -33.6375 -33.6375 -33.6022 -33.6022 -33.5999 -33.5999 -33.3633 -33.3633 -33.3603 -33.3603 -33.3400 -33.3400 -33.3381 -33.3381 -33.3223 -33.3223 -33.3162 -33.3162 -33.3073 -33.3073 -33.3007 -33.3007 -12.0825 -12.0825 -11.9419 -11.9419 -9.8437 -9.8437 -9.7721 -9.7721 -9.7029 -9.7029 -0.1507 -0.1507 0.1396 0.1396 2.1471 2.1471 2.4092 2.4092 2.5758 2.5758 2.7991 2.7991 2.9084 2.9084 3.4453 3.4453 3.5997 3.5997 3.8312 3.8312 3.9700 3.9700 4.2486 4.2486 4.6273 4.6273 4.8898 4.8898 5.0613 5.0613 13.5268 13.5268 14.4773 14.4773 15.2308 15.2308 15.7678 15.7678 16.0998 16.0998 16.5266 16.5266 16.7819 16.7819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 ( 5169 PWs) bands (ev): -66.6799 -66.6799 -66.6799 -66.6799 -66.6444 -66.6444 -66.6444 -66.6444 -33.6401 -33.6401 -33.6382 -33.6382 -33.6019 -33.6019 -33.6018 -33.6018 -33.3645 -33.3645 -33.3610 -33.3610 -33.3412 -33.3412 -33.3390 -33.3390 -33.3229 -33.3229 -33.3146 -33.3146 -33.3090 -33.3090 -33.3047 -33.3047 -11.9819 -11.9819 -11.9813 -11.9813 -9.7306 -9.7306 -9.7288 -9.7288 -9.7288 -9.7288 0.0396 0.0396 0.0409 0.0409 2.5851 2.5851 2.5934 2.5934 2.7037 2.7037 2.7051 2.7051 2.9175 2.9175 2.9262 2.9262 3.4928 3.4928 3.5084 3.5084 3.6537 3.6537 3.6617 3.6617 4.8626 4.8626 4.8628 4.8628 4.8786 4.8786 14.2695 14.2695 14.2710 14.2710 15.6698 15.6698 16.0214 16.0214 16.2085 16.2085 16.2096 16.2096 17.3758 17.3759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.0822 ( 5136 PWs) bands (ev): -66.6799 -66.6799 -66.6799 -66.6799 -66.6444 -66.6444 -66.6444 -66.6444 -33.6401 -33.6401 -33.6382 -33.6382 -33.6018 -33.6018 -33.6018 -33.6018 -33.3645 -33.3645 -33.3610 -33.3610 -33.3412 -33.3412 -33.3390 -33.3390 -33.3229 -33.3229 -33.3146 -33.3146 -33.3090 -33.3090 -33.3046 -33.3046 -11.9819 -11.9819 -11.9813 -11.9813 -9.7306 -9.7306 -9.7288 -9.7288 -9.7288 -9.7288 0.0400 0.0400 0.0413 0.0413 2.4724 2.4724 2.6262 2.6262 2.6271 2.6271 2.7838 2.7838 3.0630 3.0630 3.0693 3.0693 3.2235 3.2235 3.5711 3.5711 3.5789 3.5789 3.7132 3.7132 4.8655 4.8655 4.8791 4.8791 4.8795 4.8795 14.2634 14.2634 14.2647 14.2647 15.7129 15.7129 15.9746 15.9746 16.2105 16.2105 16.2111 16.2111 17.4021 17.4034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.1283-0.0822 ( 5092 PWs) bands (ev): -66.6841 -66.6841 -66.6841 -66.6841 -66.6500 -66.6500 -66.6469 -66.6469 -33.6226 -33.6226 -33.6219 -33.6219 -33.5915 -33.5915 -33.5779 -33.5779 -33.3403 -33.3403 -33.3384 -33.3384 -33.3307 -33.3307 -33.3304 -33.3304 -33.3121 -33.3121 -33.2931 -33.2931 -33.2882 -33.2882 -33.2849 -33.2849 -12.7863 -12.7863 -12.2266 -12.2266 -10.8016 -10.8016 -10.4221 -10.4221 -10.0277 -10.0277 -1.1448 -1.1448 0.1726 0.1726 2.3077 2.3077 3.6621 3.6621 4.5026 4.5026 4.5327 4.5327 4.7610 4.7610 4.8616 4.8616 4.8920 4.8920 5.0461 5.0461 5.2734 5.2734 5.2865 5.2865 5.5146 5.5146 5.5358 5.5358 5.7121 5.7121 10.3868 10.3868 11.3510 11.3510 12.8528 12.8528 13.6118 13.6118 14.5196 14.5196 16.8046 16.8046 17.2160 17.2160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.2566-0.0822 ( 5111 PWs) bands (ev): -66.6829 -66.6829 -66.6829 -66.6829 -66.6486 -66.6486 -66.6460 -66.6460 -33.6273 -33.6273 -33.6267 -33.6267 -33.5952 -33.5952 -33.5843 -33.5843 -33.3446 -33.3446 -33.3441 -33.3441 -33.3365 -33.3365 -33.3346 -33.3346 -33.3145 -33.3145 -33.3011 -33.3011 -33.2949 -33.2949 -33.2893 -33.2893 -12.5974 -12.5974 -12.1141 -12.1141 -10.5475 -10.5475 -10.2325 -10.2325 -9.9102 -9.9102 -0.8839 -0.8839 0.2009 0.2009 2.4721 2.4721 3.1040 3.1040 3.6661 3.6661 3.8176 3.8176 3.9925 3.9925 4.2375 4.2375 4.5774 4.5774 4.7499 4.7499 4.8033 4.8033 5.0871 5.0871 5.3517 5.3517 5.3984 5.3984 5.5342 5.5342 11.2893 11.2893 12.4287 12.4287 13.7804 13.7804 14.6038 14.6038 15.4982 15.4982 16.5537 16.5537 17.0135 17.0135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.3849-0.0822 ( 5134 PWs) bands (ev): -66.6815 -66.6815 -66.6815 -66.6815 -66.6469 -66.6469 -66.6450 -66.6450 -33.6333 -33.6333 -33.6327 -33.6327 -33.5994 -33.5994 -33.5923 -33.5923 -33.3547 -33.3547 -33.3544 -33.3544 -33.3373 -33.3373 -33.3348 -33.3348 -33.3189 -33.3189 -33.3116 -33.3116 -33.3007 -33.3007 -33.2921 -33.2921 -12.3581 -12.3581 -12.0007 -12.0007 -10.2171 -10.2171 -10.0017 -10.0017 -9.7865 -9.7865 -0.5590 -0.5590 0.1886 0.1886 2.2436 2.2436 2.4669 2.4669 2.8398 2.8398 3.0121 3.0121 3.1333 3.1333 3.9663 3.9663 4.3859 4.3859 4.5849 4.5849 4.6939 4.6939 4.8845 4.8845 5.1509 5.1509 5.2095 5.2095 5.3424 5.3424 12.1404 12.1404 13.4153 13.4153 14.5755 14.5755 14.8766 14.8766 15.7556 15.7556 16.1460 16.1460 16.5784 16.5784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 0.5132-0.0822 ( 5141 PWs) bands (ev): -66.6805 -66.6805 -66.6805 -66.6805 -66.6456 -66.6456 -66.6444 -66.6444 -33.6373 -33.6373 -33.6371 -33.6371 -33.6017 -33.6017 -33.5982 -33.5982 -33.3615 -33.3615 -33.3614 -33.3614 -33.3367 -33.3367 -33.3352 -33.3352 -33.3220 -33.3220 -33.3190 -33.3190 -33.3029 -33.3029 -33.2938 -33.2938 -12.1720 -12.1720 -11.9504 -11.9504 -9.9447 -9.9447 -9.8421 -9.8421 -9.7400 -9.7400 -0.3253 -0.3253 0.1443 0.1443 1.6923 1.6923 2.1988 2.1988 2.3945 2.3945 2.4811 2.4811 2.6995 2.6995 4.2482 4.2482 4.2696 4.2696 4.4739 4.4739 4.5702 4.5702 4.7679 4.7679 5.0158 5.0158 5.0214 5.0214 5.2240 5.2240 12.8425 12.8425 13.7862 13.7862 14.3102 14.3102 15.1035 15.1035 15.2899 15.2899 15.8928 15.8928 16.1906 16.1906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 =-0.1111 0.3208-0.0822 ( 5137 PWs) bands (ev): -66.6819 -66.6819 -66.6819 -66.6819 -66.6474 -66.6474 -66.6453 -66.6453 -33.6313 -33.6313 -33.6305 -33.6305 -33.5980 -33.5980 -33.5895 -33.5895 -33.3510 -33.3510 -33.3497 -33.3497 -33.3381 -33.3381 -33.3357 -33.3357 -33.3168 -33.3168 -33.3076 -33.3076 -33.2994 -33.2994 -33.2923 -33.2923 -12.4411 -12.4411 -12.0350 -12.0350 -10.3340 -10.3340 -10.0794 -10.0794 -9.8226 -9.8226 -0.6669 -0.6669 0.2030 0.2030 2.5346 2.5346 2.6798 2.6798 3.1369 3.1369 3.3714 3.3714 3.4686 3.4686 3.9538 3.9538 4.3414 4.3414 4.5189 4.5189 4.7394 4.7394 4.8401 4.8401 5.0450 5.0450 5.1956 5.1956 5.3758 5.3758 11.9015 11.9015 13.2602 13.2602 14.4190 14.4190 15.1279 15.1279 16.1176 16.1176 16.3059 16.3059 16.9675 16.9675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 =-0.1111 0.4491-0.0822 ( 5151 PWs) bands (ev): -66.6808 -66.6808 -66.6808 -66.6808 -66.6459 -66.6459 -66.6446 -66.6446 -33.6364 -33.6364 -33.6355 -33.6355 -33.6012 -33.6012 -33.5964 -33.5964 -33.3597 -33.3597 -33.3582 -33.3582 -33.3380 -33.3380 -33.3359 -33.3359 -33.3209 -33.3209 -33.3157 -33.3157 -33.3036 -33.3036 -33.2951 -33.2951 -12.2227 -12.2227 -11.9576 -11.9576 -10.0285 -10.0285 -9.8806 -9.8806 -9.7351 -9.7351 -0.3716 -0.3716 0.1690 0.1690 1.9966 1.9966 2.4297 2.4297 2.5700 2.5700 2.7305 2.7305 2.8919 2.8919 3.9995 3.9995 4.0900 4.0900 4.3034 4.3034 4.5809 4.5809 4.7224 4.7224 4.7358 4.7358 5.0171 5.0171 5.2057 5.2057 12.7036 12.7036 14.0355 14.0355 14.7396 14.7396 15.1933 15.1933 15.8054 15.8054 16.2282 16.2282 16.4837 16.4837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 =-0.2222 0.5132-0.0822 ( 5154 PWs) bands (ev): -66.6801 -66.6801 -66.6801 -66.6801 -66.6450 -66.6450 -66.6443 -66.6443 -33.6391 -33.6391 -33.6375 -33.6375 -33.6022 -33.6022 -33.5999 -33.5999 -33.3632 -33.3632 -33.3603 -33.3603 -33.3400 -33.3400 -33.3381 -33.3381 -33.3223 -33.3223 -33.3161 -33.3161 -33.3073 -33.3073 -33.3007 -33.3007 -12.0825 -12.0825 -11.9419 -11.9419 -9.8437 -9.8437 -9.7721 -9.7721 -9.7030 -9.7030 -0.1497 -0.1497 0.1385 0.1385 2.1111 2.1111 2.4952 2.4952 2.6190 2.6190 2.6845 2.6845 2.9221 2.9221 3.4334 3.4334 3.6789 3.6789 3.7334 3.7334 4.0257 4.0257 4.2246 4.2246 4.6551 4.6551 4.8459 4.8459 5.0845 5.0845 13.5178 13.5178 14.4899 14.4899 15.2274 15.2274 15.8287 15.8287 16.0262 16.0262 16.4874 16.4874 16.8338 16.8338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.0028 ev ! total energy = -672.33150776 Ry Harris-Foulkes estimate = -672.33150776 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -481.94987604 Ry hartree contribution = 261.12684993 Ry xc contribution = -109.98977586 Ry ewald contribution = -341.51870580 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file Mg4H2O5.save init_run : 1.54s CPU 1.63s WALL ( 1 calls) electrons : 87.20s CPU 88.47s WALL ( 1 calls) Called by init_run: wfcinit : 1.41s CPU 1.46s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 77.43s CPU 78.48s WALL ( 14 calls) sum_band : 9.41s CPU 9.59s WALL ( 14 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.07s CPU 0.07s WALL ( 15 calls) newd : 0.18s CPU 0.18s WALL ( 15 calls) mix_rho : 0.06s CPU 0.05s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.17s WALL ( 899 calls) cegterg : 76.14s CPU 77.06s WALL ( 434 calls) Called by sum_band: sum_band:bec : 0.38s CPU 0.37s WALL ( 434 calls) addusdens : 0.16s CPU 0.15s WALL ( 14 calls) Called by *egterg: h_psi : 42.55s CPU 43.11s WALL ( 2060 calls) s_psi : 1.57s CPU 1.68s WALL ( 2060 calls) g_psi : 0.09s CPU 0.11s WALL ( 1595 calls) cdiaghg : 23.46s CPU 23.67s WALL ( 2029 calls) cegterg:over : 3.30s CPU 3.31s WALL ( 1595 calls) cegterg:upda : 2.69s CPU 2.81s WALL ( 1595 calls) cegterg:last : 0.99s CPU 0.95s WALL ( 434 calls) cdiaghg:chol : 1.37s CPU 1.39s WALL ( 2029 calls) cdiaghg:inve : 0.94s CPU 0.94s WALL ( 2029 calls) cdiaghg:para : 1.68s CPU 1.75s WALL ( 4058 calls) Called by h_psi: h_psi:vloc : 37.82s CPU 38.33s WALL ( 2060 calls) h_psi:vnl : 4.51s CPU 4.60s WALL ( 2060 calls) add_vuspsi : 1.89s CPU 1.92s WALL ( 2060 calls) General routines calbec : 3.52s CPU 3.60s WALL ( 2494 calls) fft : 0.13s CPU 0.15s WALL ( 449 calls) ffts : 0.02s CPU 0.02s WALL ( 116 calls) fftw : 41.70s CPU 42.37s WALL ( 464784 calls) interpolate : 0.04s CPU 0.06s WALL ( 116 calls) Parallel routines fft_scatter : 13.76s CPU 14.05s WALL ( 465349 calls) PWSCF : 1m31.94s CPU 1m34.70s WALL This run was terminated on: 18:57:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=