Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:36:50 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 25 15 4 2561 1215 188 Max 26 16 5 2584 1248 211 Sum 925 559 163 92623 44283 7175 bravais-lattice index = 14 lattice parameter (alat) = 5.8808 a.u. unit-cell volume = 722.6520 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 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)= 5.880827 celldm(2)= 1.000000 celldm(3)= 4.102828 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 4.102828 ) 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 0.243734 ) 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 0.0812448), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0812448), wk = 0.0246914 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0812448), wk = 0.0246914 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0812448), wk = 0.0246914 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0812448), wk = 0.0246914 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0812448), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0812448), wk = 0.0493827 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0812448), wk = 0.0493827 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0812448), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0812448), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0812448), wk = 0.0493827 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0812448), wk = 0.0164609 k( 25) = ( 0.0000000 0.1283001 -0.0812448), wk = 0.0246914 k( 26) = ( 0.0000000 0.2566001 -0.0812448), wk = 0.0246914 k( 27) = ( 0.0000000 0.3849002 -0.0812448), wk = 0.0246914 k( 28) = ( 0.0000000 0.5132002 -0.0812448), wk = 0.0246914 k( 29) = ( -0.1111111 0.3207501 -0.0812448), wk = 0.0493827 k( 30) = ( -0.1111111 0.4490502 -0.0812448), wk = 0.0493827 k( 31) = ( -0.2222222 0.5132002 -0.0812448), 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: 92623 G-vectors FFT dimensions: ( 40, 40, 160) Smooth grid: 44283 G-vectors FFT dimensions: ( 30, 30, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 332, 76) NL pseudopotentials 0.30 Mb ( 166, 120) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2582) G-vector shells 0.01 Mb ( 1287) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.54 Mb ( 332, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.28 Mb ( 120, 2, 76) Arrays for rho mixing 0.98 Mb ( 8000, 8) Check: negative/imaginary core charge= -0.000016 0.000000 Initial potential from superposition of free atoms starting charge 63.99719, renormalised to 64.00000 Starting wfc are 78 randomized atomic wfcs total cpu time spent up to now is 2.3 secs per-process dynamical memory: 25.0 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 8.6 secs total energy = -546.56191000 Ry Harris-Foulkes estimate = -548.30791785 Ry estimated scf accuracy < 2.40570709 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-03, avg # of iterations = 4.9 total cpu time spent up to now is 15.9 secs total energy = -547.18187153 Ry Harris-Foulkes estimate = -548.59889549 Ry estimated scf accuracy < 3.09234270 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-03, avg # of iterations = 3.4 total cpu time spent up to now is 20.5 secs total energy = -547.50558726 Ry Harris-Foulkes estimate = -547.57598123 Ry estimated scf accuracy < 0.20750979 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-04, avg # of iterations = 4.6 total cpu time spent up to now is 27.9 secs total energy = -547.78253424 Ry Harris-Foulkes estimate = -547.80970540 Ry estimated scf accuracy < 0.09864566 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-04, avg # of iterations = 1.0 total cpu time spent up to now is 31.5 secs total energy = -547.77855112 Ry Harris-Foulkes estimate = -547.78620755 Ry estimated scf accuracy < 0.03775513 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-05, avg # of iterations = 3.0 total cpu time spent up to now is 36.6 secs total energy = -547.78369867 Ry Harris-Foulkes estimate = -547.78450668 Ry estimated scf accuracy < 0.00575169 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-06, avg # of iterations = 4.8 total cpu time spent up to now is 41.6 secs total energy = -547.78219491 Ry Harris-Foulkes estimate = -547.78382909 Ry estimated scf accuracy < 0.00360343 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-06, avg # of iterations = 4.4 total cpu time spent up to now is 47.6 secs total energy = -547.78304797 Ry Harris-Foulkes estimate = -547.78330275 Ry estimated scf accuracy < 0.00056178 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-07, avg # of iterations = 3.7 total cpu time spent up to now is 52.9 secs total energy = -547.78316936 Ry Harris-Foulkes estimate = -547.78318348 Ry estimated scf accuracy < 0.00002258 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-08, avg # of iterations = 4.2 total cpu time spent up to now is 59.5 secs total energy = -547.78317843 Ry Harris-Foulkes estimate = -547.78318835 Ry estimated scf accuracy < 0.00002233 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-08, avg # of iterations = 3.4 total cpu time spent up to now is 64.0 secs total energy = -547.78317929 Ry Harris-Foulkes estimate = -547.78318111 Ry estimated scf accuracy < 0.00000395 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-09, avg # of iterations = 3.5 total cpu time spent up to now is 69.8 secs total energy = -547.78318195 Ry Harris-Foulkes estimate = -547.78318243 Ry estimated scf accuracy < 0.00000104 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 3.0 total cpu time spent up to now is 74.3 secs total energy = -547.78318209 Ry Harris-Foulkes estimate = -547.78318209 Ry estimated scf accuracy < 0.00000005 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.56E-11, avg # of iterations = 4.5 total cpu time spent up to now is 80.7 secs total energy = -547.78318215 Ry Harris-Foulkes estimate = -547.78318215 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-11, avg # of iterations = 3.4 total cpu time spent up to now is 85.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5513 PWs) bands (ev): -68.8629 -68.8629 -68.8600 -68.8600 -68.6567 -68.6567 -35.8042 -35.8042 -35.7911 -35.7911 -35.5929 -35.5929 -35.5254 -35.5254 -35.5052 -35.5052 -35.5044 -35.5044 -35.5014 -35.5014 -35.3055 -35.3055 -35.3046 -35.3046 -14.5758 -14.5758 -14.3175 -14.3175 -14.1501 -14.1501 -13.8403 -13.8403 -12.4611 -12.4611 -3.2450 -3.2450 -2.6609 -2.6609 -1.7507 -1.7507 -0.7686 -0.7686 2.1257 2.1257 2.8760 2.8760 2.8984 2.8984 2.9479 2.9479 2.9700 2.9700 3.1266 3.1266 3.1502 3.1502 3.3238 3.3238 3.3484 3.3484 3.4846 3.4846 3.5088 3.5088 7.2139 7.2139 8.4845 8.4845 9.4524 9.4524 11.7180 11.7180 12.0041 12.0041 14.1511 14.1515 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 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 0.0812 ( 5489 PWs) bands (ev): -68.8629 -68.8629 -68.8600 -68.8600 -68.6566 -68.6566 -35.8041 -35.8041 -35.7910 -35.7910 -35.5929 -35.5929 -35.5253 -35.5253 -35.5051 -35.5051 -35.5044 -35.5044 -35.5013 -35.5013 -35.3055 -35.3055 -35.3045 -35.3045 -14.5677 -14.5677 -14.3519 -14.3519 -14.1083 -14.1083 -13.8564 -13.8564 -12.4604 -12.4604 -3.2991 -3.2991 -2.4594 -2.4594 -1.9814 -1.9814 -0.6679 -0.6679 2.0987 2.0987 2.8711 2.8711 2.8935 2.8935 2.9584 2.9584 2.9806 2.9806 3.1168 3.1168 3.1403 3.1403 3.3303 3.3303 3.3549 3.3549 3.4826 3.4826 3.5067 3.5067 7.4466 7.4466 8.0368 8.0368 9.7541 9.7541 11.6725 11.6725 11.9713 11.9713 14.0255 14.0256 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 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 ( 5533 PWs) bands (ev): -68.8625 -68.8625 -68.8597 -68.8597 -68.6563 -68.6563 -35.8052 -35.8052 -35.7930 -35.7930 -35.5946 -35.5946 -35.5255 -35.5255 -35.5090 -35.5090 -35.5053 -35.5053 -35.5033 -35.5033 -35.3088 -35.3088 -35.3046 -35.3046 -14.5088 -14.5088 -14.2659 -14.2659 -14.1002 -14.1002 -13.8151 -13.8151 -12.4042 -12.4042 -3.1465 -3.1465 -2.5742 -2.5742 -1.7478 -1.7478 -0.7994 -0.7994 1.9906 1.9906 2.5730 2.5730 2.6421 2.6421 2.8147 2.8147 2.8955 2.8955 2.9155 2.9155 2.9547 2.9547 3.0654 3.0654 3.0820 3.0820 3.2939 3.2939 3.4393 3.4393 7.7296 7.7296 8.7303 8.7303 9.9064 9.9064 12.1641 12.1641 12.4241 12.4241 14.2523 14.2525 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 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 0.0812 ( 5534 PWs) bands (ev): -68.8625 -68.8625 -68.8597 -68.8597 -68.6563 -68.6563 -35.8052 -35.8052 -35.7930 -35.7930 -35.5946 -35.5946 -35.5255 -35.5255 -35.5090 -35.5090 -35.5053 -35.5053 -35.5033 -35.5033 -35.3088 -35.3088 -35.3046 -35.3046 -14.5016 -14.5016 -14.2959 -14.2959 -14.0640 -14.0640 -13.8291 -13.8291 -12.4037 -12.4037 -3.1918 -3.1918 -2.3991 -2.3991 -1.9492 -1.9492 -0.7119 -0.7119 1.9531 1.9531 2.5673 2.5673 2.6566 2.6566 2.8190 2.8190 2.8866 2.8866 2.9194 2.9194 2.9569 2.9569 3.0730 3.0730 3.0876 3.0876 3.2883 3.2883 3.4412 3.4412 7.8993 7.8993 8.4027 8.4027 10.1476 10.1476 12.0864 12.0864 12.4045 12.4045 14.1736 14.1736 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 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 ( 5535 PWs) bands (ev): -68.8614 -68.8614 -68.8591 -68.8591 -68.6554 -68.6554 -35.8078 -35.8078 -35.7982 -35.7982 -35.5990 -35.5990 -35.5265 -35.5265 -35.5165 -35.5165 -35.5119 -35.5119 -35.5045 -35.5045 -35.3172 -35.3172 -35.3045 -35.3045 -14.3301 -14.3301 -14.1304 -14.1304 -13.9747 -13.9747 -13.7554 -13.7554 -12.2531 -12.2531 -2.8734 -2.8734 -2.3444 -2.3444 -1.7521 -1.7521 -0.9026 -0.9026 1.4673 1.4673 1.8098 1.8098 1.9270 1.9270 2.0550 2.0550 2.3093 2.3093 2.6406 2.6406 2.7384 2.7384 2.7891 2.7891 2.9232 2.9232 3.1831 3.1831 3.2960 3.2960 8.7394 8.7394 9.2910 9.2910 10.8674 10.8674 13.1722 13.1722 13.3427 13.3427 14.2060 14.2060 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 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 0.0812 ( 5516 PWs) bands (ev): -68.8614 -68.8614 -68.8591 -68.8591 -68.6554 -68.6554 -35.8078 -35.8078 -35.7982 -35.7982 -35.5990 -35.5990 -35.5264 -35.5264 -35.5165 -35.5165 -35.5119 -35.5119 -35.5044 -35.5044 -35.3172 -35.3172 -35.3045 -35.3045 -14.3252 -14.3252 -14.1494 -14.1494 -13.9519 -13.9519 -13.7642 -13.7642 -12.2530 -12.2530 -2.8944 -2.8944 -2.2525 -2.2525 -1.8620 -1.8620 -0.8514 -0.8514 1.4004 1.4004 1.8107 1.8107 2.0034 2.0034 2.0739 2.0739 2.2710 2.2710 2.6565 2.6565 2.7086 2.7086 2.7867 2.7867 2.9501 2.9501 3.1601 3.1601 3.3060 3.3060 8.7962 8.7962 9.1736 9.1736 11.0162 11.0162 12.9752 12.9752 13.3595 13.3595 14.0426 14.0426 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 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 ( 5522 PWs) bands (ev): -68.8600 -68.8600 -68.8584 -68.8584 -68.6543 -68.6543 -35.8109 -35.8109 -35.8046 -35.8046 -35.6043 -35.6043 -35.5299 -35.5299 -35.5253 -35.5253 -35.5159 -35.5159 -35.5060 -35.5060 -35.3266 -35.3266 -35.3042 -35.3042 -14.1020 -14.1020 -13.9651 -13.9651 -13.8356 -13.8356 -13.7024 -13.7024 -12.0672 -12.0672 -2.4948 -2.4948 -2.0631 -2.0631 -1.7846 -1.7846 -1.0869 -1.0869 0.7011 0.7011 1.0094 1.0094 1.2559 1.2559 1.3869 1.3869 1.6966 1.6966 2.4561 2.4561 2.5679 2.5679 2.7198 2.7198 2.7602 2.7602 3.0565 3.0565 3.1384 3.1384 9.7023 9.7023 10.0361 10.0361 11.6611 11.6611 13.2532 13.2532 13.4740 13.4740 14.1769 14.1770 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 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 0.0812 ( 5531 PWs) bands (ev): -68.8600 -68.8600 -68.8584 -68.8584 -68.6543 -68.6543 -35.8109 -35.8109 -35.8046 -35.8046 -35.6043 -35.6043 -35.5300 -35.5300 -35.5253 -35.5253 -35.5159 -35.5159 -35.5060 -35.5060 -35.3266 -35.3266 -35.3043 -35.3043 -14.0999 -14.0999 -13.9723 -13.9723 -13.8272 -13.8272 -13.7058 -13.7058 -12.0672 -12.0672 -2.4853 -2.4853 -2.1008 -2.1008 -1.7496 -1.7496 -1.0899 -1.0899 0.6463 0.6463 1.0405 1.0405 1.3143 1.3143 1.3972 1.3972 1.6489 1.6489 2.4781 2.4781 2.5268 2.5268 2.7178 2.7178 2.7981 2.7981 3.0177 3.0177 3.1583 3.1583 9.7109 9.7109 10.0158 10.0158 11.7889 11.7889 12.8512 12.8512 13.6889 13.6889 14.0231 14.0231 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 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 ( 5540 PWs) bands (ev): -68.8591 -68.8591 -68.8580 -68.8580 -68.6536 -68.6536 -35.8126 -35.8126 -35.8094 -35.8094 -35.6079 -35.6079 -35.5333 -35.5333 -35.5317 -35.5317 -35.5163 -35.5163 -35.5073 -35.5073 -35.3325 -35.3325 -35.3040 -35.3040 -13.9176 -13.9176 -13.8476 -13.8476 -13.7510 -13.7510 -13.6961 -13.6961 -11.9363 -11.9363 -2.1438 -2.1438 -1.8781 -1.8781 -1.8340 -1.8340 -1.2857 -1.2857 0.1851 0.1851 0.5393 0.5393 0.8872 0.8872 1.0038 1.0038 1.3552 1.3552 2.3419 2.3419 2.4610 2.4610 2.6582 2.6582 2.7078 2.7078 2.9744 2.9744 3.0383 3.0383 10.4604 10.4604 10.8590 10.8590 11.7869 11.7869 12.3516 12.3516 12.6906 12.6906 14.0471 14.0471 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 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 0.0812 ( 5545 PWs) bands (ev): -68.8591 -68.8591 -68.8580 -68.8580 -68.6536 -68.6536 -35.8126 -35.8126 -35.8094 -35.8094 -35.6079 -35.6079 -35.5333 -35.5333 -35.5317 -35.5317 -35.5163 -35.5163 -35.5074 -35.5074 -35.3325 -35.3325 -35.3041 -35.3041 -13.9175 -13.9175 -13.8478 -13.8478 -13.7509 -13.7509 -13.6961 -13.6961 -11.9364 -11.9364 -2.1216 -2.1216 -2.0065 -2.0065 -1.6689 -1.6689 -1.3532 -1.3532 0.1714 0.1714 0.5802 0.5802 0.8611 0.8611 1.0530 1.0530 1.3101 1.3101 2.3636 2.3636 2.4190 2.4190 2.6987 2.6987 2.7107 2.7107 2.9281 2.9281 3.0644 3.0644 10.4762 10.4762 10.8919 10.8919 11.7260 11.7260 12.2056 12.2056 12.8735 12.8735 14.1472 14.1481 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 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 ( 5515 PWs) bands (ev): -68.8617 -68.8617 -68.8593 -68.8593 -68.6556 -68.6556 -35.8070 -35.8070 -35.7966 -35.7966 -35.5976 -35.5976 -35.5259 -35.5259 -35.5142 -35.5142 -35.5099 -35.5099 -35.5043 -35.5043 -35.3146 -35.3146 -35.3047 -35.3047 -14.3860 -14.3860 -14.1722 -14.1722 -14.0126 -14.0126 -13.7726 -13.7726 -12.3000 -12.3000 -2.9603 -2.9603 -2.4157 -2.4157 -1.7478 -1.7478 -0.8660 -0.8660 1.6803 1.6803 2.1446 2.1446 2.1739 2.1739 2.1945 2.1945 2.4202 2.4202 2.6798 2.6798 2.7767 2.7767 2.8894 2.8894 2.9898 2.9898 3.1648 3.1648 3.2742 3.2742 8.4691 8.4691 9.1270 9.1270 10.6200 10.6200 12.9072 12.9072 13.1094 13.1094 14.3867 14.3868 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 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 0.0812 ( 5529 PWs) bands (ev): -68.8617 -68.8617 -68.8593 -68.8593 -68.6556 -68.6556 -35.8070 -35.8070 -35.7966 -35.7966 -35.5976 -35.5976 -35.5259 -35.5259 -35.5143 -35.5143 -35.5099 -35.5099 -35.5043 -35.5043 -35.3146 -35.3146 -35.3047 -35.3047 -14.3802 -14.3802 -14.1949 -14.1949 -13.9853 -13.9853 -13.7832 -13.7832 -12.2997 -12.2997 -2.9910 -2.9910 -2.2858 -2.2858 -1.8982 -1.8982 -0.8019 -0.8019 1.6243 1.6243 2.1252 2.1252 2.1995 2.1995 2.2751 2.2751 2.3839 2.3839 2.6723 2.6723 2.7652 2.7652 2.9134 2.9134 2.9766 2.9766 3.1701 3.1701 3.2700 3.2700 8.5736 8.5736 8.9381 8.9381 10.7878 10.7878 12.7696 12.7696 13.1024 13.1024 14.2850 14.2851 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 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 ( 5518 PWs) bands (ev): -68.8605 -68.8605 -68.8586 -68.8586 -68.6546 -68.6546 -35.8099 -35.8099 -35.8023 -35.8023 -35.6024 -35.6024 -35.5279 -35.5279 -35.5221 -35.5221 -35.5154 -35.5154 -35.5061 -35.5061 -35.3231 -35.3231 -35.3048 -35.3048 -14.1820 -14.1820 -14.0208 -14.0208 -13.8809 -13.8809 -13.7158 -13.7158 -12.1297 -12.1297 -2.6306 -2.6306 -2.1584 -2.1584 -1.7616 -1.7616 -1.0084 -1.0084 1.0896 1.0896 1.3601 1.3601 1.4947 1.4947 1.6580 1.6580 1.8279 1.8279 2.4297 2.4297 2.5288 2.5288 2.7067 2.7067 2.8163 2.8163 2.9907 2.9907 3.0411 3.0411 9.4517 9.4517 9.7476 9.7476 11.5600 11.5600 13.7184 13.7184 13.8301 13.8301 14.0861 14.0862 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 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 0.0812 ( 5509 PWs) bands (ev): -68.8605 -68.8605 -68.8586 -68.8586 -68.6546 -68.6546 -35.8099 -35.8099 -35.8023 -35.8023 -35.6024 -35.6024 -35.5279 -35.5279 -35.5220 -35.5220 -35.5154 -35.5154 -35.5061 -35.5061 -35.3231 -35.3231 -35.3048 -35.3048 -14.1787 -14.1787 -14.0326 -14.0326 -13.8669 -13.8669 -13.7213 -13.7213 -12.1297 -12.1297 -2.6356 -2.6356 -2.1301 -2.1301 -1.7993 -1.7993 -0.9870 -0.9870 1.0140 1.0140 1.4274 1.4274 1.5282 1.5282 1.6653 1.6653 1.7985 1.7985 2.4256 2.4256 2.5104 2.5104 2.7001 2.7001 2.8683 2.8683 2.9493 2.9493 3.0494 3.0494 9.4623 9.4623 9.7178 9.7178 11.6721 11.6721 13.3088 13.3088 13.8637 13.8637 14.0193 14.0194 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 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 ( 5532 PWs) bands (ev): -68.8593 -68.8593 -68.8581 -68.8581 -68.6538 -68.6538 -35.8122 -35.8122 -35.8079 -35.8079 -35.6069 -35.6069 -35.5320 -35.5320 -35.5290 -35.5290 -35.5172 -35.5172 -35.5081 -35.5081 -35.3306 -35.3306 -35.3049 -35.3049 -13.9720 -13.9720 -13.8757 -13.8757 -13.7718 -13.7718 -13.6884 -13.6884 -11.9678 -11.9678 -2.2470 -2.2470 -1.9178 -1.9178 -1.7929 -1.7929 -1.2118 -1.2118 0.4625 0.4625 0.7682 0.7682 1.0493 1.0493 1.1870 1.1870 1.4788 1.4788 2.1946 2.1946 2.3146 2.3146 2.4401 2.4401 2.7350 2.7350 2.8508 2.8508 2.9206 2.9206 10.3052 10.3052 10.6024 10.6024 12.0556 12.0556 12.8639 12.8639 13.2632 13.2632 14.3858 14.3858 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 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 0.0812 ( 5532 PWs) bands (ev): -68.8593 -68.8593 -68.8581 -68.8581 -68.6538 -68.6538 -35.8122 -35.8122 -35.8079 -35.8079 -35.6069 -35.6069 -35.5320 -35.5320 -35.5290 -35.5290 -35.5172 -35.5172 -35.5081 -35.5081 -35.3306 -35.3306 -35.3048 -35.3048 -13.9711 -13.9711 -13.8784 -13.8784 -13.7687 -13.7687 -13.6897 -13.6897 -11.9678 -11.9678 -2.2303 -2.2303 -2.0042 -2.0042 -1.6931 -1.6931 -1.2444 -1.2444 0.4264 0.4264 0.8290 0.8290 1.0360 1.0360 1.2139 1.2139 1.4443 1.4443 2.2172 2.2172 2.2644 2.2644 2.4563 2.4563 2.7714 2.7714 2.8428 2.8428 2.9018 2.9018 10.3325 10.3325 10.5788 10.5788 12.2075 12.2075 12.5042 12.5042 13.4929 13.4929 14.3639 14.3643 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 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 ( 5544 PWs) bands (ev): -68.8588 -68.8588 -68.8579 -68.8579 -68.6534 -68.6534 -35.8129 -35.8129 -35.8105 -35.8105 -35.6087 -35.6087 -35.5340 -35.5340 -35.5318 -35.5318 -35.5171 -35.5171 -35.5091 -35.5091 -35.3335 -35.3335 -35.3049 -35.3049 -13.8637 -13.8637 -13.8137 -13.8137 -13.7333 -13.7333 -13.6993 -13.6993 -11.9003 -11.9003 -2.0139 -2.0139 -1.8321 -1.8321 -1.8188 -1.8188 -1.3450 -1.3450 0.2089 0.2089 0.5471 0.5471 0.8938 0.8938 1.0036 1.0036 1.3644 1.3644 2.0937 2.0937 2.2370 2.2370 2.3359 2.3359 2.6919 2.6919 2.7868 2.7868 2.9054 2.9054 10.9064 10.9064 11.1474 11.1474 11.9538 11.9538 12.1289 12.1289 12.9458 12.9458 14.1691 14.1691 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 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 0.0812 ( 5542 PWs) bands (ev): -68.8588 -68.8588 -68.8579 -68.8579 -68.6534 -68.6534 -35.8129 -35.8129 -35.8105 -35.8105 -35.6087 -35.6087 -35.5340 -35.5340 -35.5318 -35.5318 -35.5171 -35.5171 -35.5091 -35.5091 -35.3335 -35.3335 -35.3049 -35.3049 -13.8636 -13.8636 -13.8139 -13.8139 -13.7332 -13.7332 -13.6993 -13.6993 -11.9003 -11.9003 -1.9999 -1.9999 -1.9432 -1.9432 -1.6643 -1.6643 -1.4116 -1.4116 0.2118 0.2118 0.5842 0.5842 0.8513 0.8513 1.0467 1.0467 1.3250 1.3250 2.1168 2.1168 2.1842 2.1842 2.3654 2.3654 2.7055 2.7055 2.8073 2.8073 2.8797 2.8797 10.9299 10.9299 11.1915 11.1915 11.7255 11.7255 12.2623 12.2623 12.9975 12.9975 14.2140 14.2140 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 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 ( 5533 PWs) bands (ev): -68.8594 -68.8594 -68.8581 -68.8581 -68.6538 -68.6538 -35.8121 -35.8121 -35.8072 -35.8072 -35.6064 -35.6064 -35.5308 -35.5308 -35.5274 -35.5274 -35.5181 -35.5181 -35.5092 -35.5092 -35.3294 -35.3294 -35.3057 -35.3057 -13.9943 -13.9943 -13.8867 -13.8867 -13.7811 -13.7811 -13.6848 -13.6848 -11.9802 -11.9802 -2.2837 -2.2837 -1.9368 -1.9368 -1.7648 -1.7648 -1.1735 -1.1735 0.8184 0.8184 0.8691 0.8691 1.1921 1.1921 1.3955 1.3955 1.4143 1.4143 1.9807 1.9807 2.2212 2.2212 2.4015 2.4015 2.5433 2.5433 2.5554 2.5554 2.9225 2.9225 10.3875 10.3875 10.4146 10.4146 12.3456 12.3456 13.2470 13.2470 13.7505 13.7505 14.5987 14.5987 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 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 0.0812 ( 5526 PWs) bands (ev): -68.8594 -68.8594 -68.8581 -68.8581 -68.6538 -68.6538 -35.8120 -35.8120 -35.8072 -35.8072 -35.6064 -35.6064 -35.5307 -35.5307 -35.5274 -35.5274 -35.5181 -35.5181 -35.5092 -35.5092 -35.3294 -35.3294 -35.3057 -35.3057 -13.9926 -13.9926 -13.8921 -13.8921 -13.7747 -13.7747 -13.6875 -13.6875 -11.9802 -11.9802 -2.2797 -2.2797 -1.9654 -1.9654 -1.7301 -1.7301 -1.1848 -1.1848 0.7383 0.7383 0.9737 0.9737 1.2116 1.2116 1.3339 1.3339 1.4425 1.4425 1.9653 1.9653 2.2088 2.2088 2.3924 2.3924 2.5531 2.5531 2.5882 2.5882 2.9071 2.9071 10.3740 10.3740 10.4307 10.4307 12.4441 12.4441 12.9975 12.9975 13.8867 13.8867 14.5366 14.5366 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 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 ( 5545 PWs) bands (ev): -68.8586 -68.8586 -68.8579 -68.8579 -68.6533 -68.6533 -35.8131 -35.8131 -35.8108 -35.8108 -35.6090 -35.6090 -35.5340 -35.5340 -35.5301 -35.5301 -35.5186 -35.5186 -35.5120 -35.5120 -35.3334 -35.3334 -35.3063 -35.3063 -13.8388 -13.8388 -13.7872 -13.7872 -13.7271 -13.7271 -13.6937 -13.6937 -11.8767 -11.8767 -1.9346 -1.9346 -1.7896 -1.7896 -1.7581 -1.7581 -1.3774 -1.3774 0.5262 0.5262 0.7412 0.7412 0.9792 0.9792 1.1845 1.1845 1.4426 1.4426 1.6695 1.6695 1.8863 1.8863 1.9982 1.9982 2.2901 2.2901 2.3026 2.3026 2.9393 2.9393 11.1879 11.1879 11.3619 11.3619 12.2917 12.2917 12.5641 12.5641 13.6824 13.6824 14.2931 14.2931 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 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 0.0812 ( 5548 PWs) bands (ev): -68.8586 -68.8586 -68.8579 -68.8579 -68.6533 -68.6533 -35.8131 -35.8131 -35.8108 -35.8108 -35.6090 -35.6090 -35.5340 -35.5340 -35.5301 -35.5301 -35.5186 -35.5186 -35.5120 -35.5120 -35.3334 -35.3334 -35.3063 -35.3063 -13.8386 -13.8386 -13.7878 -13.7878 -13.7264 -13.7264 -13.6941 -13.6941 -11.8767 -11.8767 -1.9293 -1.9293 -1.8571 -1.8571 -1.6625 -1.6625 -1.4153 -1.4153 0.5084 0.5084 0.8323 0.8323 0.9193 0.9193 1.2013 1.2013 1.4376 1.4376 1.6406 1.6406 1.8276 1.8276 2.0361 2.0361 2.2923 2.2923 2.3401 2.3401 2.9287 2.9287 11.2326 11.2326 11.3320 11.3320 12.2147 12.2147 12.5986 12.5986 13.7808 13.7808 14.1361 14.1361 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 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 ( 5541 PWs) bands (ev): -68.8581 -68.8581 -68.8581 -68.8581 -68.6531 -68.6531 -35.8132 -35.8132 -35.8121 -35.8121 -35.6097 -35.6097 -35.5348 -35.5348 -35.5300 -35.5300 -35.5185 -35.5185 -35.5146 -35.5146 -35.3343 -35.3343 -35.3070 -35.3070 -13.7471 -13.7471 -13.7466 -13.7466 -13.7254 -13.7254 -13.7249 -13.7249 -11.8397 -11.8397 -1.7403 -1.7403 -1.7400 -1.7400 -1.6151 -1.6151 -1.6151 -1.6151 0.8615 0.8615 0.8904 0.8904 0.8928 0.8928 0.9063 0.9063 1.5138 1.5138 1.6579 1.6579 1.6718 1.6718 1.8099 1.8099 1.8154 1.8154 1.9444 1.9444 2.9588 2.9588 12.0336 12.0336 12.0340 12.0340 12.1124 12.1124 12.1162 12.1162 13.6900 13.6900 13.8783 13.8783 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 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 0.0812 ( 5583 PWs) bands (ev): -68.8581 -68.8581 -68.8581 -68.8581 -68.6531 -68.6531 -35.8132 -35.8132 -35.8122 -35.8122 -35.6098 -35.6098 -35.5349 -35.5349 -35.5301 -35.5301 -35.5185 -35.5185 -35.5147 -35.5147 -35.3344 -35.3344 -35.3071 -35.3071 -13.7471 -13.7471 -13.7466 -13.7466 -13.7254 -13.7254 -13.7249 -13.7249 -11.8397 -11.8397 -1.7316 -1.7316 -1.7313 -1.7313 -1.6255 -1.6255 -1.6255 -1.6255 0.7950 0.7950 0.9169 0.9169 0.9181 0.9181 1.0116 1.0116 1.4350 1.4350 1.5655 1.5655 1.5783 1.5783 1.8788 1.8788 1.8860 1.8860 1.9896 1.9896 2.9513 2.9513 11.9707 11.9707 11.9714 11.9714 12.1752 12.1752 12.1788 12.1788 13.7090 13.7090 13.8601 13.8601 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 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 0.1283-0.0812 ( 5534 PWs) bands (ev): -68.8625 -68.8625 -68.8597 -68.8597 -68.6563 -68.6563 -35.8052 -35.8052 -35.7931 -35.7931 -35.5946 -35.5946 -35.5255 -35.5255 -35.5090 -35.5090 -35.5053 -35.5053 -35.5033 -35.5033 -35.3088 -35.3088 -35.3046 -35.3046 -14.5016 -14.5016 -14.2960 -14.2960 -14.0637 -14.0637 -13.8292 -13.8292 -12.4037 -12.4037 -3.1926 -3.1926 -2.3952 -2.3952 -1.9530 -1.9530 -0.7114 -0.7114 1.9551 1.9551 2.5836 2.5836 2.6299 2.6299 2.8106 2.8106 2.9039 2.9039 2.9194 2.9194 2.9889 2.9889 3.0501 3.0501 3.0701 3.0701 3.3000 3.3000 3.4369 3.4369 7.9103 7.9103 8.3910 8.3910 10.1474 10.1474 12.0937 12.0937 12.3985 12.3985 14.1928 14.1928 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 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 0.2566-0.0812 ( 5516 PWs) bands (ev): -68.8614 -68.8614 -68.8591 -68.8591 -68.6554 -68.6554 -35.8078 -35.8078 -35.7982 -35.7982 -35.5990 -35.5990 -35.5264 -35.5264 -35.5165 -35.5165 -35.5119 -35.5119 -35.5044 -35.5044 -35.3172 -35.3172 -35.3045 -35.3045 -14.3249 -14.3249 -14.1506 -14.1506 -13.9504 -13.9504 -13.7649 -13.7649 -12.2529 -12.2529 -2.9000 -2.9000 -2.2240 -2.2240 -1.8895 -1.8895 -0.8486 -0.8486 1.4208 1.4208 1.8412 1.8412 1.9310 1.9310 2.0735 2.0735 2.2882 2.2882 2.6441 2.6441 2.7306 2.7306 2.7930 2.7930 2.9306 2.9306 3.1769 3.1769 3.2990 3.2990 8.8518 8.8518 9.1108 9.1108 11.0120 11.0120 13.0250 13.0250 13.3206 13.3206 14.2378 14.2378 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 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 0.3849-0.0812 ( 5531 PWs) bands (ev): -68.8600 -68.8600 -68.8584 -68.8584 -68.6543 -68.6543 -35.8109 -35.8109 -35.8046 -35.8046 -35.6043 -35.6043 -35.5299 -35.5299 -35.5253 -35.5253 -35.5159 -35.5159 -35.5060 -35.5060 -35.3266 -35.3266 -35.3043 -35.3043 -14.0991 -14.0991 -13.9749 -13.9749 -13.8239 -13.8239 -13.7073 -13.7073 -12.0672 -12.0672 -2.4988 -2.4988 -2.0416 -2.0416 -1.8063 -1.8063 -1.0832 -1.0832 0.6899 0.6899 1.0411 1.0411 1.2474 1.2474 1.3929 1.3929 1.6719 1.6719 2.4678 2.4678 2.5433 2.5433 2.7272 2.7272 2.7843 2.7843 3.0312 3.0312 3.1523 3.1523 9.8272 9.8272 9.8755 9.8755 11.7688 11.7688 13.0387 13.0387 13.6668 13.6668 13.9754 13.9754 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 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 0.5132-0.0812 ( 5545 PWs) bands (ev): -68.8591 -68.8591 -68.8580 -68.8580 -68.6536 -68.6536 -35.8126 -35.8126 -35.8094 -35.8094 -35.6079 -35.6079 -35.5333 -35.5333 -35.5317 -35.5317 -35.5163 -35.5163 -35.5074 -35.5074 -35.3325 -35.3325 -35.3041 -35.3041 -13.9168 -13.9168 -13.8496 -13.8496 -13.7485 -13.7485 -13.6974 -13.6974 -11.9364 -11.9364 -2.1242 -2.1242 -1.9910 -1.9910 -1.6942 -1.6942 -1.3434 -1.3434 0.1966 0.1966 0.5768 0.5768 0.8293 0.8293 1.0505 1.0505 1.3214 1.3214 2.3598 2.3598 2.4248 2.4248 2.6940 2.6940 2.7152 2.7152 2.9331 2.9331 3.0621 3.0621 10.5947 10.5947 10.6720 10.6720 11.9309 11.9309 12.2042 12.2042 12.7699 12.7699 14.0433 14.0433 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 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 0.3208-0.0812 ( 5509 PWs) bands (ev): -68.8605 -68.8605 -68.8586 -68.8586 -68.6546 -68.6546 -35.8098 -35.8098 -35.8023 -35.8023 -35.6024 -35.6024 -35.5279 -35.5279 -35.5220 -35.5220 -35.5154 -35.5154 -35.5061 -35.5061 -35.3231 -35.3231 -35.3048 -35.3048 -14.1784 -14.1784 -14.0337 -14.0337 -13.8654 -13.8654 -13.7220 -13.7220 -12.1296 -12.1296 -2.6416 -2.6416 -2.1005 -2.1005 -1.8277 -1.8277 -0.9841 -0.9841 1.0437 1.0437 1.3873 1.3873 1.5706 1.5706 1.6192 1.6192 1.8038 1.8038 2.4335 2.4335 2.5169 2.5169 2.7030 2.7030 2.8393 2.8393 2.9843 2.9843 3.0370 3.0370 9.5137 9.5137 9.6586 9.6586 11.6628 11.6628 13.3988 13.3988 13.8342 13.8342 14.1231 14.1231 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 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 0.4491-0.0812 ( 5532 PWs) bands (ev): -68.8593 -68.8593 -68.8581 -68.8581 -68.6538 -68.6538 -35.8122 -35.8122 -35.8079 -35.8079 -35.6069 -35.6069 -35.5320 -35.5320 -35.5290 -35.5290 -35.5172 -35.5172 -35.5081 -35.5081 -35.3306 -35.3306 -35.3048 -35.3048 -13.9704 -13.9704 -13.8805 -13.8805 -13.7660 -13.7660 -13.6910 -13.6910 -11.9678 -11.9678 -2.2404 -2.2404 -1.9663 -1.9663 -1.7323 -1.7323 -1.2359 -1.2359 0.4670 0.4670 0.7864 0.7864 1.0546 1.0546 1.1850 1.1850 1.4506 1.4506 2.2015 2.2015 2.2936 2.2936 2.4540 2.4540 2.7527 2.7527 2.8686 2.8686 2.8933 2.8933 10.4143 10.4143 10.4646 10.4646 12.1847 12.1847 12.6876 12.6876 13.3630 13.3630 14.2835 14.2835 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 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 0.5132-0.0812 ( 5548 PWs) bands (ev): -68.8586 -68.8586 -68.8579 -68.8579 -68.6533 -68.6533 -35.8131 -35.8131 -35.8108 -35.8108 -35.6090 -35.6090 -35.5340 -35.5340 -35.5301 -35.5301 -35.5186 -35.5186 -35.5120 -35.5120 -35.3334 -35.3334 -35.3063 -35.3063 -13.8383 -13.8383 -13.7885 -13.7885 -13.7255 -13.7255 -13.6946 -13.6946 -11.8767 -11.8767 -1.9299 -1.9299 -1.8483 -1.8483 -1.6771 -1.6771 -1.4093 -1.4093 0.5355 0.5355 0.7394 0.7394 1.0476 1.0476 1.1395 1.1395 1.4216 1.4216 1.6356 1.6356 1.8612 1.8612 2.0248 2.0248 2.2901 2.2901 2.3401 2.3401 2.9295 2.9295 11.2273 11.2273 11.3169 11.3169 12.2952 12.2952 12.5478 12.5478 13.7475 13.7475 14.1843 14.1844 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 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 4.1864 ev ! total energy = -547.78318215 Ry Harris-Foulkes estimate = -547.78318215 Ry estimated scf accuracy < 7.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -435.98767719 Ry hartree contribution = 234.42096462 Ry xc contribution = -93.52941847 Ry ewald contribution = -252.68705112 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file Mg3H4O5.save init_run : 1.48s CPU 1.54s WALL ( 1 calls) electrons : 81.82s CPU 83.12s WALL ( 1 calls) Called by init_run: wfcinit : 1.33s CPU 1.36s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 72.48s CPU 73.61s WALL ( 15 calls) sum_band : 8.95s CPU 9.08s WALL ( 15 calls) v_of_rho : 0.09s CPU 0.08s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.08s CPU 0.08s WALL ( 16 calls) newd : 0.19s CPU 0.21s WALL ( 16 calls) mix_rho : 0.06s CPU 0.06s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.18s WALL ( 961 calls) cegterg : 71.14s CPU 72.12s WALL ( 465 calls) Called by sum_band: sum_band:bec : 0.30s CPU 0.35s WALL ( 465 calls) addusdens : 0.18s CPU 0.18s WALL ( 15 calls) Called by *egterg: h_psi : 39.93s CPU 40.65s WALL ( 2274 calls) s_psi : 1.58s CPU 1.59s WALL ( 2274 calls) g_psi : 0.12s CPU 0.11s WALL ( 1778 calls) cdiaghg : 21.18s CPU 21.49s WALL ( 2243 calls) cegterg:over : 3.13s CPU 3.06s WALL ( 1778 calls) cegterg:upda : 2.77s CPU 2.79s WALL ( 1778 calls) cegterg:last : 0.91s CPU 0.90s WALL ( 465 calls) cdiaghg:chol : 1.40s CPU 1.26s WALL ( 2243 calls) cdiaghg:inve : 0.69s CPU 0.83s WALL ( 2243 calls) cdiaghg:para : 1.40s CPU 1.46s WALL ( 4486 calls) Called by h_psi: h_psi:vloc : 35.63s CPU 36.23s WALL ( 2274 calls) h_psi:vnl : 4.14s CPU 4.21s WALL ( 2274 calls) add_vuspsi : 1.78s CPU 1.71s WALL ( 2274 calls) General routines calbec : 3.21s CPU 3.33s WALL ( 2739 calls) fft : 0.12s CPU 0.15s WALL ( 480 calls) ffts : 0.03s CPU 0.02s WALL ( 124 calls) fftw : 39.37s CPU 40.05s WALL ( 441148 calls) interpolate : 0.07s CPU 0.07s WALL ( 124 calls) Parallel routines fft_scatter : 13.23s CPU 13.44s WALL ( 441752 calls) PWSCF : 1m26.40s CPU 1m28.82s WALL This run was terminated on: 18:38:19 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=