Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:28:18 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 51 50 13 3432 3354 477 Max 53 51 14 3438 3373 488 Sum 1867 1813 499 123645 121047 17483 bravais-lattice index = 14 lattice parameter (alat) = 9.1172 a.u. unit-cell volume = 1255.0563 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.117172 celldm(2)= 1.000000 celldm(3)= 1.912283 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 1.912283 ) 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 0.522935 ) 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) P 5.00 30.97380 P( 1.00) Sb 5.00 121.76000 Sb( 1.00) Cs 9.00 132.90550 Cs( 1.00) 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 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 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 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 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 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_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1743117), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1743117), wk = 0.0408163 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1743117), wk = 0.0408163 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1743117), wk = 0.0408163 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1743117), wk = 0.0408163 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0408163 k( 12) = ( 0.1428571 0.4123930 0.1743117), wk = 0.0408163 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1743117), wk = 0.0408163 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1743117), wk = 0.0408163 k( 17) = ( 0.0000000 -0.1649572 0.1743117), wk = 0.0408163 k( 18) = ( 0.0000000 -0.3299144 0.1743117), wk = 0.0408163 k( 19) = ( 0.0000000 -0.4948717 0.1743117), wk = 0.0408163 k( 20) = ( -0.1428571 -0.2474358 0.1743117), wk = 0.0408163 k( 21) = ( -0.1428571 0.4123930 -0.0000000), wk = 0.0408163 k( 22) = ( -0.1428571 -0.4123930 0.1743117), wk = 0.0408163 k( 23) = ( -0.1428571 0.4123930 -0.1743117), wk = 0.0408163 k( 24) = ( -0.4285714 0.0824786 -0.1743117), wk = 0.0408163 k( 25) = ( -0.1428571 -0.5773503 0.1743117), wk = 0.0408163 k( 26) = ( -0.2857143 -0.4948717 0.1743117), wk = 0.0408163 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0408163 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0408163 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0408163 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0408163 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0408163 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0408163 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0408163 k( 17) = ( 0.0000000 -0.1428571 0.3333333), wk = 0.0408163 k( 18) = ( 0.0000000 -0.2857143 0.3333333), wk = 0.0408163 k( 19) = ( 0.0000000 -0.4285714 0.3333333), wk = 0.0408163 k( 20) = ( -0.1428571 -0.1428571 0.3333333), wk = 0.0408163 k( 21) = ( -0.1428571 0.4285714 0.0000000), wk = 0.0408163 k( 22) = ( -0.1428571 -0.2857143 0.3333333), wk = 0.0408163 k( 23) = ( -0.1428571 0.4285714 -0.3333333), wk = 0.0408163 k( 24) = ( -0.4285714 0.2857143 -0.3333333), wk = 0.0408163 k( 25) = ( -0.1428571 -0.4285714 0.3333333), wk = 0.0408163 k( 26) = ( -0.2857143 -0.2857143 0.3333333), wk = 0.0408163 Dense grid: 123645 G-vectors FFT dimensions: ( 54, 54, 100) Smooth grid: 121047 G-vectors FFT dimensions: ( 54, 54, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.14 Mb ( 870, 86) NL pseudopotentials 1.83 Mb ( 435, 276) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3434) G-vector shells 0.01 Mb ( 1555) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.57 Mb ( 870, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.72 Mb ( 276, 2, 86) Arrays for rho mixing 1.07 Mb ( 8748, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 71.96090, renormalised to 72.00000 Starting wfc are 98 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 119.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 25.8 secs total energy = -345.88513685 Ry Harris-Foulkes estimate = -348.20850687 Ry estimated scf accuracy < 3.16274171 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-03, avg # of iterations = 4.0 total cpu time spent up to now is 42.4 secs total energy = -346.34182426 Ry Harris-Foulkes estimate = -348.17346414 Ry estimated scf accuracy < 3.79814487 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-03, avg # of iterations = 3.8 total cpu time spent up to now is 53.4 secs total energy = -346.88343021 Ry Harris-Foulkes estimate = -346.99930744 Ry estimated scf accuracy < 0.29680220 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-04, avg # of iterations = 4.3 total cpu time spent up to now is 72.0 secs total energy = -347.24604285 Ry Harris-Foulkes estimate = -347.31637374 Ry estimated scf accuracy < 0.18104367 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 1.1 negative rho (up, down): 9.900E-03 0.000E+00 total cpu time spent up to now is 81.5 secs total energy = -347.22953236 Ry Harris-Foulkes estimate = -347.25552519 Ry estimated scf accuracy < 0.04470559 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-05, avg # of iterations = 4.5 negative rho (up, down): 1.692E-02 0.000E+00 total cpu time spent up to now is 100.6 secs total energy = -347.28436606 Ry Harris-Foulkes estimate = -347.29493209 Ry estimated scf accuracy < 0.08992363 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-05, avg # of iterations = 1.3 negative rho (up, down): 4.682E-05 0.000E+00 total cpu time spent up to now is 110.1 secs total energy = -347.27542967 Ry Harris-Foulkes estimate = -347.28546946 Ry estimated scf accuracy < 0.06388332 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-05, avg # of iterations = 2.0 total cpu time spent up to now is 121.3 secs total energy = -347.25467266 Ry Harris-Foulkes estimate = -347.28177114 Ry estimated scf accuracy < 0.05743595 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-05, avg # of iterations = 4.2 total cpu time spent up to now is 134.0 secs total energy = -347.26650840 Ry Harris-Foulkes estimate = -347.26636239 Ry estimated scf accuracy < 0.00023525 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.27E-07, avg # of iterations = 5.3 total cpu time spent up to now is 155.2 secs total energy = -347.26768819 Ry Harris-Foulkes estimate = -347.26800313 Ry estimated scf accuracy < 0.00088679 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-07, avg # of iterations = 4.6 total cpu time spent up to now is 169.7 secs total energy = -347.26777604 Ry Harris-Foulkes estimate = -347.26779586 Ry estimated scf accuracy < 0.00005217 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-08, avg # of iterations = 2.3 total cpu time spent up to now is 180.2 secs total energy = -347.26777504 Ry Harris-Foulkes estimate = -347.26778190 Ry estimated scf accuracy < 0.00001868 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-08, avg # of iterations = 4.0 total cpu time spent up to now is 194.1 secs total energy = -347.26777830 Ry Harris-Foulkes estimate = -347.26778105 Ry estimated scf accuracy < 0.00000406 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-09, avg # of iterations = 4.3 total cpu time spent up to now is 209.9 secs total energy = -347.26777950 Ry Harris-Foulkes estimate = -347.26778000 Ry estimated scf accuracy < 0.00000098 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 3.0 total cpu time spent up to now is 221.4 secs total energy = -347.26777954 Ry Harris-Foulkes estimate = -347.26777966 Ry estimated scf accuracy < 0.00000018 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-10, avg # of iterations = 4.0 total cpu time spent up to now is 237.8 secs total energy = -347.26777965 Ry Harris-Foulkes estimate = -347.26777967 Ry estimated scf accuracy < 0.00000004 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-11, avg # of iterations = 2.0 total cpu time spent up to now is 247.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15139 PWs) bands (ev): -17.8654 -17.8654 -17.2229 -17.2229 -14.9801 -14.9801 -14.9526 -14.9526 -14.6009 -14.6009 -14.5962 -14.5962 -14.3133 -14.3133 -13.9563 -13.9563 -13.3427 -13.3427 -8.1969 -8.1969 -5.7012 -5.7012 -4.0750 -4.0750 -3.9494 -3.9494 -2.2305 -2.2305 -2.2201 -2.2201 -2.1969 -2.1969 -1.3166 -1.3166 -0.8535 -0.8535 -0.7448 -0.7448 -0.7047 -0.7047 -0.2204 -0.2204 0.1510 0.1510 0.1588 0.1588 0.7709 0.7709 0.8019 0.8019 0.9224 0.9224 1.2863 1.2863 1.7407 1.7407 1.7576 1.7576 1.8022 1.8022 1.8503 1.8503 1.9174 1.9174 2.9730 2.9730 3.0264 3.0264 3.1446 3.1446 3.1584 3.1584 6.9570 6.9570 10.4917 10.4917 10.6771 10.6771 11.4085 11.4085 11.4671 11.4671 11.8273 11.8273 12.1094 12.1207 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 0.1743 ( 15116 PWs) bands (ev): -17.8642 -17.8642 -17.2255 -17.2255 -14.9801 -14.9801 -14.9526 -14.9526 -14.6009 -14.6009 -14.5962 -14.5962 -14.2431 -14.2431 -14.0510 -14.0510 -13.3163 -13.3163 -8.1985 -8.1985 -5.6964 -5.6964 -4.0742 -4.0742 -3.9490 -3.9490 -2.3028 -2.3028 -2.2256 -2.2256 -2.1417 -2.1417 -1.3079 -1.3079 -0.8825 -0.8825 -0.8195 -0.8195 -0.6960 -0.6960 -0.0166 -0.0166 0.1799 0.1799 0.1834 0.1834 0.7423 0.7423 0.7637 0.7637 0.8574 0.8574 1.3488 1.3488 1.7060 1.7060 1.7272 1.7272 1.7880 1.7880 1.8513 1.8513 1.8858 1.8858 2.8419 2.8419 2.8729 2.8729 3.2818 3.2818 3.3163 3.3163 7.0483 7.0483 10.0825 10.0825 11.1276 11.1276 11.4219 11.4219 11.5176 11.5176 11.6364 11.6364 12.2441 12.2442 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 0.1650-0.0000 ( 15145 PWs) bands (ev): -17.7921 -17.7921 -17.1819 -17.1819 -15.1612 -15.1612 -14.9943 -14.9943 -14.6962 -14.6962 -14.5925 -14.5925 -14.2372 -14.2372 -13.9307 -13.9307 -13.3496 -13.3496 -8.0248 -8.0248 -5.5537 -5.5537 -4.1879 -4.1879 -3.9161 -3.9161 -2.3842 -2.3842 -2.2511 -2.2511 -2.1403 -2.1403 -1.2762 -1.2762 -0.8928 -0.8928 -0.8161 -0.8161 -0.7667 -0.7667 -0.0421 -0.0421 0.0427 0.0427 0.1525 0.1525 0.7097 0.7097 0.8552 0.8552 1.0667 1.0667 1.3099 1.3099 1.5708 1.5708 1.7144 1.7144 1.7490 1.7490 1.8375 1.8375 2.0162 2.0162 2.9314 2.9314 3.0005 3.0005 3.1423 3.1423 3.1610 3.1610 7.1261 7.1261 10.4924 10.4924 10.8661 10.8661 11.3778 11.3778 11.6158 11.6158 11.8291 11.8291 11.9926 11.9932 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 0.1650 0.1743 ( 15126 PWs) bands (ev): -17.7909 -17.7909 -17.1843 -17.1843 -15.1603 -15.1603 -14.9943 -14.9943 -14.6958 -14.6958 -14.5925 -14.5925 -14.1801 -14.1801 -14.0079 -14.0079 -13.3294 -13.3294 -8.0251 -8.0251 -5.5512 -5.5512 -4.1895 -4.1895 -3.9162 -3.9162 -2.3842 -2.3842 -2.2661 -2.2661 -2.1348 -2.1348 -1.2569 -1.2569 -1.0309 -1.0309 -0.8448 -0.8448 -0.6175 -0.6175 -0.0011 -0.0011 0.0663 0.0663 0.1868 0.1868 0.6881 0.6881 0.8403 0.8403 1.0459 1.0459 1.3710 1.3710 1.4948 1.4948 1.6483 1.6483 1.7433 1.7433 1.8387 1.8387 2.0565 2.0565 2.8389 2.8389 2.8930 2.8930 3.2240 3.2240 3.2832 3.2832 7.1727 7.1727 10.3110 10.3110 11.0914 11.0914 11.4205 11.4205 11.5623 11.5623 11.7271 11.7271 12.0247 12.0248 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 0.3299-0.0000 ( 15112 PWs) bands (ev): -17.5885 -17.5885 -17.0969 -17.0969 -15.5328 -15.5328 -15.0546 -15.0546 -14.9292 -14.9292 -14.5843 -14.5843 -14.1085 -14.1085 -13.8956 -13.8956 -13.3757 -13.3757 -7.5796 -7.5796 -5.2923 -5.2923 -4.4190 -4.4190 -3.7319 -3.7319 -2.7637 -2.7637 -2.3349 -2.3349 -2.0650 -2.0650 -1.2522 -1.2522 -0.9720 -0.9720 -0.8980 -0.8980 -0.7795 -0.7795 -0.1364 -0.1364 0.0030 0.0030 0.2228 0.2228 0.7044 0.7044 0.9450 0.9450 1.0692 1.0692 1.2048 1.2048 1.4232 1.4232 1.6408 1.6408 1.6758 1.6758 2.0208 2.0208 2.1999 2.1999 2.8135 2.8135 2.9933 2.9933 3.1490 3.1490 3.1668 3.1668 7.3770 7.3770 10.6749 10.6749 10.9812 10.9812 11.3575 11.3575 11.6067 11.6067 12.0181 12.0181 12.3856 12.3856 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 0.3299 0.1743 ( 15156 PWs) bands (ev): -17.5876 -17.5876 -17.0984 -17.0984 -15.5324 -15.5324 -15.0546 -15.0546 -14.9291 -14.9291 -14.5843 -14.5843 -14.0836 -14.0836 -13.9260 -13.9260 -13.3701 -13.3701 -7.5777 -7.5777 -5.2947 -5.2947 -4.4207 -4.4207 -3.7321 -3.7321 -2.7616 -2.7616 -2.3286 -2.3286 -2.0734 -2.0734 -1.2771 -1.2771 -1.0555 -1.0555 -0.8726 -0.8726 -0.6357 -0.6357 -0.1087 -0.1087 -0.0621 -0.0621 0.2511 0.2511 0.6243 0.6243 0.9301 0.9301 1.1318 1.1318 1.2029 1.2029 1.3984 1.3984 1.5753 1.5753 1.7515 1.7515 1.9666 1.9666 2.2478 2.2478 2.8426 2.8426 2.9509 2.9509 3.1215 3.1215 3.2156 3.2156 7.3717 7.3717 10.6936 10.6936 10.9370 10.9370 11.4620 11.4620 11.6924 11.6924 12.0357 12.0357 12.1099 12.1099 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 0.4949-0.0000 ( 15128 PWs) bands (ev): -17.3228 -17.3228 -17.0911 -17.0911 -15.8139 -15.8139 -15.1369 -15.1369 -15.0937 -15.0937 -14.5812 -14.5812 -14.0083 -14.0083 -13.8893 -13.8893 -13.4078 -13.4078 -7.0978 -7.0978 -5.4648 -5.4648 -4.0553 -4.0553 -3.5760 -3.5760 -3.3278 -3.3278 -2.3908 -2.3908 -2.0715 -2.0715 -1.3298 -1.3298 -0.9791 -0.9791 -0.9161 -0.9161 -0.6929 -0.6929 -0.2016 -0.2016 -0.0680 -0.0680 0.1058 0.1058 0.5779 0.5779 0.9298 0.9298 1.1550 1.1550 1.2552 1.2552 1.4090 1.4090 1.5679 1.5679 1.5937 1.5937 2.2179 2.2179 2.3971 2.3971 2.7192 2.7192 3.0377 3.0377 3.1178 3.1178 3.1746 3.1746 7.4575 7.4575 10.7989 10.7989 11.0471 11.0471 11.4828 11.4828 11.8330 11.8330 11.9437 11.9437 12.3806 12.3806 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 0.4949 0.1743 ( 15171 PWs) bands (ev): -17.3224 -17.3224 -17.0915 -17.0915 -15.8140 -15.8140 -15.1376 -15.1376 -15.0938 -15.0938 -14.5812 -14.5812 -14.0155 -14.0155 -13.8760 -13.8760 -13.4132 -13.4132 -7.0977 -7.0977 -5.4596 -5.4596 -4.0647 -4.0647 -3.5731 -3.5731 -3.3336 -3.3336 -2.4056 -2.4056 -2.0651 -2.0651 -1.3146 -1.3146 -0.9604 -0.9604 -0.8649 -0.8649 -0.7205 -0.7205 -0.2569 -0.2569 -0.1175 -0.1175 0.2004 0.2004 0.6442 0.6442 0.8153 0.8153 1.1609 1.1609 1.2013 1.2013 1.4294 1.4294 1.4679 1.4679 1.7298 1.7298 2.1861 2.1861 2.4286 2.4286 2.8204 2.8204 2.9687 2.9687 3.0739 3.0739 3.1958 3.1958 7.4620 7.4620 10.7221 10.7221 10.9255 10.9255 11.5692 11.5692 11.8821 11.8821 12.2063 12.2063 12.4876 12.4876 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 = 0.1429 0.2474-0.0000 ( 15141 PWs) bands (ev): -17.6531 -17.6531 -17.1167 -17.1167 -15.4365 -15.4365 -15.0625 -15.0625 -14.7903 -14.7903 -14.6387 -14.6387 -14.1363 -14.1363 -13.9020 -13.9020 -13.3673 -13.3673 -7.7138 -7.7138 -5.3045 -5.3045 -4.4572 -4.4572 -3.7658 -3.7658 -2.6048 -2.6048 -2.3151 -2.3151 -2.1003 -2.1003 -1.2475 -1.2475 -0.9850 -0.9850 -0.8742 -0.8742 -0.7645 -0.7645 -0.1500 -0.1500 0.1051 0.1051 0.1672 0.1672 0.7508 0.7508 0.8620 0.8620 1.1102 1.1102 1.2449 1.2449 1.4233 1.4233 1.6524 1.6524 1.7452 1.7452 1.9331 1.9331 2.1352 2.1352 2.8501 2.8501 2.9967 2.9967 3.1271 3.1271 3.1793 3.1793 7.3237 7.3237 10.5926 10.5926 11.0259 11.0259 11.3396 11.3396 11.6785 11.6785 11.8553 11.8553 12.1870 12.1870 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 = 0.1429 0.2474 0.1743 ( 15166 PWs) bands (ev): -17.6521 -17.6521 -17.1186 -17.1186 -15.4361 -15.4361 -15.0625 -15.0625 -14.7905 -14.7905 -14.6378 -14.6378 -14.0875 -14.0875 -13.9644 -13.9644 -13.3540 -13.3540 -7.7127 -7.7127 -5.3057 -5.3057 -4.4593 -4.4593 -3.7672 -3.7672 -2.5904 -2.5904 -2.3049 -2.3049 -2.1188 -2.1188 -1.2558 -1.2558 -1.0780 -1.0780 -0.8643 -0.8643 -0.6679 -0.6679 -0.1078 -0.1078 0.0669 0.0669 0.1942 0.1942 0.7158 0.7158 0.8509 0.8509 1.1376 1.1376 1.3012 1.3012 1.3460 1.3460 1.6109 1.6109 1.7397 1.7397 1.9532 1.9532 2.1738 2.1738 2.8164 2.8164 2.9500 2.9500 3.1526 3.1526 3.2242 3.2242 7.3156 7.3156 10.6439 10.6439 11.0899 11.0899 11.3906 11.3906 11.6130 11.6130 11.8099 11.8099 12.1894 12.1895 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 = 0.1429 0.4124-0.0000 ( 15193 PWs) bands (ev): -17.4127 -17.4127 -17.0580 -17.0580 -15.7811 -15.7811 -15.1336 -15.1336 -14.9506 -14.9506 -14.6635 -14.6635 -14.0226 -14.0226 -13.8841 -13.8841 -13.4014 -13.4014 -7.2254 -7.2254 -5.1588 -5.1588 -4.6229 -4.6229 -3.5625 -3.5625 -2.9509 -2.9509 -2.3785 -2.3785 -2.1195 -2.1195 -1.3051 -1.3051 -1.0932 -1.0932 -0.8171 -0.8171 -0.7252 -0.7252 -0.2243 -0.2243 -0.0423 -0.0423 0.1419 0.1419 0.5688 0.5688 1.0390 1.0390 1.1274 1.1274 1.2257 1.2257 1.4497 1.4497 1.5546 1.5546 1.6529 1.6529 2.1550 2.1550 2.3133 2.3133 2.7636 2.7636 3.0081 3.0081 3.1315 3.1315 3.1771 3.1771 7.4442 7.4442 10.8233 10.8233 11.0545 11.0545 11.3746 11.3746 11.7923 11.7923 11.9787 11.9787 12.4586 12.4589 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 = 0.1429 0.4124 0.1743 ( 15163 PWs) bands (ev): -17.4121 -17.4121 -17.0589 -17.0589 -15.7810 -15.7810 -15.1341 -15.1341 -14.9507 -14.9507 -14.6633 -14.6633 -14.0090 -14.0090 -13.8983 -13.8983 -13.4004 -13.4004 -7.2238 -7.2238 -5.1615 -5.1615 -4.6259 -4.6259 -3.5647 -3.5647 -2.9401 -2.9401 -2.3853 -2.3853 -2.1168 -2.1168 -1.3020 -1.3020 -1.0471 -1.0471 -0.8463 -0.8463 -0.7494 -0.7494 -0.1850 -0.1850 -0.1269 -0.1269 0.1877 0.1877 0.6206 0.6206 0.9488 0.9488 1.1182 1.1182 1.2390 1.2390 1.4288 1.4288 1.5256 1.5256 1.7302 1.7302 2.1507 2.1507 2.3383 2.3383 2.8411 2.8411 3.0005 3.0005 3.0640 3.0640 3.1667 3.1667 7.4308 7.4308 10.8454 10.8454 10.9664 10.9664 11.5022 11.5022 11.8049 11.8049 12.0574 12.0574 12.3623 12.3624 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 = 0.1429 0.5774-0.0000 ( 15181 PWs) bands (ev): -17.2120 -17.2120 -17.1039 -17.1039 -15.9416 -15.9416 -15.1555 -15.1555 -15.0429 -15.0429 -14.6669 -14.6669 -13.9626 -13.9626 -13.8897 -13.8897 -13.4217 -13.4217 -6.9227 -6.9227 -5.3992 -5.3992 -4.3131 -4.3131 -3.6353 -3.6353 -3.0863 -3.0863 -2.4140 -2.4140 -2.1505 -2.1505 -1.3309 -1.3309 -1.1192 -1.1192 -0.8183 -0.8183 -0.6919 -0.6919 -0.2414 -0.2414 -0.0840 -0.0840 0.0071 0.0071 0.5497 0.5497 1.0456 1.0456 1.2228 1.2228 1.3354 1.3354 1.3628 1.3628 1.5321 1.5321 1.5787 1.5787 2.2606 2.2606 2.4104 2.4104 2.7142 2.7142 3.0659 3.0659 3.1023 3.1023 3.1669 3.1669 7.4607 7.4607 10.9152 10.9152 11.0927 11.0927 11.4526 11.4526 11.7835 11.7835 12.1687 12.1687 12.2930 12.2930 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 = 0.1429 0.5774 0.1743 ( 15183 PWs) bands (ev): -17.2119 -17.2119 -17.1040 -17.1040 -15.9416 -15.9416 -15.1563 -15.1563 -15.0430 -15.0430 -14.6669 -14.6669 -13.9668 -13.9668 -13.8824 -13.8824 -13.4239 -13.4239 -6.9242 -6.9242 -5.3917 -5.3917 -4.3260 -4.3260 -3.6344 -3.6344 -3.0806 -3.0806 -2.4391 -2.4391 -2.1334 -2.1334 -1.2816 -1.2816 -1.0519 -1.0519 -0.8384 -0.8384 -0.7789 -0.7789 -0.3165 -0.3165 -0.1582 -0.1582 0.1354 0.1354 0.6875 0.6875 0.9371 0.9371 1.1656 1.1656 1.2460 1.2460 1.4105 1.4105 1.4740 1.4740 1.7222 1.7222 2.2599 2.2599 2.4249 2.4249 2.8385 2.8385 2.9776 2.9776 3.0393 3.0393 3.1835 3.1835 7.4663 7.4663 10.8128 10.8128 11.0486 11.0486 11.5567 11.5567 11.8360 11.8360 12.0649 12.0649 12.4251 12.4252 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 = 0.2857 0.4949-0.0000 ( 15233 PWs) bands (ev): -17.1968 -17.1968 -17.0594 -17.0594 -16.0316 -16.0316 -15.1420 -15.1420 -14.9288 -14.9288 -14.8086 -14.8086 -13.9366 -13.9366 -13.8876 -13.8876 -13.4303 -13.4303 -6.8418 -6.8418 -5.0573 -5.0573 -4.8455 -4.8455 -3.6611 -3.6611 -2.7636 -2.7636 -2.4633 -2.4633 -2.2545 -2.2545 -1.3053 -1.3053 -1.1927 -1.1927 -0.8090 -0.8090 -0.7209 -0.7209 -0.2566 -0.2566 -0.1206 -0.1206 -0.0307 -0.0307 0.5742 0.5742 1.1807 1.1807 1.2560 1.2560 1.3248 1.3248 1.4274 1.4274 1.4759 1.4759 1.5556 1.5556 2.2966 2.2966 2.3605 2.3605 2.7293 2.7293 3.0670 3.0670 3.1118 3.1118 3.1553 3.1553 7.4596 7.4596 11.0136 11.0136 11.2425 11.2425 11.4114 11.4114 11.6260 11.6260 11.9403 11.9403 12.4059 12.4059 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 = 0.2857 0.4949 0.1743 ( 15191 PWs) bands (ev): -17.1965 -17.1965 -17.0597 -17.0597 -16.0314 -16.0314 -15.1427 -15.1427 -14.9290 -14.9290 -14.8086 -14.8086 -13.9293 -13.9293 -13.8948 -13.8948 -13.4296 -13.4296 -6.8423 -6.8423 -5.0556 -5.0556 -4.8516 -4.8516 -3.6624 -3.6624 -2.7520 -2.7520 -2.4555 -2.4555 -2.2602 -2.2602 -1.2629 -1.2629 -1.1427 -1.1427 -0.8624 -0.8624 -0.8038 -0.8038 -0.2874 -0.2874 -0.1683 -0.1683 0.0396 0.0396 0.7179 0.7179 1.0789 1.0789 1.1306 1.1306 1.2841 1.2841 1.4085 1.4085 1.5643 1.5643 1.6652 1.6652 2.3020 2.3020 2.3652 2.3652 2.8377 2.8377 3.0012 3.0012 3.0689 3.0689 3.1349 3.1349 7.4625 7.4625 10.9704 10.9704 11.1882 11.1882 11.4774 11.4774 11.6735 11.6735 11.9272 11.9272 12.2687 12.2687 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 = 0.0000-0.1650 0.1743 ( 15126 PWs) bands (ev): -17.7909 -17.7909 -17.1843 -17.1843 -15.1605 -15.1605 -14.9943 -14.9943 -14.6964 -14.6964 -14.5925 -14.5925 -14.1703 -14.1703 -14.0186 -14.0186 -13.3276 -13.3276 -8.0254 -8.0254 -5.5508 -5.5508 -4.1891 -4.1891 -3.9154 -3.9154 -2.3928 -2.3928 -2.2544 -2.2544 -2.1407 -2.1407 -1.2688 -1.2688 -1.0037 -1.0037 -0.8408 -0.8408 -0.6571 -0.6571 0.0408 0.0408 0.0933 0.0933 0.1491 0.1491 0.6918 0.6918 0.8310 0.8310 1.0469 1.0469 1.3507 1.3507 1.4954 1.4954 1.6673 1.6673 1.7446 1.7446 1.8490 1.8490 2.0433 2.0433 2.8303 2.8303 2.8917 2.8917 3.2125 3.2125 3.3014 3.3014 7.1731 7.1731 10.3372 10.3372 11.0517 11.0517 11.3951 11.3951 11.5768 11.5768 11.7517 11.7518 12.0432 12.0435 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 = 0.0000-0.3299 0.1743 ( 15156 PWs) bands (ev): -17.5876 -17.5876 -17.0985 -17.0985 -15.5328 -15.5328 -15.0546 -15.0546 -14.9291 -14.9291 -14.5843 -14.5843 -14.0491 -14.0491 -13.9674 -13.9674 -13.3626 -13.3626 -7.5794 -7.5794 -5.2902 -5.2902 -4.4209 -4.4209 -3.7295 -3.7295 -2.7644 -2.7644 -2.3514 -2.3514 -2.0633 -2.0633 -1.2731 -1.2731 -1.0131 -1.0131 -0.8605 -0.8605 -0.7352 -0.7352 -0.1319 -0.1319 0.1012 0.1012 0.1610 0.1610 0.6689 0.6689 0.9651 0.9651 1.0430 1.0430 1.2315 1.2315 1.3666 1.3666 1.5832 1.5832 1.7515 1.7515 1.9929 1.9929 2.2383 2.2383 2.8139 2.8139 2.9368 2.9368 3.0986 3.0986 3.2680 3.2680 7.3711 7.3711 10.8707 10.8707 10.9954 10.9954 11.2218 11.2218 11.5268 11.5268 12.0268 12.0268 12.3345 12.3345 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 = 0.0000-0.4949 0.1743 ( 15171 PWs) bands (ev): -17.3223 -17.3223 -17.0916 -17.0916 -15.8142 -15.8142 -15.1374 -15.1374 -15.0937 -15.0937 -14.5812 -14.5812 -13.9940 -13.9940 -13.9033 -13.9033 -13.4073 -13.4073 -7.0998 -7.0998 -5.4547 -5.4547 -4.0655 -4.0655 -3.5720 -3.5720 -3.3338 -3.3338 -2.4240 -2.4240 -2.0580 -2.0580 -1.2911 -1.2911 -0.9734 -0.9734 -0.8602 -0.8602 -0.7397 -0.7397 -0.2864 -0.2864 -0.0456 -0.0456 0.1595 0.1595 0.6942 0.6942 0.8018 0.8018 1.1263 1.1263 1.2234 1.2234 1.4145 1.4145 1.4664 1.4664 1.7364 1.7364 2.1904 2.1904 2.4294 2.4294 2.8168 2.8168 2.9325 2.9325 3.0652 3.0652 3.2345 3.2345 7.4608 7.4608 10.7580 10.7580 10.9905 10.9905 11.5202 11.5202 11.8352 11.8352 12.1363 12.1363 12.4209 12.4209 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 =-0.1429-0.2474 0.1743 ( 15166 PWs) bands (ev): -17.6521 -17.6521 -17.1186 -17.1186 -15.4360 -15.4360 -15.0625 -15.0625 -14.7905 -14.7905 -14.6381 -14.6381 -14.0875 -14.0875 -13.9640 -13.9640 -13.3541 -13.3541 -7.7130 -7.7130 -5.3048 -5.3048 -4.4575 -4.4575 -3.7638 -3.7638 -2.6082 -2.6082 -2.3273 -2.3273 -2.0961 -2.0961 -1.2466 -1.2466 -1.0769 -1.0769 -0.8659 -0.8659 -0.6470 -0.6470 -0.1038 -0.1038 0.0463 0.0463 0.1962 0.1962 0.7479 0.7479 0.8411 0.8411 1.1749 1.1749 1.2233 1.2233 1.3542 1.3542 1.6499 1.6499 1.7194 1.7194 1.9154 1.9154 2.1829 2.1829 2.8590 2.8590 2.8919 2.8919 3.1248 3.1248 3.2829 3.2829 7.3334 7.3334 10.7266 10.7266 10.9251 10.9251 11.3803 11.3803 11.5705 11.5705 11.8261 11.8261 12.1648 12.1648 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 =-0.1429 0.4124-0.0000 ( 15193 PWs) bands (ev): -17.4127 -17.4127 -17.0582 -17.0582 -15.7803 -15.7803 -15.1383 -15.1383 -14.9446 -14.9446 -14.6657 -14.6657 -14.0219 -14.0219 -13.8846 -13.8846 -13.4014 -13.4014 -7.2239 -7.2239 -5.1921 -5.1921 -4.5638 -4.5638 -3.6124 -3.6124 -2.9160 -2.9160 -2.4002 -2.4002 -2.1121 -2.1121 -1.2877 -1.2877 -1.1013 -1.1013 -0.8296 -0.8296 -0.7161 -0.7161 -0.2951 -0.2951 0.0241 0.0241 0.1295 0.1295 0.6696 0.6696 0.9288 0.9288 1.0976 1.0976 1.2560 1.2560 1.4652 1.4652 1.5484 1.5484 1.6704 1.6704 2.1655 2.1655 2.3005 2.3005 2.7510 2.7510 3.0308 3.0308 3.1107 3.1107 3.1840 3.1840 7.4466 7.4466 10.9161 10.9161 10.9949 10.9949 11.3041 11.3041 11.7881 11.7881 12.0129 12.0129 12.3608 12.3608 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 =-0.1429-0.4124 0.1743 ( 15163 PWs) bands (ev): -17.4120 -17.4120 -17.0590 -17.0590 -15.7811 -15.7811 -15.1339 -15.1339 -14.9507 -14.9507 -14.6633 -14.6633 -13.9859 -13.9859 -13.9256 -13.9256 -13.3960 -13.3960 -7.2255 -7.2255 -5.1551 -5.1551 -4.6274 -4.6274 -3.5607 -3.5607 -2.9480 -2.9480 -2.4063 -2.4063 -2.1066 -2.1066 -1.2865 -1.2865 -1.0710 -1.0710 -0.8534 -0.8534 -0.7424 -0.7424 -0.1989 -0.1989 -0.0184 -0.0184 0.1308 0.1308 0.6598 0.6598 0.9550 0.9550 1.0612 1.0612 1.2366 1.2366 1.4537 1.4537 1.5198 1.5198 1.6972 1.6972 2.1406 2.1406 2.3532 2.3532 2.8055 2.8055 2.9209 2.9209 3.1001 3.1001 3.2507 3.2507 7.4408 7.4408 10.8598 10.8598 11.1234 11.1234 11.4375 11.4375 11.5840 11.5840 12.0135 12.0135 12.2828 12.2828 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 =-0.1429 0.4124-0.1743 ( 15163 PWs) bands (ev): -17.4119 -17.4119 -17.0592 -17.0592 -15.7804 -15.7804 -15.1386 -15.1386 -14.9447 -14.9447 -14.6654 -14.6654 -13.9854 -13.9854 -13.9263 -13.9263 -13.3959 -13.3959 -7.2237 -7.2237 -5.1886 -5.1886 -4.5709 -4.5709 -3.6124 -3.6124 -2.9134 -2.9134 -2.3979 -2.3979 -2.1162 -2.1162 -1.2876 -1.2876 -1.0671 -1.0671 -0.8258 -0.8258 -0.7577 -0.7577 -0.2839 -0.2839 -0.0501 -0.0501 0.2017 0.2017 0.7468 0.7468 0.8448 0.8448 1.1175 1.1175 1.2082 1.2082 1.4074 1.4074 1.6003 1.6003 1.6922 1.6922 2.1775 2.1775 2.3180 2.3180 2.8159 2.8159 3.0040 3.0040 3.0417 3.0417 3.2022 3.2022 7.4321 7.4321 10.8941 10.8941 11.1328 11.1328 11.3179 11.3179 11.7570 11.7570 11.9718 11.9718 12.3125 12.3125 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 =-0.4286 0.0825-0.1743 ( 15163 PWs) bands (ev): -17.4120 -17.4120 -17.0591 -17.0591 -15.7802 -15.7802 -15.1386 -15.1386 -14.9448 -14.9448 -14.6657 -14.6657 -14.0089 -14.0089 -13.8979 -13.8979 -13.4006 -13.4006 -7.2227 -7.2227 -5.1937 -5.1937 -4.5658 -4.5658 -3.6099 -3.6099 -2.9276 -2.9276 -2.3760 -2.3760 -2.1251 -2.1251 -1.3091 -1.3091 -1.0748 -1.0748 -0.8473 -0.8473 -0.7132 -0.7132 -0.2116 -0.2116 -0.0987 -0.0987 0.2120 0.2120 0.7503 0.7503 0.8174 0.8174 1.0803 1.0803 1.2241 1.2241 1.4821 1.4821 1.5637 1.5637 1.6538 1.6538 2.1577 2.1577 2.3353 2.3353 2.8015 2.8015 2.9491 2.9491 3.1186 3.1186 3.2142 3.2142 7.4439 7.4439 10.8464 10.8464 11.0243 11.0243 11.5067 11.5067 11.7437 11.7437 11.9267 11.9268 12.2217 12.2217 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 =-0.1429-0.5774 0.1743 ( 15183 PWs) bands (ev): -17.2119 -17.2119 -17.1040 -17.1040 -15.9416 -15.9416 -15.1562 -15.1562 -15.0430 -15.0430 -14.6670 -14.6670 -13.9666 -13.9666 -13.8824 -13.8824 -13.4239 -13.4239 -6.9241 -6.9241 -5.3926 -5.3926 -4.3264 -4.3264 -3.6360 -3.6360 -3.0722 -3.0722 -2.4245 -2.4245 -2.1486 -2.1486 -1.3180 -1.3180 -1.0881 -1.0881 -0.8383 -0.8383 -0.7531 -0.7531 -0.2481 -0.2481 -0.0719 -0.0719 0.0793 0.0793 0.6250 0.6250 0.9020 0.9020 1.2296 1.2296 1.2553 1.2553 1.3851 1.3851 1.4819 1.4819 1.6985 1.6985 2.2504 2.2504 2.4384 2.4384 2.7585 2.7585 2.9785 2.9785 3.1045 3.1045 3.2041 3.2041 7.4633 7.4633 10.8492 10.8492 11.0362 11.0362 11.5491 11.5491 11.9748 11.9748 12.0947 12.0947 12.1973 12.1973 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 =-0.2857-0.4949 0.1743 ( 15191 PWs) bands (ev): -17.1965 -17.1965 -17.0597 -17.0597 -16.0314 -16.0314 -15.1427 -15.1427 -14.9291 -14.9291 -14.8087 -14.8087 -13.9294 -13.9294 -13.8945 -13.8945 -13.4297 -13.4297 -6.8420 -6.8420 -5.0577 -5.0577 -4.8529 -4.8529 -3.6636 -3.6636 -2.7238 -2.7238 -2.4318 -2.4318 -2.2979 -2.2979 -1.3029 -1.3029 -1.1865 -1.1865 -0.8617 -0.8617 -0.7927 -0.7927 -0.2112 -0.2112 -0.0870 -0.0870 0.0374 0.0374 0.6059 0.6059 1.0684 1.0684 1.1626 1.1626 1.3182 1.3182 1.4238 1.4238 1.5535 1.5535 1.5998 1.5998 2.3076 2.3076 2.3831 2.3831 2.7274 2.7274 3.0228 3.0228 3.1233 3.1233 3.1739 3.1739 7.4530 7.4530 10.9973 10.9973 11.2297 11.2297 11.5671 11.5671 11.7159 11.7159 11.9403 11.9403 12.1034 12.1034 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 4.9129 ev ! total energy = -347.26777965 Ry Harris-Foulkes estimate = -347.26777965 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -230.79814585 Ry hartree contribution = 153.66567515 Ry xc contribution = -88.50252101 Ry ewald contribution = -181.63278795 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file CsSbxPO4x2.save init_run : 4.32s CPU 4.52s WALL ( 1 calls) electrons : 237.93s CPU 240.89s WALL ( 1 calls) Called by init_run: wfcinit : 3.62s CPU 3.67s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 207.34s CPU 209.84s WALL ( 17 calls) sum_band : 26.85s CPU 27.03s WALL ( 17 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 18 calls) v_h : 0.00s CPU 0.01s WALL ( 18 calls) v_xc : 0.10s CPU 0.10s WALL ( 18 calls) newd : 3.56s CPU 3.63s WALL ( 18 calls) mix_rho : 0.15s CPU 0.15s WALL ( 17 calls) Called by c_bands: init_us_2 : 1.14s CPU 1.25s WALL ( 910 calls) cegterg : 192.49s CPU 193.92s WALL ( 442 calls) Called by sum_band: sum_band:bec : 2.12s CPU 2.10s WALL ( 442 calls) addusdens : 1.74s CPU 1.78s WALL ( 17 calls) Called by *egterg: h_psi : 125.97s CPU 127.06s WALL ( 2050 calls) s_psi : 9.72s CPU 9.59s WALL ( 2050 calls) g_psi : 0.43s CPU 0.40s WALL ( 1582 calls) cdiaghg : 27.62s CPU 28.00s WALL ( 2024 calls) cegterg:over : 10.65s CPU 10.74s WALL ( 1582 calls) cegterg:upda : 9.91s CPU 9.81s WALL ( 1582 calls) cegterg:last : 3.96s CPU 3.99s WALL ( 491 calls) cdiaghg:chol : 1.63s CPU 1.69s WALL ( 2024 calls) cdiaghg:inve : 1.33s CPU 1.16s WALL ( 2024 calls) cdiaghg:para : 1.95s CPU 2.17s WALL ( 4048 calls) Called by h_psi: h_psi:vloc : 102.12s CPU 103.13s WALL ( 2050 calls) h_psi:vnl : 23.28s CPU 23.33s WALL ( 2050 calls) add_vuspsi : 12.26s CPU 12.31s WALL ( 2050 calls) General routines calbec : 14.56s CPU 14.60s WALL ( 2492 calls) fft : 0.18s CPU 0.23s WALL ( 542 calls) ffts : 0.06s CPU 0.05s WALL ( 140 calls) fftw : 113.20s CPU 114.34s WALL ( 530116 calls) interpolate : 0.13s CPU 0.11s WALL ( 140 calls) Parallel routines fft_scatter : 33.04s CPU 33.45s WALL ( 530798 calls) PWSCF : 4m 9.12s CPU 4m16.43s WALL This run was terminated on: 17:32:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=