Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 6:53:19 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 26 7 2873 1292 191 Max 46 27 8 2880 1319 198 Sum 3285 1933 545 207099 93837 13939 bravais-lattice index = 14 lattice parameter (alat) = 9.5299 a.u. unit-cell volume = 2644.7624 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 278.0000 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)= 9.529888 celldm(2)= 1.630379 celldm(3)= 1.874281 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.630379 0.000000 ) a(3) = ( 0.000000 0.000000 1.874281 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.613354 -0.000000 ) b(3) = ( 0.000000 0.000000 0.533538 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) K 9.00 39.09830 K( 1.00) Rb 9.00 85.46780 Rb( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8151894 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9371406 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8151894 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9371406 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8151894 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9371406 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8151894 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9371406 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1778460), wk = 0.0370370 k( 3) = ( 0.0000000 0.2044515 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.2044515 0.1778460), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1778460), wk = 0.0740741 k( 7) = ( 0.1666667 0.2044515 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.2044515 0.1778460), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1778460), wk = 0.0740741 k( 11) = ( 0.3333333 0.2044515 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.2044515 0.1778460), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1778460), wk = 0.0370370 k( 15) = ( -0.5000000 0.2044515 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.2044515 0.1778460), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 207099 G-vectors FFT dimensions: ( 54, 90, 96) Smooth grid: 93837 G-vectors FFT dimensions: ( 40, 64, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 346, 116) NL pseudopotentials 1.08 Mb ( 173, 408) Each V/rho on FFT grid 0.15 Mb ( 9720) Each G-vector array 0.02 Mb ( 2880) G-vector shells 0.01 Mb ( 1463) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.45 Mb ( 346, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.44 Mb ( 408, 2, 116) Arrays for rho mixing 1.19 Mb ( 9720, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 95.83314, renormalised to 96.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 13.9 secs per-process dynamical memory: 67.2 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 26.6 secs total energy = -555.84972055 Ry Harris-Foulkes estimate = -556.85823884 Ry estimated scf accuracy < 1.35636520 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 4.8 total cpu time spent up to now is 39.7 secs total energy = -556.19159458 Ry Harris-Foulkes estimate = -556.86115455 Ry estimated scf accuracy < 1.41442262 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 2.1 total cpu time spent up to now is 49.0 secs total energy = -556.48537973 Ry Harris-Foulkes estimate = -556.48594584 Ry estimated scf accuracy < 0.01102907 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.15E-05, avg # of iterations = 11.6 total cpu time spent up to now is 70.8 secs total energy = -556.48976278 Ry Harris-Foulkes estimate = -556.49000616 Ry estimated scf accuracy < 0.00043575 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-07, avg # of iterations = 4.2 total cpu time spent up to now is 84.1 secs total energy = -556.48983905 Ry Harris-Foulkes estimate = -556.48985330 Ry estimated scf accuracy < 0.00003234 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-08, avg # of iterations = 2.0 total cpu time spent up to now is 95.4 secs total energy = -556.48984285 Ry Harris-Foulkes estimate = -556.48984565 Ry estimated scf accuracy < 0.00000628 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-09, avg # of iterations = 2.0 total cpu time spent up to now is 106.1 secs total energy = -556.48984413 Ry Harris-Foulkes estimate = -556.48984406 Ry estimated scf accuracy < 0.00000017 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-10, avg # of iterations = 3.0 total cpu time spent up to now is 119.1 secs total energy = -556.48984420 Ry Harris-Foulkes estimate = -556.48984420 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-11, avg # of iterations = 2.2 total cpu time spent up to now is 130.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11681 PWs) bands (ev): -25.4261 -25.4261 -25.4247 -25.4247 -25.4045 -25.4045 -25.4045 -25.4045 -22.5279 -22.5279 -22.5176 -22.5176 -22.5158 -22.5158 -22.5048 -22.5048 -9.2074 -9.2074 -9.1812 -9.1812 -9.1588 -9.1588 -9.1192 -9.1192 -8.9716 -8.9716 -8.9552 -8.9552 -8.9202 -8.9202 -8.8939 -8.8939 -8.8729 -8.8729 -8.8656 -8.8656 -8.8312 -8.8312 -8.8250 -8.8250 -7.2965 -7.2965 -7.2946 -7.2946 -7.2818 -7.2818 -7.1849 -7.1849 -6.5782 -6.5782 -6.5531 -6.5531 -6.4801 -6.4801 -6.3861 -6.3861 -6.3689 -6.3689 -6.3073 -6.3073 -6.2971 -6.2971 -6.2749 -6.2749 -5.8915 -5.8915 -5.6021 -5.6021 -5.5128 -5.5128 -5.5037 -5.5037 2.9748 2.9748 3.0140 3.0140 3.3104 3.3104 3.3805 3.3805 3.4633 3.4633 3.5447 3.5447 3.5947 3.5947 3.6276 3.6276 3.6899 3.6899 3.7244 3.7244 3.7886 3.7886 3.8349 3.8349 6.1658 6.1658 7.5384 7.5384 8.2016 8.2016 8.3294 8.3294 8.3449 8.3450 8.4280 8.4280 8.7037 8.7037 8.9171 8.9171 8.9424 8.9425 9.3976 9.3977 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1778 ( 11716 PWs) bands (ev): -25.4258 -25.4258 -25.4251 -25.4251 -25.4045 -25.4045 -25.4045 -25.4045 -22.5266 -22.5266 -22.5227 -22.5227 -22.5106 -22.5106 -22.5063 -22.5063 -9.2020 -9.2020 -9.1891 -9.1891 -9.1467 -9.1467 -9.1276 -9.1276 -8.9663 -8.9663 -8.9587 -8.9587 -8.9111 -8.9111 -8.8954 -8.8954 -8.8794 -8.8794 -8.8666 -8.8666 -8.8306 -8.8306 -8.8272 -8.8272 -7.3024 -7.3024 -7.2972 -7.2972 -7.2536 -7.2536 -7.2083 -7.2083 -6.5644 -6.5644 -6.5468 -6.5468 -6.4892 -6.4892 -6.4399 -6.4399 -6.3488 -6.3488 -6.3286 -6.3286 -6.2933 -6.2933 -6.2816 -6.2816 -5.7852 -5.7852 -5.6431 -5.6431 -5.5200 -5.5200 -5.5102 -5.5102 3.0753 3.0753 3.1214 3.1214 3.2714 3.2714 3.3360 3.3360 3.3853 3.3853 3.4504 3.4504 3.5505 3.5505 3.5778 3.5778 3.7172 3.7172 3.7427 3.7427 3.7873 3.7873 3.8057 3.8057 6.7011 6.7011 7.6540 7.6540 7.9347 7.9347 8.2455 8.2455 8.2619 8.2619 8.4377 8.4377 8.4472 8.4472 8.6639 8.6639 9.0112 9.0112 9.0173 9.0173 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2045-0.0000 ( 11758 PWs) bands (ev): -25.4257 -25.4257 -25.4251 -25.4251 -25.4046 -25.4046 -25.4046 -25.4046 -22.5253 -22.5253 -22.5202 -22.5202 -22.5131 -22.5131 -22.5076 -22.5076 -9.2036 -9.2036 -9.1920 -9.1920 -9.1452 -9.1452 -9.1271 -9.1271 -8.9678 -8.9678 -8.9606 -8.9606 -8.9096 -8.9096 -8.8975 -8.8975 -8.8713 -8.8713 -8.8656 -8.8656 -8.8315 -8.8315 -8.8287 -8.8287 -7.2957 -7.2957 -7.2850 -7.2850 -7.2621 -7.2621 -7.2159 -7.2159 -6.5650 -6.5650 -6.5160 -6.5160 -6.4906 -6.4906 -6.4390 -6.4390 -6.3763 -6.3763 -6.3387 -6.3387 -6.3017 -6.3017 -6.2924 -6.2924 -5.7488 -5.7488 -5.5938 -5.5938 -5.5588 -5.5588 -5.5311 -5.5311 2.9732 2.9732 3.0345 3.0345 3.1124 3.1124 3.4264 3.4264 3.5379 3.5379 3.5534 3.5534 3.5908 3.5908 3.6423 3.6423 3.6542 3.6542 3.6978 3.6978 3.7108 3.7108 3.7813 3.7813 6.8413 6.8413 7.8715 7.8715 7.9697 7.9697 8.1857 8.1857 8.2868 8.2868 8.5508 8.5508 8.8768 8.8768 8.9212 8.9212 9.0041 9.0041 9.1528 9.1528 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2045 0.1778 ( 11711 PWs) bands (ev): -25.4255 -25.4255 -25.4252 -25.4252 -25.4046 -25.4046 -25.4046 -25.4046 -22.5245 -22.5245 -22.5222 -22.5222 -22.5110 -22.5110 -22.5085 -22.5085 -9.1983 -9.1983 -9.1916 -9.1916 -9.1426 -9.1426 -9.1328 -9.1328 -8.9635 -8.9635 -8.9598 -8.9598 -8.9043 -8.9043 -8.8952 -8.8952 -8.8809 -8.8809 -8.8721 -8.8721 -8.8302 -8.8302 -8.8284 -8.8284 -7.2910 -7.2910 -7.2857 -7.2857 -7.2547 -7.2547 -7.2311 -7.2311 -6.5489 -6.5489 -6.5164 -6.5164 -6.4983 -6.4983 -6.4673 -6.4673 -6.3715 -6.3715 -6.3543 -6.3543 -6.2918 -6.2918 -6.2876 -6.2876 -5.6957 -5.6957 -5.6145 -5.6145 -5.5578 -5.5578 -5.5422 -5.5422 3.0148 3.0148 3.0596 3.0596 3.1017 3.1017 3.2315 3.2315 3.5458 3.5458 3.5966 3.5966 3.6124 3.6124 3.6467 3.6467 3.6720 3.6720 3.7081 3.7081 3.7298 3.7298 3.7622 3.7622 7.2016 7.2016 7.8659 7.8659 8.1104 8.1104 8.1785 8.1785 8.3586 8.3586 8.4365 8.4365 8.5539 8.5540 8.7558 8.7558 8.9093 8.9093 8.9504 8.9504 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 11725 PWs) bands (ev): -25.4245 -25.4245 -25.4232 -25.4232 -25.4057 -25.4057 -25.4057 -25.4057 -22.5268 -22.5268 -22.5164 -22.5164 -22.5164 -22.5164 -22.5053 -22.5053 -9.2107 -9.2107 -9.1912 -9.1912 -9.1607 -9.1607 -9.1304 -9.1304 -8.9882 -8.9882 -8.9551 -8.9551 -8.9123 -8.9123 -8.8981 -8.8981 -8.8767 -8.8767 -8.8632 -8.8632 -8.8331 -8.8331 -8.8270 -8.8270 -7.2989 -7.2989 -7.2841 -7.2841 -7.2748 -7.2748 -7.2018 -7.2018 -6.5925 -6.5925 -6.5180 -6.5180 -6.4836 -6.4836 -6.4098 -6.4098 -6.3723 -6.3723 -6.3613 -6.3613 -6.3024 -6.3024 -6.2799 -6.2799 -5.7716 -5.7716 -5.5755 -5.5755 -5.5465 -5.5465 -5.5289 -5.5289 3.0258 3.0258 3.1026 3.1026 3.3189 3.3189 3.4157 3.4157 3.4369 3.4369 3.5198 3.5198 3.5443 3.5443 3.6375 3.6375 3.6400 3.6400 3.6551 3.6551 3.6924 3.6924 3.7524 3.7524 6.6243 6.6243 7.7752 7.7752 8.2833 8.2833 8.3325 8.3325 8.4155 8.4155 8.4508 8.4508 8.5507 8.5507 8.6564 8.6564 9.0461 9.0461 9.2190 9.2190 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1778 ( 11749 PWs) bands (ev): -25.4242 -25.4242 -25.4236 -25.4236 -25.4057 -25.4057 -25.4057 -25.4057 -22.5256 -22.5256 -22.5219 -22.5219 -22.5108 -22.5108 -22.5067 -22.5067 -9.2073 -9.2073 -9.1956 -9.1956 -9.1522 -9.1522 -9.1374 -9.1374 -8.9819 -8.9819 -8.9573 -8.9573 -8.9126 -8.9126 -8.8945 -8.8945 -8.8755 -8.8755 -8.8657 -8.8657 -8.8338 -8.8338 -8.8310 -8.8310 -7.3021 -7.3021 -7.2906 -7.2906 -7.2535 -7.2535 -7.2200 -7.2200 -6.5756 -6.5756 -6.5241 -6.5241 -6.4894 -6.4894 -6.4583 -6.4583 -6.3713 -6.3713 -6.3350 -6.3350 -6.3008 -6.3008 -6.2820 -6.2820 -5.7100 -5.7100 -5.6111 -5.6111 -5.5439 -5.5439 -5.5336 -5.5336 3.1020 3.1020 3.1700 3.1700 3.2820 3.2820 3.3515 3.3515 3.3855 3.3855 3.4689 3.4689 3.5395 3.5395 3.5896 3.5896 3.6364 3.6364 3.6627 3.6627 3.7243 3.7243 3.7592 3.7592 7.0531 7.0531 7.8573 7.8573 8.0808 8.0808 8.1987 8.1987 8.3211 8.3211 8.3969 8.3969 8.4709 8.4709 8.4939 8.4939 9.0179 9.0179 9.0789 9.0789 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2045-0.0000 ( 11722 PWs) bands (ev): -25.4240 -25.4240 -25.4235 -25.4235 -25.4058 -25.4058 -25.4058 -25.4058 -22.5242 -22.5242 -22.5190 -22.5190 -22.5136 -22.5136 -22.5081 -22.5081 -9.2120 -9.2120 -9.1931 -9.1931 -9.1537 -9.1537 -9.1359 -9.1359 -8.9921 -8.9921 -8.9507 -8.9507 -8.9076 -8.9076 -8.8994 -8.8994 -8.8754 -8.8754 -8.8627 -8.8627 -8.8360 -8.8360 -8.8282 -8.8282 -7.2906 -7.2906 -7.2806 -7.2806 -7.2604 -7.2604 -7.2242 -7.2242 -6.5790 -6.5790 -6.4932 -6.4932 -6.4811 -6.4811 -6.4466 -6.4466 -6.3849 -6.3849 -6.3589 -6.3589 -6.3149 -6.3149 -6.2940 -6.2940 -5.6941 -5.6941 -5.5930 -5.5930 -5.5662 -5.5662 -5.5372 -5.5372 3.0573 3.0573 3.0877 3.0877 3.1219 3.1219 3.2940 3.2940 3.5337 3.5337 3.5559 3.5559 3.5974 3.5974 3.6222 3.6222 3.6327 3.6327 3.6740 3.6740 3.7017 3.7017 3.7236 3.7236 7.1362 7.1362 8.0537 8.0537 8.0669 8.0669 8.2693 8.2693 8.3746 8.3746 8.5430 8.5430 8.7626 8.7626 8.7721 8.7721 9.0557 9.0557 9.1616 9.1616 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2045 0.1778 ( 11726 PWs) bands (ev): -25.4239 -25.4239 -25.4236 -25.4236 -25.4058 -25.4058 -25.4058 -25.4058 -22.5235 -22.5235 -22.5212 -22.5212 -22.5114 -22.5114 -22.5089 -22.5089 -9.2052 -9.2052 -9.1948 -9.1948 -9.1509 -9.1509 -9.1419 -9.1419 -8.9812 -8.9812 -8.9584 -8.9584 -8.9076 -8.9076 -8.8981 -8.8981 -8.8765 -8.8765 -8.8684 -8.8684 -8.8332 -8.8332 -8.8290 -8.8290 -7.2912 -7.2912 -7.2835 -7.2835 -7.2525 -7.2525 -7.2350 -7.2350 -6.5630 -6.5630 -6.5172 -6.5172 -6.4807 -6.4807 -6.4628 -6.4628 -6.3769 -6.3769 -6.3591 -6.3591 -6.3061 -6.3061 -6.2941 -6.2941 -5.6579 -5.6579 -5.6013 -5.6013 -5.5677 -5.5677 -5.5487 -5.5487 3.0598 3.0598 3.1177 3.1177 3.1431 3.1431 3.1949 3.1949 3.4999 3.4999 3.5439 3.5439 3.6036 3.6036 3.6182 3.6182 3.6538 3.6538 3.6831 3.6831 3.7223 3.7223 3.7413 3.7413 7.4438 7.4438 7.9621 7.9621 8.1856 8.1856 8.2263 8.2263 8.3754 8.3754 8.5199 8.5199 8.5680 8.5680 8.6321 8.6321 8.9064 8.9064 8.9693 8.9693 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 11734 PWs) bands (ev): -25.4200 -25.4200 -25.4191 -25.4191 -25.4092 -25.4092 -25.4090 -25.4090 -22.5241 -22.5241 -22.5181 -22.5181 -22.5133 -22.5133 -22.5069 -22.5069 -9.2151 -9.2151 -9.2089 -9.2089 -9.1735 -9.1735 -9.1572 -9.1572 -8.9900 -8.9900 -8.9520 -8.9520 -8.9290 -8.9290 -8.9083 -8.9083 -8.8723 -8.8723 -8.8584 -8.8584 -8.8426 -8.8426 -8.8273 -8.8273 -7.2948 -7.2948 -7.2807 -7.2807 -7.2623 -7.2623 -7.2332 -7.2332 -6.5894 -6.5894 -6.5276 -6.5276 -6.4596 -6.4596 -6.4238 -6.4238 -6.3971 -6.3971 -6.3899 -6.3899 -6.3015 -6.3015 -6.2888 -6.2888 -5.6191 -5.6191 -5.6140 -5.6140 -5.5932 -5.5932 -5.5034 -5.5034 3.1163 3.1163 3.1379 3.1379 3.2312 3.2312 3.3621 3.3621 3.3881 3.3881 3.4451 3.4451 3.5780 3.5780 3.5805 3.5805 3.6264 3.6264 3.6582 3.6582 3.6955 3.6955 3.7009 3.7009 7.5362 7.5362 8.1025 8.1025 8.1184 8.1184 8.1309 8.1309 8.4703 8.4703 8.5012 8.5012 8.5394 8.5394 8.6905 8.6905 9.0494 9.0494 9.2485 9.2485 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1778 ( 11710 PWs) bands (ev): -25.4197 -25.4197 -25.4194 -25.4194 -25.4092 -25.4092 -25.4090 -25.4090 -22.5232 -22.5232 -22.5205 -22.5205 -22.5108 -22.5108 -22.5080 -22.5080 -9.2138 -9.2138 -9.2064 -9.2064 -9.1719 -9.1719 -9.1634 -9.1634 -8.9824 -8.9824 -8.9553 -8.9553 -8.9289 -8.9289 -8.9122 -8.9122 -8.8693 -8.8693 -8.8559 -8.8559 -8.8430 -8.8430 -8.8288 -8.8288 -7.2950 -7.2950 -7.2839 -7.2839 -7.2582 -7.2582 -7.2439 -7.2439 -6.5688 -6.5688 -6.5273 -6.5273 -6.4933 -6.4933 -6.4642 -6.4642 -6.3853 -6.3853 -6.3537 -6.3537 -6.2999 -6.2999 -6.2888 -6.2888 -5.6288 -5.6288 -5.6114 -5.6114 -5.5607 -5.5607 -5.5155 -5.5155 3.0350 3.0350 3.0611 3.0611 3.3412 3.3412 3.4076 3.4076 3.4252 3.4252 3.4905 3.4905 3.5253 3.5253 3.5693 3.5693 3.6273 3.6273 3.6481 3.6481 3.6794 3.6794 3.6991 3.6991 7.7452 7.7452 8.0195 8.0195 8.0475 8.0475 8.0876 8.0876 8.2114 8.2114 8.5059 8.5059 8.6072 8.6072 8.7085 8.7085 9.1190 9.1190 9.1959 9.1959 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2045-0.0000 ( 11715 PWs) bands (ev): -25.4197 -25.4197 -25.4193 -25.4193 -25.4092 -25.4092 -25.4091 -25.4091 -22.5214 -22.5214 -22.5160 -22.5160 -22.5153 -22.5153 -22.5097 -22.5097 -9.2212 -9.2212 -9.1984 -9.1984 -9.1789 -9.1789 -9.1611 -9.1611 -8.9946 -8.9946 -8.9471 -8.9471 -8.9309 -8.9309 -8.9095 -8.9095 -8.8685 -8.8685 -8.8560 -8.8560 -8.8385 -8.8385 -8.8325 -8.8325 -7.2836 -7.2836 -7.2730 -7.2730 -7.2598 -7.2598 -7.2420 -7.2420 -6.5729 -6.5729 -6.5057 -6.5057 -6.4643 -6.4643 -6.4431 -6.4431 -6.3944 -6.3944 -6.3780 -6.3780 -6.3213 -6.3213 -6.3080 -6.3080 -5.6124 -5.6124 -5.6002 -5.6002 -5.5897 -5.5897 -5.5296 -5.5296 3.0688 3.0688 3.1299 3.1299 3.1943 3.1943 3.3044 3.3044 3.3572 3.3572 3.5571 3.5571 3.5803 3.5803 3.5992 3.5992 3.6405 3.6405 3.6585 3.6585 3.6686 3.6686 3.6899 3.6899 7.7668 7.7668 8.1221 8.1221 8.2691 8.2691 8.3211 8.3211 8.4945 8.4945 8.5991 8.5991 8.6668 8.6668 8.7118 8.7118 9.0980 9.0980 9.2096 9.2096 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2045 0.1778 ( 11723 PWs) bands (ev): -25.4196 -25.4196 -25.4194 -25.4194 -25.4092 -25.4092 -25.4091 -25.4091 -22.5208 -22.5208 -22.5187 -22.5187 -22.5126 -22.5126 -22.5105 -22.5105 -9.2138 -9.2138 -9.2016 -9.2016 -9.1766 -9.1766 -9.1678 -9.1678 -8.9821 -8.9821 -8.9560 -8.9560 -8.9282 -8.9282 -8.9160 -8.9160 -8.8656 -8.8656 -8.8570 -8.8570 -8.8384 -8.8384 -8.8316 -8.8316 -7.2867 -7.2867 -7.2803 -7.2803 -7.2540 -7.2540 -7.2464 -7.2464 -6.5608 -6.5608 -6.5249 -6.5249 -6.4743 -6.4743 -6.4568 -6.4568 -6.3811 -6.3811 -6.3623 -6.3623 -6.3202 -6.3202 -6.3094 -6.3094 -5.6117 -5.6117 -5.5944 -5.5944 -5.5747 -5.5747 -5.5397 -5.5397 3.0450 3.0450 3.1014 3.1014 3.1627 3.1627 3.2582 3.2582 3.4629 3.4629 3.5233 3.5233 3.5942 3.5942 3.6087 3.6087 3.6512 3.6512 3.6651 3.6651 3.6820 3.6820 3.6999 3.6999 7.9005 7.9005 8.0681 8.0681 8.2040 8.2040 8.2116 8.2116 8.3172 8.3172 8.5548 8.5548 8.5976 8.5976 8.6583 8.6583 9.1760 9.1760 9.3589 9.3589 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 11736 PWs) bands (ev): -25.4143 -25.4143 -25.4143 -25.4143 -25.4139 -25.4139 -25.4139 -25.4139 -22.5209 -22.5209 -22.5209 -22.5209 -22.5097 -22.5097 -22.5097 -22.5097 -9.2166 -9.2166 -9.2166 -9.2166 -9.1778 -9.1778 -9.1778 -9.1778 -8.9672 -8.9672 -8.9672 -8.9672 -8.9283 -8.9283 -8.9283 -8.9283 -8.8632 -8.8632 -8.8632 -8.8632 -8.8361 -8.8361 -8.8361 -8.8361 -7.2886 -7.2886 -7.2886 -7.2886 -7.2515 -7.2515 -7.2515 -7.2515 -6.5667 -6.5667 -6.5667 -6.5667 -6.4285 -6.4285 -6.4285 -6.4285 -6.3973 -6.3973 -6.3973 -6.3973 -6.2973 -6.2973 -6.2973 -6.2973 -5.6546 -5.6546 -5.6546 -5.6546 -5.4990 -5.4990 -5.4990 -5.4990 3.0693 3.0693 3.0693 3.0693 3.2430 3.2430 3.2430 3.2430 3.4828 3.4828 3.4828 3.4828 3.5775 3.5775 3.5775 3.5775 3.6667 3.6667 3.6667 3.6667 3.6970 3.6970 3.6970 3.6970 7.9666 7.9666 7.9666 7.9666 8.1798 8.1798 8.1798 8.1798 8.4529 8.4529 8.4529 8.4529 8.6450 8.6450 8.6450 8.6450 9.1517 9.1517 9.1517 9.1517 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1778 ( 11698 PWs) bands (ev): -25.4143 -25.4143 -25.4143 -25.4143 -25.4139 -25.4139 -25.4139 -25.4139 -22.5209 -22.5209 -22.5209 -22.5209 -22.5097 -22.5097 -22.5097 -22.5097 -9.2118 -9.2118 -9.2109 -9.2109 -9.1848 -9.1848 -9.1827 -9.1827 -8.9667 -8.9667 -8.9549 -8.9549 -8.9402 -8.9402 -8.9311 -8.9311 -8.8645 -8.8645 -8.8599 -8.8599 -8.8350 -8.8350 -8.8317 -8.8317 -7.2889 -7.2889 -7.2814 -7.2814 -7.2619 -7.2619 -7.2587 -7.2587 -6.5547 -6.5547 -6.5450 -6.5450 -6.4830 -6.4830 -6.4745 -6.4745 -6.3729 -6.3729 -6.3648 -6.3648 -6.2989 -6.2989 -6.2932 -6.2932 -5.6480 -5.6480 -5.6452 -5.6452 -5.4998 -5.4998 -5.4964 -5.4964 2.9596 2.9596 2.9602 2.9602 3.3430 3.3430 3.3600 3.3600 3.5119 3.5119 3.5387 3.5387 3.5812 3.5812 3.5959 3.5959 3.6444 3.6444 3.6506 3.6506 3.6577 3.6577 3.6759 3.6759 7.9141 7.9141 7.9154 7.9154 8.0436 8.0436 8.0500 8.0500 8.4914 8.4914 8.4951 8.4951 8.7541 8.7541 8.7585 8.7585 9.2048 9.2048 9.2064 9.2064 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2045 0.0000 ( 11696 PWs) bands (ev): -25.4142 -25.4142 -25.4142 -25.4142 -25.4140 -25.4140 -25.4140 -25.4140 -22.5181 -22.5181 -22.5181 -22.5181 -22.5125 -22.5125 -22.5125 -22.5125 -9.2138 -9.2138 -9.2138 -9.2138 -9.1843 -9.1843 -9.1843 -9.1843 -8.9700 -8.9700 -8.9700 -8.9700 -8.9284 -8.9284 -8.9284 -8.9284 -8.8550 -8.8550 -8.8550 -8.8550 -8.8394 -8.8394 -8.8394 -8.8394 -7.2754 -7.2754 -7.2754 -7.2754 -7.2565 -7.2565 -7.2565 -7.2565 -6.5389 -6.5389 -6.5389 -6.5389 -6.4609 -6.4609 -6.4609 -6.4609 -6.3741 -6.3741 -6.3741 -6.3741 -6.3220 -6.3220 -6.3220 -6.3220 -5.6185 -5.6185 -5.6185 -5.6185 -5.5379 -5.5379 -5.5379 -5.5379 3.0999 3.0999 3.0999 3.0999 3.1860 3.1860 3.1860 3.1860 3.5189 3.5189 3.5189 3.5189 3.5889 3.5889 3.5889 3.5889 3.6446 3.6446 3.6446 3.6446 3.6628 3.6628 3.6628 3.6628 8.1836 8.1836 8.1836 8.1836 8.2357 8.2357 8.2357 8.2357 8.5806 8.5806 8.5806 8.5806 8.6360 8.6360 8.6360 8.6360 9.2437 9.2437 9.2437 9.2437 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2045 0.1778 ( 11752 PWs) bands (ev): -25.4142 -25.4142 -25.4142 -25.4142 -25.4140 -25.4140 -25.4140 -25.4140 -22.5181 -22.5181 -22.5181 -22.5181 -22.5125 -22.5125 -22.5125 -22.5125 -9.2095 -9.2095 -9.2069 -9.2069 -9.1922 -9.1922 -9.1886 -9.1886 -8.9615 -8.9615 -8.9590 -8.9590 -8.9380 -8.9380 -8.9368 -8.9368 -8.8570 -8.8570 -8.8522 -8.8522 -8.8395 -8.8395 -8.8372 -8.8372 -7.2811 -7.2811 -7.2766 -7.2766 -7.2575 -7.2575 -7.2574 -7.2574 -6.5464 -6.5464 -6.5285 -6.5285 -6.4766 -6.4766 -6.4718 -6.4718 -6.3675 -6.3675 -6.3644 -6.3644 -6.3232 -6.3232 -6.3187 -6.3187 -5.6139 -5.6139 -5.6115 -5.6115 -5.5385 -5.5385 -5.5346 -5.5346 3.0236 3.0236 3.0248 3.0248 3.2036 3.2036 3.2100 3.2100 3.5511 3.5511 3.5775 3.5775 3.6006 3.6006 3.6098 3.6098 3.6284 3.6284 3.6470 3.6470 3.6678 3.6678 3.6777 3.6777 8.0972 8.0972 8.1037 8.1037 8.1693 8.1693 8.1787 8.1787 8.4814 8.4814 8.4879 8.4879 8.6006 8.6006 8.6126 8.6126 9.4254 9.4255 9.4269 9.4269 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.0907 ev ! total energy = -556.48984421 Ry Harris-Foulkes estimate = -556.48984421 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -145.11984307 Ry hartree contribution = 102.97959279 Ry xc contribution = -143.30039013 Ry ewald contribution = -371.04920379 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file KRbS.save init_run : 4.68s CPU 4.94s WALL ( 1 calls) electrons : 115.11s CPU 116.37s WALL ( 1 calls) Called by init_run: wfcinit : 4.16s CPU 4.28s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 98.42s CPU 99.42s WALL ( 9 calls) sum_band : 14.51s CPU 14.66s WALL ( 9 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.11s CPU 0.11s WALL ( 10 calls) newd : 2.06s CPU 2.09s WALL ( 10 calls) mix_rho : 0.10s CPU 0.10s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.17s WALL ( 304 calls) cegterg : 95.46s CPU 96.38s WALL ( 144 calls) Called by sum_band: sum_band:bec : 2.15s CPU 2.15s WALL ( 144 calls) addusdens : 1.13s CPU 1.14s WALL ( 9 calls) Called by *egterg: h_psi : 59.17s CPU 60.04s WALL ( 759 calls) s_psi : 5.58s CPU 5.57s WALL ( 759 calls) g_psi : 0.05s CPU 0.06s WALL ( 599 calls) cdiaghg : 25.98s CPU 26.12s WALL ( 743 calls) cegterg:over : 3.65s CPU 3.63s WALL ( 599 calls) cegterg:upda : 2.08s CPU 2.09s WALL ( 599 calls) cegterg:last : 0.76s CPU 0.77s WALL ( 144 calls) cdiaghg:chol : 1.01s CPU 1.03s WALL ( 743 calls) cdiaghg:inve : 0.76s CPU 0.80s WALL ( 743 calls) cdiaghg:para : 1.78s CPU 1.84s WALL ( 1486 calls) Called by h_psi: h_psi:vloc : 49.63s CPU 50.36s WALL ( 759 calls) h_psi:vnl : 9.46s CPU 9.58s WALL ( 759 calls) add_vuspsi : 5.06s CPU 5.07s WALL ( 759 calls) General routines calbec : 6.05s CPU 6.13s WALL ( 903 calls) fft : 0.35s CPU 0.37s WALL ( 294 calls) ffts : 0.05s CPU 0.05s WALL ( 76 calls) fftw : 56.56s CPU 57.42s WALL ( 221512 calls) interpolate : 0.14s CPU 0.14s WALL ( 76 calls) Parallel routines fft_scatter : 39.54s CPU 40.04s WALL ( 221882 calls) PWSCF : 2m 8.10s CPU 2m17.28s WALL This run was terminated on: 6:55:37 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=