Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:37:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 125 73 20 7095 3115 452 Max 126 74 21 7099 3152 455 Sum 4521 2635 725 255495 112977 16335 bravais-lattice index = 14 lattice parameter (alat) = 12.9862 a.u. unit-cell volume = 2594.4812 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 47.0000 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)= 12.986197 celldm(2)= 1.045111 celldm(3)= 1.177386 celldm(4)= -0.045014 celldm(5)= -0.249197 celldm(6)= -0.084026 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.087816 1.041415 0.000000 ) a(3) = ( -0.293401 -0.077928 1.137577 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.084324 0.263694 ) b(2) = ( 0.000000 0.960232 0.065779 ) b(3) = ( 0.000000 0.000000 0.879061 ) 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 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. # 3 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) P 5.00 30.97380 P( 1.00) 2 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2930204), wk = 0.0555556 k( 3) = ( 0.0000000 0.3200774 0.0219264), wk = 0.0555556 k( 4) = ( 0.0000000 0.3200774 0.3149468), wk = 0.0555556 k( 5) = ( 0.0000000 0.3200774 -0.2710940), wk = 0.0555556 k( 6) = ( 0.2500000 0.0210810 0.0659235), wk = 0.0555556 k( 7) = ( 0.2500000 0.0210810 0.3589439), wk = 0.0555556 k( 8) = ( 0.2500000 0.0210810 -0.2270969), wk = 0.0555556 k( 9) = ( 0.2500000 0.3411584 0.0878499), wk = 0.0555556 k( 10) = ( 0.2500000 0.3411584 0.3808703), wk = 0.0555556 k( 11) = ( 0.2500000 0.3411584 -0.2051705), wk = 0.0555556 k( 12) = ( 0.2500000 -0.2989965 0.0439971), wk = 0.0555556 k( 13) = ( 0.2500000 -0.2989965 0.3370175), wk = 0.0555556 k( 14) = ( 0.2500000 -0.2989965 -0.2490233), wk = 0.0555556 k( 15) = ( -0.5000000 -0.0421619 -0.1318470), wk = 0.0277778 k( 16) = ( -0.5000000 -0.0421619 0.1611734), wk = 0.0555556 k( 17) = ( -0.5000000 0.2779155 -0.1099206), wk = 0.0555556 k( 18) = ( -0.5000000 0.2779155 0.1830998), wk = 0.0555556 k( 19) = ( -0.5000000 0.2779155 -0.4029410), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0555556 k( 9) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0555556 k( 10) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 11) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0555556 k( 12) = ( 0.2500000 -0.3333333 0.0000000), wk = 0.0555556 k( 13) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0555556 k( 14) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0277778 k( 16) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0555556 k( 17) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 18) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 255495 G-vectors FFT dimensions: ( 75, 80, 90) Smooth grid: 112977 G-vectors FFT dimensions: ( 60, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.99 Mb ( 796, 164) NL pseudopotentials 3.26 Mb ( 398, 536) Each V/rho on FFT grid 0.27 Mb ( 18000) Each G-vector array 0.05 Mb ( 7099) G-vector shells 0.05 Mb ( 7036) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.97 Mb ( 796, 656) Each subspace H/S matrix 0.41 Mb ( 164, 164) Each matrix 2.68 Mb ( 536, 2, 164) Arrays for rho mixing 2.20 Mb ( 18000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 135.99865, renormalised to 136.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 12.0 secs per-process dynamical memory: 6.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 44.7 secs total energy = -606.65321819 Ry Harris-Foulkes estimate = -609.91659122 Ry estimated scf accuracy < 4.60232723 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-03, avg # of iterations = 4.4 total cpu time spent up to now is 77.6 secs total energy = -607.58226486 Ry Harris-Foulkes estimate = -609.88653101 Ry estimated scf accuracy < 4.71471219 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-03, avg # of iterations = 4.3 total cpu time spent up to now is 98.1 secs total energy = -608.06510048 Ry Harris-Foulkes estimate = -608.21732268 Ry estimated scf accuracy < 0.38994784 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-04, avg # of iterations = 5.7 total cpu time spent up to now is 139.3 secs total energy = -608.62338812 Ry Harris-Foulkes estimate = -608.72000209 Ry estimated scf accuracy < 0.28147249 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 1.0 total cpu time spent up to now is 156.2 secs total energy = -608.59678480 Ry Harris-Foulkes estimate = -608.63488130 Ry estimated scf accuracy < 0.09776204 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-05, avg # of iterations = 3.4 total cpu time spent up to now is 185.9 secs total energy = -608.63917653 Ry Harris-Foulkes estimate = -608.64217001 Ry estimated scf accuracy < 0.00912360 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.71E-06, avg # of iterations = 6.3 total cpu time spent up to now is 209.3 secs total energy = -608.63868532 Ry Harris-Foulkes estimate = -608.64006400 Ry estimated scf accuracy < 0.00305694 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-06, avg # of iterations = 7.9 total cpu time spent up to now is 247.7 secs total energy = -608.63953379 Ry Harris-Foulkes estimate = -608.63960213 Ry estimated scf accuracy < 0.00014316 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 3.3 total cpu time spent up to now is 269.4 secs total energy = -608.63955972 Ry Harris-Foulkes estimate = -608.63956963 Ry estimated scf accuracy < 0.00001829 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-08, avg # of iterations = 4.0 total cpu time spent up to now is 298.2 secs total energy = -608.63956675 Ry Harris-Foulkes estimate = -608.63956807 Ry estimated scf accuracy < 0.00000283 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-09, avg # of iterations = 4.0 total cpu time spent up to now is 320.3 secs total energy = -608.63956724 Ry Harris-Foulkes estimate = -608.63956744 Ry estimated scf accuracy < 0.00000050 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-10, avg # of iterations = 3.7 total cpu time spent up to now is 347.1 secs total energy = -608.63956738 Ry Harris-Foulkes estimate = -608.63956745 Ry estimated scf accuracy < 0.00000022 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-10, avg # of iterations = 1.8 total cpu time spent up to now is 365.0 secs total energy = -608.63956735 Ry Harris-Foulkes estimate = -608.63956739 Ry estimated scf accuracy < 0.00000010 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-11, avg # of iterations = 3.0 total cpu time spent up to now is 391.5 secs total energy = -608.63956738 Ry Harris-Foulkes estimate = -608.63956739 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-11, avg # of iterations = 1.5 total cpu time spent up to now is 408.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14111 PWs) bands (ev): -20.6208 -20.6208 -20.5551 -20.5551 -18.7455 -18.7455 -18.6900 -18.6900 -18.5500 -18.5500 -18.5168 -18.5168 -18.3317 -18.3317 -18.3033 -18.3033 -17.2598 -17.2598 -17.2252 -17.2252 -17.2061 -17.2061 -17.1780 -17.1780 -16.2154 -16.2154 -16.1789 -16.1789 -10.5624 -10.5624 -10.5519 -10.5519 -9.1070 -9.1070 -9.1021 -9.1021 -8.5558 -8.5558 -8.4725 -8.4725 -7.6860 -7.6860 -7.5834 -7.5834 -5.7570 -5.7570 -5.7274 -5.7274 -5.5967 -5.5967 -5.5676 -5.5676 -5.5325 -5.5325 -5.5062 -5.5062 -4.9933 -4.9933 -4.7530 -4.7530 -3.3103 -3.3103 -3.2778 -3.2778 -3.1493 -3.1493 -3.0764 -3.0764 -3.0460 -3.0460 -2.9327 -2.9327 -2.0879 -2.0879 -1.9319 -1.9319 -1.8411 -1.8411 -1.7492 -1.7492 -1.5662 -1.5662 -1.2742 -1.2742 -1.0303 -1.0303 -1.0064 -1.0064 -0.7093 -0.7093 -0.6277 -0.6277 -0.6220 -0.6220 -0.4903 -0.4903 -0.3361 -0.3361 -0.1596 -0.1596 -0.1103 -0.1103 -0.0692 -0.0692 -0.0352 -0.0352 -0.0171 -0.0171 0.0153 0.0153 0.0281 0.0281 0.4194 0.4194 0.4972 0.4972 0.5634 0.5634 0.6897 0.6897 0.7847 0.7847 0.9728 0.9728 1.7600 1.7600 1.7959 1.7959 2.0989 2.0989 2.1733 2.1733 2.2931 2.2931 2.4661 2.4661 6.8088 6.8088 7.1656 7.1656 7.3156 7.3156 7.5729 7.5729 7.9956 7.9956 8.3999 8.3999 8.5765 8.5765 8.6943 8.6943 9.0856 9.0856 9.1026 9.1026 9.3536 9.3536 9.5247 9.5247 9.5550 9.5551 9.5749 9.5749 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2930 ( 14115 PWs) bands (ev): -20.6105 -20.6105 -20.5657 -20.5657 -18.7383 -18.7383 -18.6964 -18.6964 -18.5512 -18.5512 -18.5162 -18.5162 -18.3251 -18.3251 -18.3103 -18.3103 -17.2620 -17.2620 -17.2231 -17.2231 -17.2024 -17.2024 -17.1814 -17.1814 -16.2170 -16.2170 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9.3409 9.3409 9.5545 9.5545 9.6912 9.6912 9.8327 9.8327 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3201 0.0219 ( 14115 PWs) bands (ev): -20.6108 -20.6108 -20.5612 -20.5612 -18.7392 -18.7392 -18.7110 -18.7110 -18.5442 -18.5442 -18.5209 -18.5209 -18.3272 -18.3272 -18.3080 -18.3080 -17.2558 -17.2558 -17.2316 -17.2316 -17.2036 -17.2036 -17.1795 -17.1795 -16.2089 -16.2089 -16.1702 -16.1702 -10.5725 -10.5725 -10.5450 -10.5450 -9.1196 -9.1196 -9.0833 -9.0833 -8.5283 -8.5283 -8.4691 -8.4691 -7.6902 -7.6902 -7.6085 -7.6085 -5.7569 -5.7569 -5.7431 -5.7431 -5.5983 -5.5983 -5.5816 -5.5816 -5.5280 -5.5280 -5.5122 -5.5122 -4.9433 -4.9433 -4.8234 -4.8234 -3.2693 -3.2693 -3.2503 -3.2503 -3.1634 -3.1634 -3.1043 -3.1043 -3.0415 -3.0415 -2.9962 -2.9962 -2.0931 -2.0931 -1.9120 -1.9120 -1.7725 -1.7725 -1.7250 -1.7250 -1.5218 -1.5218 -1.3347 -1.3347 -1.1658 -1.1658 -1.0476 -1.0476 -0.7552 -0.7552 -0.6468 -0.6468 -0.5434 -0.5434 -0.5014 -0.5014 -0.3238 -0.3238 -0.2310 -0.2310 -0.1316 -0.1316 -0.0907 -0.0907 -0.0659 -0.0659 -0.0514 -0.0514 0.0334 0.0334 0.0742 0.0742 0.5081 0.5081 0.5751 0.5751 0.6155 0.6155 0.7278 0.7278 0.8729 0.8729 0.9768 0.9768 1.6985 1.6985 1.7911 1.7911 2.1185 2.1185 2.2840 2.2840 2.3623 2.3623 2.4854 2.4854 6.8960 6.8960 7.1006 7.1006 7.2244 7.2244 7.3367 7.3367 8.0515 8.0515 8.1151 8.1151 8.4246 8.4246 8.7724 8.7724 8.8615 8.8615 9.0920 9.0920 9.3376 9.3376 9.5368 9.5368 9.5616 9.5616 9.6795 9.6796 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3201 0.3149 ( 14116 PWs) bands (ev): -20.6037 -20.6037 -20.5682 -20.5682 -18.7421 -18.7421 -18.7083 -18.7083 -18.5458 -18.5458 -18.5205 -18.5205 -18.3218 -18.3218 -18.3128 -18.3128 -17.2541 -17.2541 -17.2315 -17.2315 -17.1953 -17.1953 -17.1892 -17.1892 -16.2098 -16.2098 -16.1693 -16.1693 -10.5731 -10.5731 -10.5412 -10.5412 -9.1117 -9.1117 -9.0885 -9.0885 -8.5080 -8.5080 -8.4726 -8.4726 -7.6915 -7.6915 -7.6254 -7.6254 -5.7614 -5.7614 -5.7462 -5.7462 -5.5942 -5.5942 -5.5888 -5.5888 -5.5285 -5.5285 -5.5126 -5.5126 -4.9473 -4.9473 -4.8521 -4.8521 -3.2819 -3.2819 -3.2305 -3.2305 -3.1227 -3.1227 -3.1061 -3.1061 -3.0400 -3.0400 -3.0047 -3.0047 -2.2292 -2.2292 -1.8895 -1.8895 -1.7436 -1.7436 -1.5766 -1.5766 -1.4871 -1.4871 -1.3697 -1.3697 -1.1849 -1.1849 -1.0828 -1.0828 -0.7401 -0.7401 -0.6308 -0.6308 -0.5803 -0.5803 -0.5490 -0.5490 -0.3403 -0.3403 -0.3034 -0.3034 -0.1367 -0.1367 -0.1070 -0.1070 -0.0679 -0.0679 -0.0161 -0.0161 0.0291 0.0291 0.0755 0.0755 0.5181 0.5181 0.5925 0.5925 0.6236 0.6236 0.7497 0.7497 0.9535 0.9535 0.9978 0.9978 1.7198 1.7198 1.8344 1.8344 2.1675 2.1675 2.2887 2.2887 2.3986 2.3986 2.4851 2.4851 6.8539 6.8539 7.0449 7.0449 7.0743 7.0743 7.2598 7.2598 7.7000 7.7000 7.9514 7.9514 8.3487 8.3487 8.5269 8.5269 8.8886 8.8886 8.9995 8.9995 9.3495 9.3495 9.4342 9.4342 9.8212 9.8212 9.9753 9.9754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3201-0.2711 ( 14112 PWs) bands (ev): -20.6077 -20.6077 -20.5639 -20.5639 -18.7534 -18.7534 -18.6983 -18.6983 -18.5449 -18.5449 -18.5205 -18.5205 -18.3260 -18.3260 -18.3080 -18.3080 -17.2562 -17.2562 -17.2307 -17.2307 -17.2041 -17.2041 -17.1797 -17.1797 -16.2092 -16.2092 -16.1699 -16.1699 -10.5712 -10.5712 -10.5437 -10.5437 -9.1109 -9.1109 -9.0885 -9.0885 -8.5034 -8.5034 -8.4749 -8.4749 -7.6919 -7.6919 -7.6275 -7.6275 -5.7634 -5.7634 -5.7489 -5.7489 -5.5950 -5.5950 -5.5814 -5.5814 -5.5222 -5.5222 -5.5209 -5.5209 -4.9596 -4.9596 -4.8426 -4.8426 -3.2832 -3.2832 -3.2417 -3.2417 -3.1335 -3.1335 -3.1050 -3.1050 -3.0304 -3.0304 -2.9856 -2.9856 -2.2176 -2.2176 -1.9386 -1.9386 -1.7215 -1.7215 -1.5829 -1.5829 -1.4134 -1.4134 -1.3800 -1.3800 -1.2156 -1.2156 -1.0342 -1.0342 -0.7889 -0.7889 -0.7085 -0.7085 -0.5829 -0.5829 -0.5585 -0.5585 -0.3447 -0.3447 -0.2276 -0.2276 -0.1327 -0.1327 -0.1189 -0.1189 -0.0613 -0.0613 -0.0202 -0.0202 0.0439 0.0439 0.0989 0.0989 0.5208 0.5208 0.5570 0.5570 0.6061 0.6061 0.7504 0.7504 0.9477 0.9477 1.0212 1.0212 1.7564 1.7564 1.8604 1.8604 2.1588 2.1588 2.2314 2.2314 2.3984 2.3984 2.4837 2.4837 6.9278 6.9278 6.9998 6.9998 7.0633 7.0633 7.2522 7.2522 7.8104 7.8104 7.8874 7.8874 8.1761 8.1761 8.4941 8.4941 8.9364 8.9364 9.0834 9.0834 9.2685 9.2685 9.5119 9.5119 9.8252 9.8253 9.9702 9.9703 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0211 0.0659 ( 14123 PWs) bands (ev): -20.6117 -20.6117 -20.5633 -20.5633 -18.7386 -18.7386 -18.6968 -18.6968 -18.5524 -18.5524 -18.5158 -18.5158 -18.3321 -18.3321 -18.3044 -18.3044 -17.2599 -17.2599 -17.2294 -17.2294 -17.1999 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8.6941 8.6941 9.0541 9.0541 9.1026 9.1026 9.2660 9.2660 9.3238 9.3238 9.5744 9.5744 9.6161 9.6161 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0211 0.3589 ( 14125 PWs) bands (ev): -20.5989 -20.5989 -20.5762 -20.5762 -18.7302 -18.7302 -18.7049 -18.7049 -18.5547 -18.5547 -18.5140 -18.5140 -18.3304 -18.3304 -18.3061 -18.3061 -17.2624 -17.2624 -17.2272 -17.2272 -17.1964 -17.1964 -17.1836 -17.1836 -16.2131 -16.2131 -16.1801 -16.1801 -10.5839 -10.5839 -10.5375 -10.5375 -9.1135 -9.1135 -9.0833 -9.0833 -8.5129 -8.5129 -8.4851 -8.4851 -7.6778 -7.6778 -7.5979 -7.5979 -5.7690 -5.7690 -5.7242 -5.7242 -5.5999 -5.5999 -5.5759 -5.5759 -5.5235 -5.5235 -5.5045 -5.5045 -4.9453 -4.9453 -4.8325 -4.8325 -3.3248 -3.3248 -3.1828 -3.1828 -3.1583 -3.1583 -3.1370 -3.1370 -3.0035 -3.0035 -2.9545 -2.9545 -2.0140 -2.0140 -1.9574 -1.9574 -1.7402 -1.7402 -1.6806 -1.6806 -1.6290 -1.6290 -1.3579 -1.3579 -1.2794 -1.2794 -1.0925 -1.0925 -0.7616 -0.7616 -0.6428 -0.6428 -0.5454 -0.5454 -0.4851 -0.4851 -0.3467 -0.3467 -0.2839 -0.2839 -0.1561 -0.1561 -0.0838 -0.0838 -0.0452 -0.0452 -0.0032 -0.0032 0.0057 0.0057 0.0513 0.0513 0.4999 0.4999 0.5633 0.5633 0.6272 0.6272 0.7482 0.7482 0.8710 0.8710 0.9780 0.9780 1.6408 1.6408 1.7759 1.7759 2.1162 2.1162 2.3479 2.3479 2.4759 2.4759 2.5128 2.5128 6.9204 6.9204 7.1315 7.1315 7.1773 7.1773 7.3126 7.3126 8.0000 8.0000 8.0072 8.0072 8.4807 8.4807 8.6046 8.6046 8.9143 8.9143 9.0593 9.0593 9.3217 9.3217 9.5298 9.5298 9.6916 9.6916 10.0325 10.0325 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0211-0.2271 ( 14102 PWs) bands (ev): -20.6077 -20.6077 -20.5670 -20.5670 -18.7356 -18.7356 -18.7007 -18.7007 -18.5541 -18.5541 -18.5146 -18.5146 -18.3383 -18.3383 -18.2970 -18.2970 -17.2621 -17.2621 -17.2279 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8.0988 8.3698 8.3698 8.8516 8.8516 8.8856 8.8856 9.1446 9.1446 9.3154 9.3154 9.4571 9.4571 9.6544 9.6544 9.9364 9.9364 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3412 0.0878 ( 14110 PWs) bands (ev): -20.6003 -20.6003 -20.5706 -20.5706 -18.7285 -18.7285 -18.7217 -18.7217 -18.5467 -18.5467 -18.5202 -18.5202 -18.3288 -18.3288 -18.3073 -18.3073 -17.2561 -17.2561 -17.2335 -17.2335 -17.2057 -17.2057 -17.1757 -17.1757 -16.2058 -16.2058 -16.1722 -16.1722 -10.5878 -10.5878 -10.5398 -10.5398 -9.1212 -9.1212 -9.0718 -9.0718 -8.5169 -8.5169 -8.4717 -8.4717 -7.6707 -7.6707 -7.6093 -7.6093 -5.7710 -5.7710 -5.7324 -5.7324 -5.5998 -5.5998 -5.5824 -5.5824 -5.5164 -5.5164 -5.5123 -5.5123 -4.9150 -4.9150 -4.8490 -4.8490 -3.2931 -3.2931 -3.2136 -3.2136 -3.1569 -3.1569 -3.0920 -3.0920 -3.0282 -3.0282 -2.9822 -2.9822 -2.0998 -2.0998 -2.0079 -2.0079 -1.8364 -1.8364 -1.7230 -1.7230 -1.5275 -1.5275 -1.3113 -1.3113 -1.2166 -1.2166 -1.1268 -1.1268 -0.7650 -0.7650 -0.6298 -0.6298 -0.5253 -0.5253 -0.4744 -0.4744 -0.3663 -0.3663 -0.2091 -0.2091 -0.1506 -0.1506 -0.1017 -0.1017 -0.0923 -0.0923 -0.0450 -0.0450 0.0534 0.0534 0.0612 0.0612 0.5210 0.5210 0.6101 0.6101 0.6328 0.6328 0.7338 0.7338 0.9105 0.9105 0.9720 0.9720 1.5757 1.5757 1.8276 1.8276 2.1479 2.1479 2.3267 2.3267 2.4783 2.4783 2.5155 2.5155 6.9355 6.9355 7.1022 7.1022 7.2438 7.2438 7.4730 7.4730 7.9521 7.9521 8.2322 8.2322 8.4737 8.4737 8.7729 8.7729 8.8806 8.8806 9.0349 9.0349 9.3191 9.3191 9.3795 9.3795 9.6135 9.6135 9.6703 9.6703 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3412 0.3809 ( 14105 PWs) bands (ev): -20.5954 -20.5954 -20.5752 -20.5752 -18.7427 -18.7427 -18.7090 -18.7090 -18.5486 -18.5486 -18.5194 -18.5194 -18.3317 -18.3317 -18.3023 -18.3023 -17.2542 -17.2542 -17.2338 -17.2338 -17.2076 -17.2076 -17.1758 -17.1758 -16.2059 -16.2059 -16.1720 -16.1720 -10.5887 -10.5887 -10.5360 -10.5360 -9.1107 -9.1107 -9.0791 -9.0791 -8.4974 -8.4974 -8.4746 -8.4746 -7.6545 -7.6545 -7.6438 -7.6438 -5.7624 -5.7624 -5.7498 -5.7498 -5.6050 -5.6050 -5.5757 -5.5757 -5.5257 -5.5257 -5.5097 -5.5097 -4.9018 -4.9018 -4.8926 -4.8926 -3.2945 -3.2945 -3.1747 -3.1747 -3.1467 -3.1467 -3.1104 -3.1104 -3.0389 -3.0389 -2.9748 -2.9748 -2.2210 -2.2210 -1.9188 -1.9188 -1.6969 -1.6969 -1.6250 -1.6250 -1.5988 -1.5988 -1.3986 -1.3986 -1.2816 -1.2816 -1.1388 -1.1388 -0.7345 -0.7345 -0.6298 -0.6298 -0.5736 -0.5736 -0.4802 -0.4802 -0.3491 -0.3491 -0.2838 -0.2838 -0.1524 -0.1524 -0.1362 -0.1362 -0.0947 -0.0947 -0.0132 -0.0132 0.0465 0.0465 0.0732 0.0732 0.5490 0.5490 0.6081 0.6081 0.6494 0.6494 0.7644 0.7644 0.9260 0.9260 1.0551 1.0551 1.6354 1.6354 1.8444 1.8444 2.1386 2.1386 2.3308 2.3308 2.4824 2.4824 2.5840 2.5840 6.9912 6.9912 7.0618 7.0618 7.1217 7.1217 7.1966 7.1966 7.7765 7.7765 7.9069 7.9069 8.3966 8.3966 8.4683 8.4683 8.9353 8.9353 8.9973 8.9973 9.2793 9.2793 9.5207 9.5207 9.7782 9.7782 9.9606 9.9606 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3412-0.2052 ( 14105 PWs) bands (ev): -20.6020 -20.6020 -20.5684 -20.5684 -18.7453 -18.7453 -18.7058 -18.7058 -18.5484 -18.5484 -18.5189 -18.5189 -18.3341 -18.3341 -18.3021 -18.3021 -17.2565 -17.2565 -17.2324 -17.2324 -17.1921 -17.1921 -17.1897 -17.1897 -16.2051 -16.2051 -16.1729 -16.1729 -10.5803 -10.5803 -10.5452 -10.5452 -9.1124 -9.1124 -9.0747 -9.0747 -8.5101 -8.5101 -8.4603 -8.4603 -7.6815 -7.6815 -7.6210 -7.6210 -5.7709 -5.7709 -5.7449 -5.7449 -5.6057 -5.6057 -5.5718 -5.5718 -5.5217 -5.5217 -5.5095 -5.5095 -4.9301 -4.9301 -4.8668 -4.8668 -3.2733 -3.2733 -3.2180 -3.2180 -3.1620 -3.1620 -3.0843 -3.0843 -3.0081 -3.0081 -2.9911 -2.9911 -2.1933 -2.1933 -2.0333 -2.0333 -1.7735 -1.7735 -1.5895 -1.5895 -1.5166 -1.5166 -1.3291 -1.3291 -1.2576 -1.2576 -1.0631 -1.0631 -0.7796 -0.7796 -0.7394 -0.7394 -0.5883 -0.5883 -0.4911 -0.4911 -0.3538 -0.3538 -0.2244 -0.2244 -0.1458 -0.1458 -0.1299 -0.1299 -0.1124 -0.1124 -0.0271 -0.0271 0.0580 0.0580 0.1028 0.1028 0.5443 0.5443 0.5915 0.5915 0.6395 0.6395 0.7489 0.7489 0.9842 0.9842 1.0966 1.0966 1.5900 1.5900 1.7418 1.7418 2.1422 2.1422 2.3664 2.3664 2.5297 2.5297 2.5549 2.5549 6.9842 6.9842 7.0731 7.0731 7.1100 7.1100 7.2437 7.2437 7.8005 7.8005 7.9623 7.9623 8.2719 8.2719 8.4782 8.4782 8.9300 8.9300 9.0151 9.0151 9.2865 9.2865 9.5008 9.5008 9.6598 9.6598 10.0768 10.0768 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2990 0.0440 ( 14119 PWs) bands (ev): -20.6058 -20.6058 -20.5649 -20.5649 -18.7424 -18.7424 -18.7086 -18.7086 -18.5432 -18.5432 -18.5241 -18.5241 -18.3330 -18.3330 -18.3016 -18.3016 -17.2564 -17.2564 -17.2293 -17.2293 -17.2188 -17.2188 -17.1670 -17.1670 -16.2035 -16.2035 -16.1746 -16.1746 -10.5841 -10.5841 -10.5440 -10.5440 -9.1100 -9.1100 -9.0823 -9.0823 -8.5202 -8.5202 -8.4692 -8.4692 -7.6696 -7.6696 -7.6088 -7.6088 -5.7624 -5.7624 -5.7395 -5.7395 -5.6097 -5.6097 -5.5757 -5.5757 -5.5293 -5.5293 -5.5031 -5.5031 -4.9453 -4.9453 -4.8108 -4.8108 -3.2796 -3.2796 -3.2127 -3.2127 -3.1604 -3.1604 -3.0866 -3.0866 -3.0352 -3.0352 -2.9857 -2.9857 -2.1014 -2.1014 -1.9263 -1.9263 -1.8762 -1.8762 -1.6757 -1.6757 -1.6207 -1.6207 -1.3967 -1.3967 -1.1848 -1.1848 -1.1336 -1.1336 -0.7374 -0.7374 -0.6714 -0.6714 -0.5576 -0.5576 -0.4081 -0.4081 -0.3038 -0.3038 -0.2548 -0.2548 -0.1383 -0.1383 -0.1171 -0.1171 -0.0962 -0.0962 -0.0207 -0.0207 0.0295 0.0295 0.0689 0.0689 0.5241 0.5241 0.5866 0.5866 0.6387 0.6387 0.7350 0.7350 0.8456 0.8456 1.0535 1.0535 1.5960 1.5960 1.8738 1.8738 2.2186 2.2186 2.2992 2.2992 2.4181 2.4181 2.4963 2.4963 6.8807 6.8807 7.1409 7.1409 7.2829 7.2829 7.4472 7.4472 7.9789 7.9789 8.1237 8.1237 8.4592 8.4592 8.8436 8.8436 8.9257 8.9257 9.1549 9.1549 9.1861 9.1861 9.4581 9.4581 9.5262 9.5263 9.5736 9.5736 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2990 0.3370 ( 14124 PWs) bands (ev): -20.5994 -20.5994 -20.5710 -20.5710 -18.7483 -18.7483 -18.7025 -18.7025 -18.5435 -18.5435 -18.5243 -18.5243 -18.3289 -18.3289 -18.3070 -18.3070 -17.2569 -17.2569 -17.2279 -17.2279 -17.2115 -17.2115 -17.1741 -17.1741 -16.2045 -16.2045 -16.1737 -16.1737 -10.5784 -10.5784 -10.5474 -10.5474 -9.1041 -9.1041 -9.0838 -9.0838 -8.4966 -8.4966 -8.4736 -8.4736 -7.6924 -7.6924 -7.6073 -7.6073 -5.7746 -5.7746 -5.7397 -5.7397 -5.6053 -5.6053 -5.5811 -5.5811 -5.5207 -5.5207 -5.5077 -5.5077 -4.9482 -4.9482 -4.8447 -4.8447 -3.3053 -3.3053 -3.1634 -3.1634 -3.1527 -3.1527 -3.0993 -3.0993 -3.0311 -3.0311 -2.9789 -2.9789 -2.2259 -2.2259 -1.9695 -1.9695 -1.6813 -1.6813 -1.6397 -1.6397 -1.5473 -1.5473 -1.3641 -1.3641 -1.3137 -1.3137 -1.1268 -1.1268 -0.7210 -0.7210 -0.6888 -0.6888 -0.6281 -0.6281 -0.5151 -0.5151 -0.3108 -0.3108 -0.2510 -0.2510 -0.1377 -0.1377 -0.1251 -0.1251 -0.0697 -0.0697 -0.0134 -0.0134 0.0316 0.0316 0.0907 0.0907 0.5281 0.5281 0.5742 0.5742 0.6581 0.6581 0.7709 0.7709 0.9331 0.9331 1.0685 1.0685 1.6858 1.6858 1.8195 1.8195 2.2651 2.2651 2.2912 2.2912 2.4483 2.4483 2.5115 2.5115 6.9331 6.9331 7.0696 7.0696 7.1028 7.1028 7.2913 7.2913 7.7908 7.7908 8.0035 8.0035 8.1789 8.1789 8.5805 8.5805 8.9076 8.9076 9.0297 9.0297 9.2999 9.2999 9.3785 9.3785 9.7607 9.7607 9.9115 9.9115 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2990-0.2490 ( 14110 PWs) bands (ev): -20.6008 -20.6008 -20.5697 -20.5697 -18.7325 -18.7325 -18.7174 -18.7174 -18.5439 -18.5439 -18.5247 -18.5247 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7.0704 7.0704 7.1569 7.1569 7.2781 7.2781 7.7388 7.7388 7.9532 7.9532 8.3998 8.3998 8.5774 8.5774 8.8079 8.8079 9.0519 9.0519 9.3236 9.3236 9.3695 9.3695 9.6050 9.6050 10.0521 10.0521 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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2.6516 6.9590 6.9590 7.1802 7.1802 7.2184 7.2184 7.3825 7.3825 7.9676 7.9676 8.0522 8.0522 8.5329 8.5329 8.7968 8.7968 8.8538 8.8538 9.0998 9.0998 9.3058 9.3058 9.3605 9.3605 9.6575 9.6575 9.8375 9.8376 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-3.0048 -3.0048 -2.9844 -2.9844 -2.0989 -2.0989 -2.0199 -2.0199 -1.9342 -1.9342 -1.7358 -1.7358 -1.5755 -1.5755 -1.3790 -1.3790 -1.3100 -1.3100 -1.1395 -1.1395 -0.7306 -0.7306 -0.6845 -0.6845 -0.5019 -0.5019 -0.4002 -0.4002 -0.3219 -0.3219 -0.2505 -0.2505 -0.1934 -0.1934 -0.1064 -0.1064 -0.0911 -0.0911 -0.0240 -0.0240 0.0324 0.0324 0.0551 0.0551 0.5724 0.5724 0.5902 0.5902 0.6756 0.6756 0.7474 0.7474 0.8435 0.8435 1.0399 1.0399 1.5895 1.5895 1.8084 1.8084 2.1988 2.1988 2.3839 2.3839 2.4456 2.4456 2.6222 2.6222 6.9015 6.9015 7.2027 7.2027 7.3808 7.3808 7.4038 7.4038 8.0004 8.0004 8.2086 8.2086 8.5231 8.5231 8.8454 8.8454 8.9497 8.9497 9.0522 9.0522 9.2461 9.2461 9.3773 9.3773 9.4398 9.4399 9.5505 9.5505 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2779 0.1831 ( 14122 PWs) bands (ev): -20.5901 -20.5901 -20.5791 -20.5791 -18.7330 -18.7330 -18.7183 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2.5356 2.5356 2.6539 2.6539 6.9583 6.9583 7.1235 7.1235 7.1997 7.1997 7.2973 7.2973 7.8273 7.8273 7.9131 7.9131 8.4810 8.4810 8.5581 8.5581 8.8263 8.8263 9.0688 9.0688 9.2290 9.2290 9.3870 9.3870 9.5190 9.5190 9.9050 9.9050 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2779-0.4029 ( 14124 PWs) bands (ev): -20.5865 -20.5865 -20.5827 -20.5827 -18.7374 -18.7374 -18.7129 -18.7129 -18.5473 -18.5473 -18.5222 -18.5222 -18.3362 -18.3362 -18.3019 -18.3019 -17.2573 -17.2573 -17.2304 -17.2304 -17.2047 -17.2047 -17.1781 -17.1781 -16.1990 -16.1990 -16.1781 -16.1781 -10.5871 -10.5871 -10.5491 -10.5491 -9.1062 -9.1062 -9.0696 -9.0696 -8.5042 -8.5042 -8.4582 -8.4582 -7.6823 -7.6823 -7.6003 -7.6003 -5.7794 -5.7794 -5.7384 -5.7384 -5.6125 -5.6125 -5.5740 -5.5740 -5.5181 -5.5181 -5.4995 -5.4995 -4.9086 -4.9086 -4.8792 -4.8792 -3.2696 -3.2696 -3.2249 -3.2249 -3.1190 -3.1190 -3.0722 -3.0722 -3.0117 -3.0117 -2.9861 -2.9861 -2.1699 -2.1699 -2.1166 -2.1166 -1.7614 -1.7614 -1.6183 -1.6183 -1.5350 -1.5350 -1.4797 -1.4797 -1.3046 -1.3046 -1.1166 -1.1166 -0.7898 -0.7898 -0.6688 -0.6688 -0.5984 -0.5984 -0.4316 -0.4316 -0.3418 -0.3418 -0.2441 -0.2441 -0.1913 -0.1913 -0.1395 -0.1395 -0.0953 -0.0953 -0.0167 -0.0167 0.0352 0.0352 0.0963 0.0963 0.5752 0.5752 0.5898 0.5898 0.6854 0.6854 0.7666 0.7666 1.0183 1.0183 1.0860 1.0860 1.5626 1.5626 1.7185 1.7185 2.1848 2.1848 2.4221 2.4221 2.5359 2.5359 2.6400 2.6400 7.0348 7.0348 7.0888 7.0888 7.2066 7.2066 7.2677 7.2677 7.8638 7.8638 7.9218 7.9218 8.3387 8.3387 8.6298 8.6298 8.7763 8.7763 9.0516 9.0516 9.2971 9.2971 9.3267 9.3267 9.6188 9.6188 10.0209 10.0209 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.2600 ev ! total energy = -608.63956738 Ry Harris-Foulkes estimate = -608.63956739 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -456.40720989 Ry hartree contribution = 290.07117882 Ry xc contribution = -151.68166727 Ry ewald contribution = -290.62186905 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file P4SO7.save init_run : 16.10s CPU 9.45s WALL ( 1 calls) electrons : 553.70s CPU 396.65s WALL ( 1 calls) Called by init_run: wfcinit : 13.44s CPU 7.50s WALL ( 1 calls) potinit : 0.36s CPU 0.35s WALL ( 1 calls) Called by electrons: c_bands : 442.44s CPU 337.18s WALL ( 15 calls) sum_band : 97.42s CPU 51.30s WALL ( 15 calls) v_of_rho : 0.41s CPU 0.22s WALL ( 16 calls) v_h : 0.03s CPU 0.02s WALL ( 16 calls) v_xc : 0.38s CPU 0.20s WALL ( 16 calls) newd : 13.42s CPU 7.94s WALL ( 16 calls) mix_rho : 0.36s CPU 0.19s WALL ( 15 calls) Called by c_bands: init_us_2 : 2.50s CPU 1.30s WALL ( 589 calls) cegterg : 413.48s CPU 322.13s WALL ( 285 calls) Called by sum_band: sum_band:bec : 13.47s CPU 6.83s WALL ( 285 calls) addusdens : 6.75s CPU 4.59s WALL ( 15 calls) Called by *egterg: h_psi : 251.26s CPU 164.63s WALL ( 1411 calls) s_psi : 35.69s CPU 30.06s WALL ( 1411 calls) g_psi : 0.43s CPU 0.44s WALL ( 1107 calls) cdiaghg : 81.44s CPU 82.13s WALL ( 1392 calls) cegterg:over : 18.22s CPU 18.26s WALL ( 1107 calls) cegterg:upda : 15.94s CPU 15.93s WALL ( 1107 calls) cegterg:last : 5.25s CPU 5.27s WALL ( 285 calls) cdiaghg:chol : 5.36s CPU 5.43s WALL ( 1392 calls) cdiaghg:inve : 3.87s CPU 4.03s WALL ( 1392 calls) cdiaghg:para : 7.72s CPU 7.64s WALL ( 2784 calls) Called by h_psi: h_psi:vloc : 173.62s CPU 106.64s WALL ( 1411 calls) h_psi:vnl : 75.83s CPU 56.66s WALL ( 1411 calls) add_vuspsi : 37.87s CPU 28.87s WALL ( 1411 calls) General routines calbec : 61.37s CPU 39.73s WALL ( 1696 calls) fft : 1.02s CPU 0.58s WALL ( 480 calls) ffts : 0.18s CPU 0.09s WALL ( 124 calls) fftw : 205.10s CPU 120.10s WALL ( 632012 calls) interpolate : 0.39s CPU 0.20s WALL ( 124 calls) Parallel routines fft_scatter : 78.35s CPU 51.89s WALL ( 632616 calls) PWSCF : 9m38.53s CPU 7m11.68s WALL This run was terminated on: 1:44:52 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=