Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:32 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 Br.rel-pbe-n-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 65 53 14 4090 3022 427 Max 66 54 15 4095 3052 435 Sum 4709 3863 1045 294657 218605 30957 bravais-lattice index = 14 lattice parameter (alat) = 12.6615 a.u. unit-cell volume = 4576.4722 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 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)= 12.661542 celldm(2)= 1.512179 celldm(3)= 1.528148 celldm(4)= 0.219250 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 1.512179 0.000000 ) a(3) = ( 0.000000 0.335047 1.490967 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.661297 -0.148605 ) b(3) = ( 0.000000 0.000000 0.670706 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Br 7.00 79.90400 Br( 1.00) Si 4.00 28.08550 Si( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.1675235 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7454833 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 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 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.1675235 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7454833 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 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 0.2235686), wk = 0.0555556 k( 3) = ( 0.0000000 0.2204325 -0.0495351), wk = 0.0555556 k( 4) = ( 0.0000000 0.2204325 0.1740335), wk = 0.0555556 k( 5) = ( 0.0000000 0.2204325 -0.2731038), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0000000 0.2235686), wk = 0.1111111 k( 8) = ( 0.2500000 0.2204325 -0.0495351), wk = 0.1111111 k( 9) = ( 0.2500000 0.2204325 0.1740335), wk = 0.1111111 k( 10) = ( 0.2500000 0.2204325 -0.2731038), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.2235686), wk = 0.0555556 k( 13) = ( -0.5000000 0.2204325 -0.0495351), wk = 0.0555556 k( 14) = ( -0.5000000 0.2204325 0.1740335), wk = 0.0555556 k( 15) = ( -0.5000000 0.2204325 -0.2731038), 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 = 0.1111111 k( 8) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.1111111 k( 9) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 10) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 13) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 14) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 294657 G-vectors FFT dimensions: ( 64, 96, 100) Smooth grid: 218605 G-vectors FFT dimensions: ( 60, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.80 Mb ( 764, 154) NL pseudopotentials 2.10 Mb ( 382, 360) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 4091) G-vector shells 0.03 Mb ( 3921) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.18 Mb ( 764, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.69 Mb ( 360, 2, 154) Arrays for rho mixing 1.50 Mb ( 12288, 8) Initial potential from superposition of free atoms starting charge 127.99741, renormalised to 128.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 10.3 secs per-process dynamical memory: 71.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.25E-04, avg # of iterations = 2.3 total cpu time spent up to now is 44.5 secs total energy = -524.03278050 Ry Harris-Foulkes estimate = -524.15454191 Ry estimated scf accuracy < 0.29160569 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-04, avg # of iterations = 2.0 total cpu time spent up to now is 62.7 secs total energy = -524.07381210 Ry Harris-Foulkes estimate = -524.08646722 Ry estimated scf accuracy < 0.02768140 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-05, avg # of iterations = 7.0 total cpu time spent up to now is 89.7 secs total energy = -524.07818409 Ry Harris-Foulkes estimate = -524.08238210 Ry estimated scf accuracy < 0.00832982 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-06, avg # of iterations = 2.0 total cpu time spent up to now is 108.5 secs total energy = -524.08021434 Ry Harris-Foulkes estimate = -524.08121149 Ry estimated scf accuracy < 0.00229441 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-06, avg # of iterations = 2.0 total cpu time spent up to now is 126.1 secs total energy = -524.08067984 Ry Harris-Foulkes estimate = -524.08068759 Ry estimated scf accuracy < 0.00002092 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 2.5 total cpu time spent up to now is 144.2 secs total energy = -524.08068829 Ry Harris-Foulkes estimate = -524.08068875 Ry estimated scf accuracy < 0.00000242 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-09, avg # of iterations = 2.0 total cpu time spent up to now is 161.8 secs total energy = -524.08068884 Ry Harris-Foulkes estimate = -524.08068894 Ry estimated scf accuracy < 0.00000036 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-10, avg # of iterations = 2.0 total cpu time spent up to now is 179.2 secs total energy = -524.08068896 Ry Harris-Foulkes estimate = -524.08068897 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-11, avg # of iterations = 2.0 total cpu time spent up to now is 196.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 27321 PWs) bands (ev): -13.9378 -13.9378 -13.7860 -13.7860 -13.7787 -13.7787 -13.7601 -13.7601 -12.8717 -12.8717 -12.8632 -12.8632 -12.8442 -12.8442 -12.8056 -12.8056 -12.8016 -12.8016 -12.7738 -12.7738 -12.7584 -12.7584 -12.7551 -12.7551 -12.7445 -12.7445 -12.7361 -12.7361 -12.7246 -12.7246 -12.7144 -12.7144 -5.9318 -5.9318 -5.7904 -5.7904 -5.7752 -5.7752 -5.7445 -5.7445 -3.0087 -3.0087 -2.9097 -2.9097 -2.8667 -2.8667 -2.8433 -2.8433 -2.8233 -2.8233 -2.7536 -2.7536 -2.7402 -2.7402 -2.6770 -2.6770 -2.6585 -2.6585 -2.6336 -2.6336 -2.5102 -2.5102 -2.4494 -2.4494 -1.1769 -1.1769 -1.0899 -1.0899 -1.0192 -1.0192 -1.0021 -1.0021 -0.9629 -0.9629 -0.8417 -0.8417 -0.8032 -0.8032 -0.7654 -0.7654 -0.5892 -0.5892 -0.5422 -0.5422 -0.4667 -0.4667 -0.3805 -0.3805 -0.3409 -0.3409 -0.3186 -0.3186 -0.1449 -0.1449 -0.1418 -0.1418 -0.1108 -0.1108 -0.0755 -0.0755 0.0101 0.0101 0.0137 0.0137 0.1387 0.1387 0.2686 0.2686 0.3325 0.3325 0.4067 0.4067 0.4329 0.4329 0.4595 0.4595 0.4737 0.4737 0.4998 0.4998 0.5504 0.5504 0.6448 0.6448 0.6976 0.6976 0.6976 0.6976 4.9857 4.9857 5.2813 5.2813 5.4127 5.4127 5.4451 5.4451 6.5042 6.5042 6.5108 6.5108 6.5551 6.5551 6.6225 6.6225 6.7041 6.7041 6.7905 6.7905 6.9148 6.9148 6.9581 6.9581 7.0524 7.0524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2236 ( 27335 PWs) bands (ev): -13.9063 -13.9063 -13.8330 -13.8330 -13.7750 -13.7750 -13.7563 -13.7563 -12.8605 -12.8605 -12.8504 -12.8504 -12.8271 -12.8271 -12.7966 -12.7966 -12.7959 -12.7959 -12.7871 -12.7871 -12.7605 -12.7605 -12.7546 -12.7546 -12.7468 -12.7468 -12.7433 -12.7433 -12.7376 -12.7376 -12.7246 -12.7246 -5.8981 -5.8981 -5.8275 -5.8275 -5.7662 -5.7662 -5.7506 -5.7506 -2.9877 -2.9877 -2.9280 -2.9280 -2.8925 -2.8925 -2.8631 -2.8631 -2.8257 -2.8257 -2.7682 -2.7682 -2.7194 -2.7194 -2.6864 -2.6864 -2.6439 -2.6439 -2.6267 -2.6267 -2.5018 -2.5018 -2.4748 -2.4748 -1.1493 -1.1493 -1.0921 -1.0921 -1.0308 -1.0308 -0.9774 -0.9774 -0.8848 -0.8848 -0.8306 -0.8306 -0.7481 -0.7481 -0.7267 -0.7267 -0.6531 -0.6531 -0.5503 -0.5503 -0.5019 -0.5019 -0.4149 -0.4149 -0.3557 -0.3557 -0.2577 -0.2577 -0.1645 -0.1645 -0.1426 -0.1426 -0.0975 -0.0975 -0.0361 -0.0361 0.0510 0.0510 0.1398 0.1398 0.1663 0.1663 0.2487 0.2487 0.2815 0.2815 0.3018 0.3018 0.3833 0.3833 0.4137 0.4137 0.4719 0.4719 0.4915 0.4915 0.5585 0.5585 0.5929 0.5929 0.6729 0.6729 0.6823 0.6823 5.1920 5.1920 5.3168 5.3168 5.4003 5.4003 5.4165 5.4165 6.4930 6.4930 6.5397 6.5397 6.5620 6.5620 6.5914 6.5914 6.7456 6.7456 6.7814 6.7814 6.8697 6.8697 6.8911 6.8911 6.9568 6.9568 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2204-0.0495 ( 27307 PWs) bands (ev): -13.9061 -13.9061 -13.8265 -13.8265 -13.7889 -13.7889 -13.7492 -13.7492 -12.8822 -12.8822 -12.8292 -12.8292 -12.8233 -12.8233 -12.8072 -12.8072 -12.7909 -12.7909 -12.7680 -12.7680 -12.7670 -12.7670 -12.7548 -12.7548 -12.7515 -12.7515 -12.7478 -12.7478 -12.7386 -12.7386 -12.7245 -12.7245 -5.8974 -5.8974 -5.8177 -5.8177 -5.7809 -5.7809 -5.7505 -5.7505 -2.9877 -2.9877 -2.9559 -2.9559 -2.8862 -2.8862 -2.8420 -2.8420 -2.8279 -2.8279 -2.7571 -2.7571 -2.7296 -2.7296 -2.7079 -2.7079 -2.5930 -2.5930 -2.5748 -2.5748 -2.5176 -2.5176 -2.4943 -2.4943 -1.1915 -1.1915 -1.0612 -1.0612 -1.0285 -1.0285 -1.0093 -1.0093 -0.9173 -0.9173 -0.8447 -0.8447 -0.7887 -0.7887 -0.7305 -0.7305 -0.6114 -0.6114 -0.5232 -0.5232 -0.4610 -0.4610 -0.3720 -0.3720 -0.3494 -0.3494 -0.2671 -0.2671 -0.2280 -0.2280 -0.1817 -0.1817 -0.0952 -0.0952 -0.0129 -0.0129 0.0047 0.0047 0.0842 0.0842 0.1225 0.1225 0.2334 0.2334 0.2619 0.2619 0.3246 0.3246 0.4153 0.4153 0.4363 0.4363 0.4743 0.4743 0.5148 0.5148 0.5526 0.5526 0.6336 0.6336 0.6720 0.6720 0.7565 0.7565 5.2046 5.2046 5.2869 5.2869 5.4145 5.4145 5.4770 5.4770 6.4031 6.4031 6.4893 6.4893 6.5589 6.5589 6.6465 6.6465 6.7171 6.7171 6.9090 6.9090 6.9430 6.9430 6.9553 6.9553 6.9991 6.9991 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2204 0.1740 ( 27350 PWs) bands (ev): -13.8913 -13.8913 -13.8015 -13.8015 -13.7941 -13.7941 -13.7904 -13.7904 -12.8549 -12.8549 -12.8370 -12.8370 -12.8168 -12.8168 -12.7969 -12.7969 -12.7886 -12.7886 -12.7833 -12.7833 -12.7681 -12.7681 -12.7568 -12.7568 -12.7539 -12.7539 -12.7495 -12.7495 -12.7469 -12.7469 -12.7253 -12.7253 -5.8828 -5.8828 -5.7967 -5.7967 -5.7862 -5.7862 -5.7846 -5.7846 -2.9935 -2.9935 -2.9461 -2.9461 -2.8807 -2.8807 -2.8534 -2.8534 -2.8206 -2.8206 -2.7666 -2.7666 -2.7396 -2.7396 -2.7039 -2.7039 -2.5805 -2.5805 -2.5698 -2.5698 -2.5481 -2.5481 -2.4778 -2.4778 -1.1497 -1.1497 -1.1028 -1.1028 -1.0455 -1.0455 -0.9519 -0.9519 -0.9031 -0.9031 -0.8595 -0.8595 -0.7566 -0.7566 -0.6847 -0.6847 -0.6645 -0.6645 -0.6138 -0.6138 -0.5168 -0.5168 -0.3841 -0.3841 -0.3340 -0.3340 -0.2536 -0.2536 -0.1570 -0.1570 -0.1174 -0.1174 -0.0544 -0.0544 -0.0357 -0.0357 0.0375 0.0375 0.0934 0.0934 0.1175 0.1175 0.2412 0.2412 0.2621 0.2621 0.2960 0.2960 0.3550 0.3550 0.4162 0.4162 0.4792 0.4792 0.5465 0.5465 0.5687 0.5687 0.6166 0.6166 0.6648 0.6648 0.7037 0.7037 5.2054 5.2054 5.3094 5.3094 5.4445 5.4445 5.4565 5.4565 6.4045 6.4045 6.4454 6.4454 6.5114 6.5114 6.6267 6.6267 6.7050 6.7050 6.7998 6.7998 6.9500 6.9500 6.9714 6.9714 7.0483 7.0484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2204-0.2731 ( 27336 PWs) bands (ev): -13.8662 -13.8662 -13.8350 -13.8350 -13.8230 -13.8230 -13.7539 -13.7539 -12.8528 -12.8528 -12.8257 -12.8257 -12.8231 -12.8231 -12.7964 -12.7964 -12.7849 -12.7849 -12.7769 -12.7769 -12.7701 -12.7701 -12.7666 -12.7666 -12.7578 -12.7578 -12.7501 -12.7501 -12.7380 -12.7380 -12.7350 -12.7350 -5.8544 -5.8544 -5.8236 -5.8236 -5.8190 -5.8190 -5.7518 -5.7518 -2.9902 -2.9902 -2.9575 -2.9575 -2.8772 -2.8772 -2.8590 -2.8590 -2.8048 -2.8048 -2.7720 -2.7720 -2.7402 -2.7402 -2.7254 -2.7254 -2.5834 -2.5834 -2.5622 -2.5622 -2.5393 -2.5393 -2.4903 -2.4903 -1.1631 -1.1631 -1.0598 -1.0598 -1.0029 -1.0029 -0.9473 -0.9473 -0.8962 -0.8962 -0.8261 -0.8261 -0.7691 -0.7691 -0.7160 -0.7160 -0.6706 -0.6706 -0.6090 -0.6090 -0.4658 -0.4658 -0.4181 -0.4181 -0.3411 -0.3411 -0.2880 -0.2880 -0.1697 -0.1697 -0.1357 -0.1357 -0.0701 -0.0701 -0.0081 -0.0081 0.0459 0.0459 0.0942 0.0942 0.1318 0.1318 0.1844 0.1844 0.2704 0.2704 0.2898 0.2898 0.3613 0.3613 0.4005 0.4005 0.4864 0.4864 0.5349 0.5349 0.5607 0.5607 0.6180 0.6180 0.6787 0.6787 0.7214 0.7214 5.2842 5.2842 5.3327 5.3327 5.3942 5.3942 5.4447 5.4447 6.3628 6.3628 6.4826 6.4826 6.5162 6.5162 6.6916 6.6916 6.7284 6.7284 6.7491 6.7491 6.9142 6.9142 6.9559 6.9559 6.9898 6.9898 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 27304 PWs) bands (ev): -13.9002 -13.9002 -13.7797 -13.7797 -13.7656 -13.7656 -13.7613 -13.7613 -12.8594 -12.8594 -12.8543 -12.8543 -12.8503 -12.8503 -12.8202 -12.8202 -12.8027 -12.8027 -12.7897 -12.7897 -12.7876 -12.7876 -12.7752 -12.7752 -12.7624 -12.7624 -12.7362 -12.7362 -12.7266 -12.7266 -12.7173 -12.7173 -5.8808 -5.8808 -5.7717 -5.7717 -5.7633 -5.7633 -5.7403 -5.7403 -2.9606 -2.9606 -2.8894 -2.8894 -2.8664 -2.8664 -2.8051 -2.8051 -2.7964 -2.7964 -2.7535 -2.7535 -2.7358 -2.7358 -2.6789 -2.6789 -2.6329 -2.6329 -2.5872 -2.5872 -2.5527 -2.5527 -2.4468 -2.4468 -1.1964 -1.1964 -1.1355 -1.1355 -1.0751 -1.0751 -1.0347 -1.0347 -0.9662 -0.9662 -0.8881 -0.8881 -0.7728 -0.7728 -0.6652 -0.6652 -0.5781 -0.5781 -0.5218 -0.5218 -0.4935 -0.4935 -0.4542 -0.4542 -0.4007 -0.4007 -0.3448 -0.3448 -0.1973 -0.1973 -0.1592 -0.1592 -0.1200 -0.1200 -0.0216 -0.0216 -0.0093 -0.0093 0.1393 0.1393 0.2060 0.2060 0.2415 0.2415 0.2723 0.2723 0.3720 0.3720 0.4007 0.4007 0.4198 0.4198 0.4535 0.4535 0.5199 0.5199 0.5625 0.5625 0.5978 0.5978 0.6766 0.6766 0.7108 0.7108 5.2001 5.2001 5.2529 5.2529 5.3549 5.3549 5.4545 5.4545 6.4707 6.4707 6.5647 6.5647 6.6012 6.6012 6.6807 6.6807 6.7434 6.7434 6.7898 6.7898 6.8581 6.8581 6.8891 6.8891 6.9528 6.9528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.2236 ( 27310 PWs) bands (ev): -13.8739 -13.8739 -13.8145 -13.8145 -13.7675 -13.7675 -13.7554 -13.7554 -12.8661 -12.8661 -12.8493 -12.8493 -12.8311 -12.8311 -12.8216 -12.8216 -12.8073 -12.8073 -12.7979 -12.7979 -12.7831 -12.7831 -12.7582 -12.7582 -12.7522 -12.7522 -12.7429 -12.7429 -12.7392 -12.7392 -12.7283 -12.7283 -5.8562 -5.8562 -5.8026 -5.8026 -5.7550 -5.7550 -5.7436 -5.7436 -2.9477 -2.9477 -2.8913 -2.8913 -2.8744 -2.8744 -2.8255 -2.8255 -2.7999 -2.7999 -2.7740 -2.7740 -2.7333 -2.7333 -2.6936 -2.6936 -2.6431 -2.6431 -2.5619 -2.5619 -2.5259 -2.5259 -2.4747 -2.4747 -1.1685 -1.1685 -1.1206 -1.1206 -1.0560 -1.0560 -1.0050 -1.0050 -0.9233 -0.9233 -0.8363 -0.8363 -0.7730 -0.7730 -0.7027 -0.7027 -0.6193 -0.6193 -0.5511 -0.5511 -0.4958 -0.4958 -0.4072 -0.4072 -0.3581 -0.3581 -0.3221 -0.3221 -0.2328 -0.2328 -0.1502 -0.1502 -0.1038 -0.1038 -0.0061 -0.0061 0.0414 0.0414 0.0686 0.0686 0.1461 0.1461 0.1877 0.1877 0.2600 0.2600 0.2818 0.2818 0.3857 0.3857 0.4199 0.4199 0.4776 0.4776 0.5288 0.5288 0.5805 0.5805 0.6398 0.6398 0.6643 0.6643 0.7056 0.7056 5.2443 5.2443 5.2626 5.2626 5.3919 5.3919 5.4501 5.4501 6.4526 6.4526 6.5182 6.5182 6.6296 6.6296 6.6455 6.6455 6.7426 6.7426 6.7734 6.7734 6.8040 6.8040 6.8591 6.8591 6.9186 6.9186 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2204-0.0495 ( 27327 PWs) bands (ev): -13.8735 -13.8735 -13.8076 -13.8076 -13.7814 -13.7814 -13.7489 -13.7489 -12.8659 -12.8659 -12.8565 -12.8565 -12.8334 -12.8334 -12.8171 -12.8171 -12.8006 -12.8006 -12.7908 -12.7908 -12.7829 -12.7829 -12.7760 -12.7760 -12.7472 -12.7472 -12.7436 -12.7436 -12.7378 -12.7378 -12.7250 -12.7250 -5.8580 -5.8580 -5.7950 -5.7950 -5.7724 -5.7724 -5.7362 -5.7362 -2.9550 -2.9550 -2.8981 -2.8981 -2.8660 -2.8660 -2.8365 -2.8365 -2.7848 -2.7848 -2.7432 -2.7432 -2.7200 -2.7200 -2.6787 -2.6787 -2.6092 -2.6092 -2.5736 -2.5736 -2.5464 -2.5464 -2.4966 -2.4966 -1.1869 -1.1869 -1.1097 -1.1097 -1.0523 -1.0523 -1.0086 -1.0086 -0.9289 -0.9289 -0.8510 -0.8510 -0.7785 -0.7785 -0.7252 -0.7252 -0.6422 -0.6422 -0.5782 -0.5782 -0.5070 -0.5070 -0.4350 -0.4350 -0.3897 -0.3897 -0.3299 -0.3299 -0.2166 -0.2166 -0.1649 -0.1649 -0.0545 -0.0545 -0.0215 -0.0215 0.0287 0.0287 0.1055 0.1055 0.1802 0.1802 0.2126 0.2126 0.2481 0.2481 0.3276 0.3276 0.3848 0.3848 0.4480 0.4480 0.4762 0.4762 0.5151 0.5151 0.5610 0.5610 0.6121 0.6121 0.6789 0.6789 0.7338 0.7338 5.2102 5.2102 5.2816 5.2816 5.4058 5.4058 5.4880 5.4880 6.5018 6.5018 6.5364 6.5364 6.5791 6.5791 6.6516 6.6516 6.7312 6.7312 6.7735 6.7735 6.8301 6.8301 6.8852 6.8852 6.9305 6.9305 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2204 0.1740 ( 27314 PWs) bands (ev): -13.8624 -13.8624 -13.7962 -13.7962 -13.7791 -13.7791 -13.7765 -13.7765 -12.8660 -12.8660 -12.8425 -12.8425 -12.8366 -12.8366 -12.8292 -12.8292 -12.8055 -12.8055 -12.7903 -12.7903 -12.7792 -12.7792 -12.7677 -12.7677 -12.7607 -12.7607 -12.7451 -12.7451 -12.7305 -12.7305 -12.7202 -12.7202 -5.8436 -5.8436 -5.7840 -5.7840 -5.7757 -5.7757 -5.7626 -5.7626 -2.9448 -2.9448 -2.8938 -2.8938 -2.8540 -2.8540 -2.8317 -2.8317 -2.7883 -2.7883 -2.7680 -2.7680 -2.7281 -2.7281 -2.6933 -2.6933 -2.6154 -2.6154 -2.5802 -2.5802 -2.5360 -2.5360 -2.4882 -2.4882 -1.1410 -1.1410 -1.1089 -1.1089 -1.0563 -1.0563 -0.9712 -0.9712 -0.9430 -0.9430 -0.8420 -0.8420 -0.7782 -0.7782 -0.7392 -0.7392 -0.6769 -0.6769 -0.6014 -0.6014 -0.5453 -0.5453 -0.4457 -0.4457 -0.3520 -0.3520 -0.2460 -0.2460 -0.1885 -0.1885 -0.1194 -0.1194 -0.0734 -0.0734 -0.0045 -0.0045 0.0297 0.0297 0.0875 0.0875 0.1288 0.1288 0.1934 0.1934 0.2607 0.2607 0.2923 0.2923 0.3994 0.3994 0.4315 0.4315 0.4709 0.4709 0.5151 0.5151 0.5694 0.5694 0.6242 0.6242 0.6777 0.6777 0.6904 0.6904 5.2573 5.2573 5.2994 5.2994 5.4067 5.4067 5.4508 5.4508 6.4664 6.4664 6.5483 6.5483 6.6246 6.6246 6.6366 6.6366 6.7130 6.7130 6.7549 6.7549 6.7782 6.7782 6.8633 6.8633 6.9460 6.9460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2204-0.2731 ( 27308 PWs) bands (ev): -13.8410 -13.8410 -13.8184 -13.8184 -13.8039 -13.8039 -13.7518 -13.7518 -12.8640 -12.8640 -12.8524 -12.8524 -12.8304 -12.8304 -12.8245 -12.8245 -12.7928 -12.7928 -12.7870 -12.7870 -12.7809 -12.7809 -12.7733 -12.7733 -12.7571 -12.7571 -12.7514 -12.7514 -12.7298 -12.7298 -12.7291 -12.7291 -5.8278 -5.8278 -5.8060 -5.8060 -5.7869 -5.7869 -5.7440 -5.7440 -2.9543 -2.9543 -2.8935 -2.8935 -2.8485 -2.8485 -2.8239 -2.8239 -2.7979 -2.7979 -2.7751 -2.7751 -2.7402 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.0000 0.0000 ( 27332 PWs) bands (ev): -13.8227 -13.8227 -13.8227 -13.8227 -13.7520 -13.7520 -13.7520 -13.7520 -12.8610 -12.8610 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6.5426 6.5426 6.5426 6.6754 6.6754 6.6754 6.6754 6.7143 6.7143 6.7143 6.7143 6.7947 6.7947 6.7947 6.7947 6.9872 6.9872 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 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-0.4597 -0.3821 -0.3821 -0.3420 -0.3420 -0.2588 -0.2588 -0.2415 -0.2415 -0.0995 -0.0995 -0.0843 -0.0843 0.0291 0.0291 0.0316 0.0316 0.2055 0.2055 0.2193 0.2193 0.2740 0.2740 0.2780 0.2780 0.4236 0.4236 0.4441 0.4441 0.4964 0.4964 0.5300 0.5300 0.6275 0.6275 0.6293 0.6293 0.7032 0.7032 0.7073 0.7073 5.2236 5.2236 5.2256 5.2256 5.4163 5.4163 5.4318 5.4318 6.4880 6.4880 6.4900 6.4900 6.5957 6.5957 6.6052 6.6052 6.7159 6.7159 6.7166 6.7166 6.7459 6.7459 6.7537 6.7537 6.9226 6.9226 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.2204 0.1740 ( 27304 PWs) bands (ev): -13.8115 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0.6752 0.6840 0.6840 5.2853 5.2853 5.2938 5.2938 5.4052 5.4052 5.4112 5.4112 6.4918 6.4918 6.4980 6.4980 6.5471 6.5471 6.5567 6.5567 6.7521 6.7521 6.7567 6.7567 6.8360 6.8360 6.8366 6.8366 6.9206 6.9206 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2204-0.2731 ( 27312 PWs) bands (ev): -13.8070 -13.8070 -13.8070 -13.8070 -13.7677 -13.7677 -13.7677 -13.7677 -12.8890 -12.8890 -12.8889 -12.8889 -12.8417 -12.8417 -12.8415 -12.8415 -12.7992 -12.7992 -12.7991 -12.7991 -12.7626 -12.7626 -12.7624 -12.7624 -12.7479 -12.7479 -12.7478 -12.7478 -12.7454 -12.7454 -12.7452 -12.7452 -5.7893 -5.7893 -5.7892 -5.7892 -5.7523 -5.7523 -5.7513 -5.7513 -2.9203 -2.9203 -2.8874 -2.8874 -2.8313 -2.8313 -2.8013 -2.8013 -2.7519 -2.7519 -2.7417 -2.7417 -2.6996 -2.6996 -2.6871 -2.6871 -2.5767 -2.5767 -2.5742 -2.5742 -2.5285 -2.5285 -2.5212 -2.5212 -1.1283 -1.1283 -1.0992 -1.0992 -1.0363 -1.0363 -1.0326 -1.0326 -0.9279 -0.9279 -0.9094 -0.9094 -0.8402 -0.8402 -0.7563 -0.7563 -0.7066 -0.7066 -0.6771 -0.6771 -0.4991 -0.4991 -0.4901 -0.4901 -0.3656 -0.3656 -0.3533 -0.3533 -0.2085 -0.2085 -0.1610 -0.1610 -0.0638 -0.0638 -0.0326 -0.0326 0.0399 0.0399 0.0573 0.0573 0.1376 0.1376 0.1623 0.1623 0.2982 0.2982 0.3003 0.3003 0.4362 0.4362 0.4440 0.4440 0.5115 0.5115 0.5131 0.5131 0.5967 0.5967 0.6355 0.6355 0.7009 0.7009 0.7097 0.7097 5.2364 5.2364 5.2444 5.2444 5.4268 5.4268 5.4343 5.4343 6.4557 6.4557 6.4642 6.4642 6.5153 6.5153 6.5267 6.5267 6.6973 6.6973 6.6996 6.6996 6.8539 6.8539 6.8593 6.8593 6.9702 6.9702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.8184 ev ! total energy = -524.08068897 Ry Harris-Foulkes estimate = -524.08068897 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -90.63899891 Ry hartree contribution = 90.93134277 Ry xc contribution = -163.92002102 Ry ewald contribution = -360.45301182 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file SiBr4.save init_run : 5.71s CPU 5.92s WALL ( 1 calls) electrons : 181.60s CPU 186.32s WALL ( 1 calls) Called by init_run: wfcinit : 5.20s CPU 5.30s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 158.16s CPU 161.98s WALL ( 10 calls) sum_band : 22.17s CPU 22.67s WALL ( 10 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.10s CPU 0.11s WALL ( 10 calls) newd : 1.03s CPU 1.45s WALL ( 10 calls) mix_rho : 0.09s CPU 0.10s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.43s WALL ( 315 calls) cegterg : 153.64s CPU 157.23s WALL ( 150 calls) Called by sum_band: sum_band:bec : 1.10s CPU 1.10s WALL ( 150 calls) addusdens : 0.68s CPU 0.98s WALL ( 10 calls) Called by *egterg: h_psi : 108.62s CPU 110.00s WALL ( 566 calls) s_psi : 8.24s CPU 8.20s WALL ( 566 calls) g_psi : 0.20s CPU 0.19s WALL ( 401 calls) cdiaghg : 20.30s CPU 20.36s WALL ( 536 calls) cegterg:over : 7.85s CPU 7.95s WALL ( 401 calls) cegterg:upda : 6.52s CPU 6.56s WALL ( 401 calls) cegterg:last : 2.51s CPU 2.53s WALL ( 150 calls) cdiaghg:chol : 1.02s CPU 1.01s WALL ( 536 calls) cdiaghg:inve : 0.83s CPU 0.78s WALL ( 536 calls) cdiaghg:para : 1.41s CPU 1.56s WALL ( 1072 calls) Called by h_psi: h_psi:vloc : 92.26s CPU 93.37s WALL ( 566 calls) h_psi:vnl : 15.78s CPU 16.05s WALL ( 566 calls) add_vuspsi : 7.15s CPU 7.39s WALL ( 566 calls) General routines calbec : 11.70s CPU 11.74s WALL ( 716 calls) fft : 0.34s CPU 0.32s WALL ( 304 calls) ffts : 0.05s CPU 0.06s WALL ( 80 calls) fftw : 103.48s CPU 104.86s WALL ( 302116 calls) interpolate : 0.15s CPU 0.14s WALL ( 80 calls) Parallel routines fft_scatter : 50.61s CPU 51.57s WALL ( 302500 calls) PWSCF : 3m18.04s CPU 3m28.33s WALL This run was terminated on: 4:25: 1 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=