Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:16:17 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 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 69 49 13 4983 3025 423 Max 70 50 14 4989 3054 432 Sum 4993 3571 955 359065 219001 30725 bravais-lattice index = 14 lattice parameter (alat) = 16.1239 a.u. unit-cell volume = 4585.5519 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 172.00 number of Kohn-Sham states= 206 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 278.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 16.123898 celldm(2)= 1.000000 celldm(3)= 1.263138 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.263138 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.791679 ) 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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) K 9.00 39.09830 K( 1.00) In 13.00 114.81800 In( 1.00) 6 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2638930), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.2638930), wk = 0.2222222 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.2638930), wk = 0.0740741 k( 7) = ( 0.0000000 -0.3849002 0.2638930), wk = 0.2222222 k( 8) = ( -0.3333333 -0.5773503 0.2638930), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2222222 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.2222222 k( 8) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0740741 Dense grid: 359065 G-vectors FFT dimensions: ( 90, 90, 120) Smooth grid: 219001 G-vectors FFT dimensions: ( 75, 75, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.46 Mb ( 784, 206) NL pseudopotentials 2.63 Mb ( 392, 440) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.04 Mb ( 4986) G-vector shells 0.02 Mb ( 2424) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.86 Mb ( 784, 824) Each subspace H/S matrix 0.29 Mb ( 137, 137) Each matrix 2.77 Mb ( 440, 2, 206) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 171.91266, renormalised to 172.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 10.0 secs per-process dynamical memory: 89.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.62E-04, avg # of iterations = 6.8 total cpu time spent up to now is 48.6 secs total energy = -1155.23660017 Ry Harris-Foulkes estimate = -1155.61110076 Ry estimated scf accuracy < 0.55806128 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-04, avg # of iterations = 6.1 total cpu time spent up to now is 72.9 secs total energy = -1155.31751218 Ry Harris-Foulkes estimate = -1155.56963230 Ry estimated scf accuracy < 0.47058196 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-04, avg # of iterations = 4.8 total cpu time spent up to now is 91.7 secs total energy = -1155.43606671 Ry Harris-Foulkes estimate = -1155.45794719 Ry estimated scf accuracy < 0.04792609 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-05, avg # of iterations = 6.6 total cpu time spent up to now is 114.1 secs total energy = -1155.44693868 Ry Harris-Foulkes estimate = -1155.44844314 Ry estimated scf accuracy < 0.00380103 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-06, avg # of iterations = 8.1 total cpu time spent up to now is 138.2 secs total energy = -1155.44782203 Ry Harris-Foulkes estimate = -1155.44803994 Ry estimated scf accuracy < 0.00049537 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-07, avg # of iterations = 2.2 total cpu time spent up to now is 154.6 secs total energy = -1155.44795349 Ry Harris-Foulkes estimate = -1155.44796202 Ry estimated scf accuracy < 0.00003131 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-08, avg # of iterations = 2.0 total cpu time spent up to now is 171.9 secs total energy = -1155.44796323 Ry Harris-Foulkes estimate = -1155.44796347 Ry estimated scf accuracy < 0.00000263 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 2.0 total cpu time spent up to now is 189.0 secs total energy = -1155.44796416 Ry Harris-Foulkes estimate = -1155.44796418 Ry estimated scf accuracy < 0.00000041 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 2.0 total cpu time spent up to now is 205.5 secs total energy = -1155.44796430 Ry Harris-Foulkes estimate = -1155.44796428 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-11, avg # of iterations = 2.0 total cpu time spent up to now is 223.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 27297 PWs) bands (ev): -26.0569 -26.0569 -26.0566 -26.0566 -26.0422 -26.0422 -26.0420 -26.0420 -11.7603 -11.7603 -11.7537 -11.7537 -11.7505 -11.7505 -11.7464 -11.7464 -11.5614 -11.5614 -11.5430 -11.5430 -11.5172 -11.5172 -11.4961 -11.4961 -11.2990 -11.2990 -11.2315 -11.2315 -11.1778 -11.1778 -11.1286 -11.1286 -11.0288 -11.0288 -11.0249 -11.0249 -10.9671 -10.9671 -10.8938 -10.8938 -10.8526 -10.8526 -10.8126 -10.8126 -10.8109 -10.8109 -10.7738 -10.7738 -10.5398 -10.5398 -10.5347 -10.5347 -10.3523 -10.3523 -10.3475 -10.3475 -10.2825 -10.2825 -10.2675 -10.2675 -10.2139 -10.2139 -10.2132 -10.2132 -10.0799 -10.0799 -10.0464 -10.0464 -10.0134 -10.0134 -9.9844 -9.9844 -9.7097 -9.7097 -9.7044 -9.7044 -9.6473 -9.6473 -9.6461 -9.6461 -9.4529 -9.4529 -9.4509 -9.4509 -9.4478 -9.4478 -9.4404 -9.4404 -9.4111 -9.4111 -9.4055 -9.4055 -9.3601 -9.3601 -9.3556 -9.3556 -2.8453 -2.8453 -2.5774 -2.5774 -1.6864 -1.6864 -1.6454 -1.6454 -0.2262 -0.2262 -0.1332 -0.1332 -0.1312 -0.1312 -0.0404 -0.0404 0.0591 0.0591 0.2940 0.2940 0.4164 0.4164 0.4770 0.4770 0.5444 0.5444 0.5787 0.5787 0.7494 0.7494 0.8909 0.8909 0.9943 0.9943 1.0147 1.0147 1.1054 1.1054 1.1182 1.1182 1.2296 1.2296 1.2519 1.2519 1.3132 1.3132 1.3560 1.3560 1.4111 1.4111 1.5309 1.5309 1.5309 1.5309 1.6549 1.6549 1.6690 1.6690 1.7358 1.7358 1.8080 1.8080 1.8172 1.8172 1.9092 1.9092 1.9590 1.9590 1.9753 1.9753 2.1298 2.1298 2.2915 2.2915 2.5300 2.5300 5.4147 5.4147 5.5638 5.5638 6.8757 6.8757 7.0108 7.0108 7.0936 7.0936 7.3386 7.3386 7.5011 7.5011 7.6014 7.6014 8.6213 8.6213 8.8345 8.8345 8.8929 8.8929 8.9887 8.9887 9.0053 9.0053 9.0432 9.0432 9.0883 9.0883 9.2279 9.2279 9.3869 9.3869 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2639 ( 27346 PWs) bands (ev): -26.0569 -26.0569 -26.0566 -26.0566 -26.0422 -26.0422 -26.0421 -26.0421 -11.7585 -11.7585 -11.7552 -11.7552 -11.7495 -11.7495 -11.7471 -11.7471 -11.5613 -11.5613 -11.5426 -11.5426 -11.5174 -11.5174 -11.4962 -11.4962 -11.2935 -11.2935 -11.2417 -11.2417 -11.1700 -11.1700 -11.1472 -11.1472 -11.0306 -11.0306 -11.0242 -11.0242 -10.9485 -10.9485 -10.8917 -10.8917 -10.8487 -10.8487 -10.8136 -10.8136 -10.8107 -10.8107 -10.7866 -10.7866 -10.5387 -10.5387 -10.5345 -10.5345 -10.3479 -10.3479 -10.3452 -10.3452 -10.2770 -10.2770 -10.2654 -10.2654 -10.2136 -10.2136 -10.2126 -10.2126 -10.0779 -10.0779 -10.0489 -10.0489 -10.0215 -10.0215 -9.9899 -9.9899 -9.7126 -9.7126 -9.6994 -9.6994 -9.6480 -9.6480 -9.6457 -9.6457 -9.4520 -9.4520 -9.4516 -9.4516 -9.4499 -9.4499 -9.4376 -9.4376 -9.4123 -9.4123 -9.4055 -9.4055 -9.3598 -9.3598 -9.3566 -9.3566 -2.8849 -2.8849 -2.5122 -2.5122 -1.7110 -1.7110 -1.6615 -1.6615 -0.2156 -0.2156 -0.1182 -0.1182 -0.0760 -0.0760 0.0210 0.0210 0.1298 0.1298 0.2063 0.2063 0.3500 0.3500 0.4417 0.4417 0.5153 0.5153 0.5399 0.5399 0.7650 0.7650 0.8498 0.8498 0.9850 0.9850 1.0420 1.0420 1.0858 1.0858 1.1328 1.1328 1.2203 1.2203 1.2697 1.2697 1.3094 1.3094 1.3709 1.3709 1.4410 1.4410 1.4578 1.4578 1.5620 1.5620 1.6431 1.6431 1.6632 1.6632 1.7104 1.7104 1.7571 1.7571 1.8305 1.8305 1.9401 1.9401 1.9427 1.9427 1.9873 1.9873 2.1407 2.1407 2.4473 2.4473 2.5568 2.5568 5.0890 5.0890 5.7676 5.7676 6.9921 6.9921 7.2062 7.2062 7.2604 7.2604 7.3181 7.3181 7.4460 7.4460 7.5603 7.5603 8.4520 8.4520 8.5951 8.5951 8.6460 8.6460 8.7255 8.7255 9.0952 9.0952 9.1748 9.1748 9.2414 9.2414 9.3081 9.3082 9.4213 9.4222 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 27366 PWs) bands (ev): -26.0569 -26.0569 -26.0567 -26.0567 -26.0422 -26.0422 -26.0420 -26.0420 -11.7600 -11.7600 -11.7583 -11.7583 -11.7442 -11.7442 -11.7425 -11.7425 -11.5591 -11.5591 -11.5505 -11.5505 -11.5125 -11.5125 -11.5004 -11.5004 -11.2830 -11.2830 -11.2457 -11.2457 -11.1664 -11.1664 -11.1452 -11.1452 -11.0296 -11.0296 -11.0282 -11.0282 -10.9483 -10.9483 -10.8876 -10.8876 -10.8681 -10.8681 -10.8347 -10.8347 -10.8082 -10.8082 -10.7971 -10.7971 -10.5385 -10.5385 -10.5356 -10.5356 -10.3614 -10.3614 -10.3476 -10.3476 -10.2881 -10.2881 -10.2640 -10.2640 -10.1962 -10.1962 -10.1837 -10.1837 -10.0521 -10.0521 -10.0271 -10.0271 -9.9982 -9.9982 -9.9910 -9.9910 -9.7084 -9.7084 -9.7025 -9.7025 -9.6600 -9.6600 -9.6557 -9.6557 -9.4613 -9.4613 -9.4571 -9.4571 -9.4466 -9.4466 -9.4359 -9.4359 -9.4153 -9.4153 -9.4078 -9.4078 -9.3728 -9.3728 -9.3669 -9.3669 -2.7771 -2.7771 -2.6044 -2.6044 -1.7083 -1.7083 -1.6518 -1.6518 -0.1987 -0.1987 -0.1357 -0.1357 -0.0278 -0.0278 0.0332 0.0332 0.1411 0.1411 0.2234 0.2234 0.2952 0.2952 0.4130 0.4130 0.5125 0.5125 0.6356 0.6356 0.7492 0.7492 0.8463 0.8463 0.9069 0.9069 1.0156 1.0156 1.0414 1.0414 1.1327 1.1327 1.1780 1.1780 1.2281 1.2281 1.3249 1.3249 1.4042 1.4042 1.4382 1.4382 1.4872 1.4872 1.5388 1.5388 1.6210 1.6210 1.6775 1.6775 1.7219 1.7219 1.8058 1.8058 1.8507 1.8507 1.9160 1.9160 1.9414 1.9414 2.0720 2.0720 2.1182 2.1182 2.3973 2.3973 2.4308 2.4308 5.4696 5.4696 5.5382 5.5382 6.6495 6.6495 6.9013 6.9013 7.1183 7.1183 7.3484 7.3484 7.8189 7.8189 7.8525 7.8525 8.4885 8.4885 8.6133 8.6133 8.7450 8.7450 8.9478 8.9478 8.9860 8.9860 9.1022 9.1022 9.3500 9.3500 9.3997 9.3997 9.5619 9.5619 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2639 ( 27384 PWs) bands (ev): -26.0569 -26.0569 -26.0567 -26.0567 -26.0422 -26.0422 -26.0421 -26.0421 -11.7588 -11.7588 -11.7575 -11.7575 -11.7451 -11.7451 -11.7426 -11.7426 -11.5587 -11.5587 -11.5499 -11.5499 -11.5128 -11.5128 -11.5006 -11.5006 -11.2841 -11.2841 -11.2497 -11.2497 -11.1678 -11.1678 -11.1520 -11.1520 -11.0278 -11.0278 -11.0259 -11.0259 -10.9378 -10.9378 -10.8877 -10.8877 -10.8653 -10.8653 -10.8393 -10.8393 -10.8083 -10.8083 -10.8003 -10.8003 -10.5376 -10.5376 -10.5354 -10.5354 -10.3535 -10.3535 -10.3429 -10.3429 -10.2860 -10.2860 -10.2599 -10.2599 -10.2047 -10.2047 -10.1942 -10.1942 -10.0528 -10.0528 -10.0268 -10.0268 -9.9972 -9.9972 -9.9874 -9.9874 -9.7104 -9.7104 -9.7032 -9.7032 -9.6613 -9.6613 -9.6531 -9.6531 -9.4621 -9.4621 -9.4578 -9.4578 -9.4475 -9.4475 -9.4374 -9.4374 -9.4159 -9.4159 -9.4061 -9.4061 -9.3760 -9.3760 -9.3630 -9.3630 -2.7998 -2.7998 -2.5654 -2.5654 -1.7013 -1.7013 -1.6885 -1.6885 -0.1457 -0.1457 -0.1227 -0.1227 -0.0431 -0.0431 0.0285 0.0285 0.1387 0.1387 0.2337 0.2337 0.3037 0.3037 0.3962 0.3962 0.4669 0.4669 0.6492 0.6492 0.6899 0.6899 0.8141 0.8141 0.9420 0.9420 0.9886 0.9886 1.0623 1.0623 1.1235 1.1235 1.1649 1.1649 1.2427 1.2427 1.3385 1.3385 1.3922 1.3922 1.4644 1.4644 1.5347 1.5347 1.5621 1.5621 1.6377 1.6377 1.6960 1.6960 1.7256 1.7256 1.7925 1.7925 1.8321 1.8321 1.9109 1.9109 1.9515 1.9515 2.0573 2.0573 2.1159 2.1159 2.3880 2.3880 2.4337 2.4337 5.3063 5.3063 5.6236 5.6236 6.7938 6.7938 6.9874 6.9874 7.2225 7.2225 7.3493 7.3493 7.7529 7.7529 7.8597 7.8597 8.3679 8.3679 8.4666 8.4666 8.7161 8.7161 8.9272 8.9272 9.0086 9.0086 9.1536 9.1536 9.1848 9.1848 9.3407 9.3407 9.5070 9.5072 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 27378 PWs) bands (ev): -26.0568 -26.0568 -26.0568 -26.0568 -26.0422 -26.0422 -26.0421 -26.0421 -11.7616 -11.7616 -11.7551 -11.7551 -11.7468 -11.7468 -11.7384 -11.7384 -11.5570 -11.5570 -11.5551 -11.5551 -11.5111 -11.5111 -11.5024 -11.5024 -11.2605 -11.2605 -11.2595 -11.2595 -11.1579 -11.1579 -11.1552 -11.1552 -11.0385 -11.0385 -11.0264 -11.0264 -10.9310 -10.9310 -10.9132 -10.9132 -10.8704 -10.8704 -10.8466 -10.8466 -10.8085 -10.8085 -10.7997 -10.7997 -10.5374 -10.5374 -10.5359 -10.5359 -10.3595 -10.3595 -10.3429 -10.3429 -10.2808 -10.2808 -10.2501 -10.2501 -10.1819 -10.1819 -10.1724 -10.1724 -10.0534 -10.0534 -10.0339 -10.0339 -10.0234 -10.0234 -9.9676 -9.9676 -9.7055 -9.7055 -9.7016 -9.7016 -9.6663 -9.6663 -9.6577 -9.6577 -9.4619 -9.4619 -9.4576 -9.4576 -9.4516 -9.4516 -9.4280 -9.4280 -9.4154 -9.4154 -9.4016 -9.4016 -9.3913 -9.3913 -9.3733 -9.3733 -2.6806 -2.6806 -2.6801 -2.6801 -1.6893 -1.6893 -1.6890 -1.6890 -0.2444 -0.2444 -0.0726 -0.0726 -0.0122 -0.0122 0.1040 0.1040 0.1552 0.1552 0.2162 0.2162 0.2565 0.2565 0.4274 0.4274 0.5545 0.5545 0.5663 0.5663 0.7876 0.7876 0.8328 0.8328 0.8822 0.8822 0.9448 0.9448 1.0356 1.0356 1.0757 1.0757 1.1926 1.1926 1.2634 1.2634 1.3026 1.3026 1.3424 1.3424 1.4142 1.4142 1.4788 1.4788 1.5662 1.5662 1.6478 1.6478 1.6614 1.6614 1.7465 1.7465 1.8049 1.8049 1.8471 1.8471 1.9354 1.9354 1.9975 1.9975 2.0618 2.0618 2.1577 2.1577 2.3599 2.3599 2.3973 2.3973 5.5123 5.5123 5.5129 5.5129 6.7386 6.7386 6.8334 6.8334 6.9530 6.9530 7.3938 7.3938 7.9529 7.9529 7.9768 7.9768 8.3981 8.3981 8.6697 8.6697 8.7587 8.7587 8.8153 8.8153 9.0704 9.0704 9.2895 9.2895 9.3821 9.3821 9.3961 9.3961 9.5577 9.5578 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2639 ( 27438 PWs) bands (ev): -26.0568 -26.0568 -26.0568 -26.0568 -26.0422 -26.0422 -26.0421 -26.0421 -11.7619 -11.7619 -11.7548 -11.7548 -11.7465 -11.7465 -11.7377 -11.7377 -11.5564 -11.5564 -11.5543 -11.5543 -11.5117 -11.5117 -11.5026 -11.5026 -11.2700 -11.2700 -11.2613 -11.2613 -11.1617 -11.1617 -11.1501 -11.1501 -11.0391 -11.0391 -11.0215 -11.0215 -10.9293 -10.9293 -10.9125 -10.9125 -10.8686 -10.8686 -10.8484 -10.8484 -10.8068 -10.8068 -10.8021 -10.8021 -10.5367 -10.5367 -10.5356 -10.5356 -10.3483 -10.3483 -10.3409 -10.3409 -10.2751 -10.2751 -10.2528 -10.2528 -10.1921 -10.1921 -10.1812 -10.1812 -10.0495 -10.0495 -10.0357 -10.0357 -10.0229 -10.0229 -9.9655 -9.9655 -9.7052 -9.7052 -9.7024 -9.7024 -9.6673 -9.6673 -9.6563 -9.6563 -9.4623 -9.4623 -9.4573 -9.4573 -9.4522 -9.4522 -9.4263 -9.4263 -9.4194 -9.4194 -9.3994 -9.3994 -9.3904 -9.3904 -9.3758 -9.3758 -2.6754 -2.6754 -2.6748 -2.6748 -1.7028 -1.7028 -1.7016 -1.7016 -0.2235 -0.2235 -0.0245 -0.0245 0.0529 0.0529 0.0932 0.0932 0.1280 0.1280 0.2018 0.2018 0.2567 0.2567 0.4210 0.4210 0.5049 0.5049 0.5368 0.5368 0.6876 0.6876 0.7333 0.7333 0.8699 0.8699 0.9672 0.9672 1.0480 1.0480 1.1097 1.1097 1.1862 1.1862 1.3146 1.3146 1.3417 1.3417 1.4128 1.4128 1.4766 1.4766 1.5404 1.5404 1.5972 1.5972 1.6452 1.6452 1.6810 1.6810 1.7673 1.7673 1.8254 1.8254 1.8274 1.8274 1.8956 1.8956 1.9836 1.9836 2.0420 2.0420 2.1611 2.1611 2.2957 2.2957 2.3356 2.3356 5.4901 5.4901 5.4919 5.4919 6.8558 6.8558 6.9715 6.9715 7.1007 7.1007 7.2642 7.2642 7.8918 7.8918 7.9163 7.9163 8.3591 8.3591 8.6282 8.6282 8.7046 8.7046 8.7229 8.7229 9.0871 9.0871 9.1182 9.1182 9.1434 9.1434 9.5686 9.5686 9.5979 9.5979 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3849 0.2639 ( 27384 PWs) bands (ev): -26.0569 -26.0569 -26.0567 -26.0567 -26.0422 -26.0422 -26.0421 -26.0421 -11.7595 -11.7595 -11.7573 -11.7573 -11.7443 -11.7443 -11.7430 -11.7430 -11.5586 -11.5586 -11.5499 -11.5499 -11.5128 -11.5128 -11.5006 -11.5006 -11.2834 -11.2834 -11.2526 -11.2526 -11.1660 -11.1660 -11.1506 -11.1506 -11.0289 -11.0289 -11.0257 -11.0257 -10.9394 -10.9394 -10.8869 -10.8869 -10.8662 -10.8662 -10.8379 -10.8379 -10.8080 -10.8080 -10.8005 -10.8005 -10.5376 -10.5376 -10.5354 -10.5354 -10.3539 -10.3539 -10.3439 -10.3439 -10.2853 -10.2853 -10.2622 -10.2622 -10.2048 -10.2048 -10.1883 -10.1883 -10.0517 -10.0517 -10.0282 -10.0282 -9.9982 -9.9982 -9.9903 -9.9903 -9.7097 -9.7097 -9.7025 -9.7025 -9.6614 -9.6614 -9.6531 -9.6531 -9.4617 -9.4617 -9.4578 -9.4578 -9.4477 -9.4477 -9.4371 -9.4371 -9.4166 -9.4166 -9.4045 -9.4045 -9.3744 -9.3744 -9.3661 -9.3661 -2.7990 -2.7990 -2.5665 -2.5665 -1.7147 -1.7147 -1.6735 -1.6735 -0.1968 -0.1968 -0.1027 -0.1027 -0.0211 -0.0211 0.0607 0.0607 0.1053 0.1053 0.2296 0.2296 0.2887 0.2887 0.4558 0.4558 0.5037 0.5037 0.6107 0.6107 0.6736 0.6736 0.8201 0.8201 0.9071 0.9071 0.9935 0.9935 1.0322 1.0322 1.1110 1.1110 1.1871 1.1871 1.2523 1.2523 1.3480 1.3480 1.4399 1.4399 1.4758 1.4758 1.5229 1.5229 1.5528 1.5528 1.6258 1.6258 1.6653 1.6653 1.7165 1.7165 1.8059 1.8059 1.8407 1.8407 1.9118 1.9118 1.9350 1.9350 2.0665 2.0665 2.1247 2.1247 2.3744 2.3744 2.4507 2.4507 5.2958 5.2958 5.6291 5.6291 6.7985 6.7985 7.0026 7.0026 7.1876 7.1876 7.4031 7.4031 7.6557 7.6557 7.9143 7.9143 8.3640 8.3640 8.4687 8.4687 8.7484 8.7484 8.9120 8.9120 9.0275 9.0275 9.0972 9.0972 9.2726 9.2726 9.3125 9.3125 9.4784 9.4784 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.5774 0.2639 ( 27438 PWs) bands (ev): -26.0568 -26.0568 -26.0568 -26.0568 -26.0422 -26.0422 -26.0421 -26.0421 -11.7600 -11.7600 -11.7547 -11.7547 -11.7465 -11.7465 -11.7397 -11.7397 -11.5568 -11.5568 -11.5542 -11.5542 -11.5113 -11.5113 -11.5027 -11.5027 -11.2712 -11.2712 -11.2614 -11.2614 -11.1610 -11.1610 -11.1487 -11.1487 -11.0384 -11.0384 -11.0227 -11.0227 -10.9298 -10.9298 -10.9116 -10.9116 -10.8691 -10.8691 -10.8481 -10.8481 -10.8076 -10.8076 -10.8015 -10.8015 -10.5368 -10.5368 -10.5357 -10.5357 -10.3520 -10.3520 -10.3410 -10.3410 -10.2765 -10.2765 -10.2500 -10.2500 -10.1861 -10.1861 -10.1811 -10.1811 -10.0525 -10.0525 -10.0357 -10.0357 -10.0231 -10.0231 -9.9669 -9.9669 -9.7054 -9.7054 -9.7014 -9.7014 -9.6705 -9.6705 -9.6527 -9.6527 -9.4620 -9.4620 -9.4578 -9.4578 -9.4519 -9.4519 -9.4280 -9.4280 -9.4187 -9.4187 -9.3993 -9.3993 -9.3915 -9.3915 -9.3741 -9.3741 -2.6757 -2.6757 -2.6750 -2.6750 -1.6997 -1.6997 -1.6986 -1.6986 -0.1334 -0.1334 -0.1081 -0.1081 -0.0388 -0.0388 -0.0145 -0.0145 0.1313 0.1313 0.2255 0.2255 0.2975 0.2975 0.4956 0.4956 0.4962 0.4962 0.6419 0.6419 0.7360 0.7360 0.8136 0.8136 0.8480 0.8480 0.9694 0.9694 1.0516 1.0516 1.0889 1.0889 1.0968 1.0968 1.3309 1.3309 1.3397 1.3397 1.3862 1.3862 1.4634 1.4634 1.4732 1.4732 1.5746 1.5746 1.6371 1.6371 1.6624 1.6624 1.7537 1.7537 1.8335 1.8335 1.8473 1.8473 1.9140 1.9140 2.0016 2.0016 2.0681 2.0681 2.1573 2.1573 2.3070 2.3070 2.3430 2.3430 5.4771 5.4771 5.4775 5.4775 6.6916 6.6916 7.0116 7.0116 7.1487 7.1487 7.6258 7.6258 7.8696 7.8696 7.8751 7.8751 8.1961 8.1961 8.6007 8.6007 8.6819 8.6819 8.7202 8.7202 8.9424 8.9424 9.2190 9.2190 9.2312 9.2312 9.5548 9.5549 9.5577 9.5579 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.9296 ev ! total energy = -1155.44796431 Ry Harris-Foulkes estimate = -1155.44796431 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -489.25100909 Ry hartree contribution = 321.15795778 Ry xc contribution = -334.59855187 Ry ewald contribution = -652.75636113 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file KInBr3.save init_run : 5.96s CPU 6.58s WALL ( 1 calls) electrons : 209.65s CPU 213.09s WALL ( 1 calls) Called by init_run: wfcinit : 5.20s CPU 5.27s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 183.04s CPU 184.33s WALL ( 11 calls) sum_band : 24.32s CPU 25.41s WALL ( 11 calls) v_of_rho : 0.18s CPU 0.19s WALL ( 11 calls) v_h : 0.02s CPU 0.02s WALL ( 11 calls) v_xc : 0.17s CPU 0.17s WALL ( 11 calls) newd : 1.96s CPU 3.01s WALL ( 11 calls) mix_rho : 0.14s CPU 0.14s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.30s WALL ( 184 calls) cegterg : 178.11s CPU 179.29s WALL ( 88 calls) Called by sum_band: sum_band:bec : 1.11s CPU 1.13s WALL ( 88 calls) addusdens : 1.53s CPU 2.40s WALL ( 11 calls) Called by *egterg: h_psi : 111.43s CPU 112.46s WALL ( 478 calls) s_psi : 8.51s CPU 8.49s WALL ( 478 calls) g_psi : 0.15s CPU 0.15s WALL ( 382 calls) cdiaghg : 39.24s CPU 39.42s WALL ( 462 calls) cegterg:over : 9.18s CPU 9.17s WALL ( 382 calls) cegterg:upda : 6.60s CPU 6.58s WALL ( 382 calls) cegterg:last : 2.67s CPU 2.65s WALL ( 88 calls) cdiaghg:chol : 1.88s CPU 1.91s WALL ( 462 calls) cdiaghg:inve : 1.61s CPU 1.61s WALL ( 462 calls) cdiaghg:para : 2.99s CPU 3.09s WALL ( 924 calls) Called by h_psi: h_psi:vloc : 94.88s CPU 95.83s WALL ( 478 calls) h_psi:vnl : 16.06s CPU 16.14s WALL ( 478 calls) add_vuspsi : 7.34s CPU 7.38s WALL ( 478 calls) General routines calbec : 12.07s CPU 12.08s WALL ( 566 calls) fft : 0.77s CPU 0.73s WALL ( 335 calls) ffts : 0.08s CPU 0.10s WALL ( 88 calls) fftw : 107.48s CPU 108.94s WALL ( 232152 calls) interpolate : 0.20s CPU 0.21s WALL ( 88 calls) Parallel routines fft_scatter : 61.02s CPU 61.90s WALL ( 232575 calls) PWSCF : 3m46.80s CPU 3m54.09s WALL This run was terminated on: 4:20:12 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=