Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:32:23 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 86 86 22 6874 6874 920 Max 87 87 23 6879 6879 927 Sum 6223 6223 1631 495117 495117 66539 bravais-lattice index = 14 lattice parameter (alat) = 12.9635 a.u. unit-cell volume = 5123.6884 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 12.963520 celldm(2)= 1.454810 celldm(3)= 1.616618 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.454810 0.000000 ) a(3) = ( 0.000000 0.000000 1.616618 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.687375 -0.000000 ) b(3) = ( 0.000000 0.000000 0.618575 ) PseudoPot. # 1 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential I 7.00 126.90450 I( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7274052 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8083090 ) 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 [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.7274052 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8083090 ) 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 [0,1,0] -C2 -2 180 deg rotation - cart. axis [0,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [0,1,0] E Cartesian axes number of k points= 10 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 0.2061918), wk = 0.0740741 k( 3) = ( 0.0000000 0.2291249 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.2291249 0.2061918), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2061918), wk = 0.0740741 k( 7) = ( 0.3333333 0.2291249 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.2291249 0.2061918), wk = 0.1481481 k( 9) = ( -0.3333333 0.0000000 0.2061918), wk = 0.0740741 k( 10) = ( -0.3333333 -0.2291249 0.2061918), wk = 0.1481481 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 = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( -0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 10) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.1481481 Dense grid: 495117 G-vectors FFT dimensions: ( 75, 108, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.83 Mb ( 1742, 144) NL pseudopotentials 8.72 Mb ( 871, 656) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 6876) G-vector shells 0.03 Mb ( 3381) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 15.31 Mb ( 1742, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 2.88 Mb ( 656, 2, 144) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 119.84629, renormalised to 120.00000 Starting wfc are 136 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 8.7 secs per-process dynamical memory: 124.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.87E-04, avg # of iterations = 8.4 total cpu time spent up to now is 61.8 secs total energy = -559.24745758 Ry Harris-Foulkes estimate = -559.49797941 Ry estimated scf accuracy < 0.39248199 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-04, avg # of iterations = 2.0 total cpu time spent up to now is 85.6 secs total energy = -559.30021527 Ry Harris-Foulkes estimate = -559.39435276 Ry estimated scf accuracy < 0.15348615 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-04, avg # of iterations = 3.5 total cpu time spent up to now is 109.0 secs total energy = -559.34709818 Ry Harris-Foulkes estimate = -559.36558351 Ry estimated scf accuracy < 0.03995067 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-05, avg # of iterations = 3.9 total cpu time spent up to now is 132.3 secs total energy = -559.35500449 Ry Harris-Foulkes estimate = -559.35539134 Ry estimated scf accuracy < 0.00102408 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-07, avg # of iterations = 12.4 total cpu time spent up to now is 168.9 secs total energy = -559.35535205 Ry Harris-Foulkes estimate = -559.35545429 Ry estimated scf accuracy < 0.00026892 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-07, avg # of iterations = 2.0 total cpu time spent up to now is 190.8 secs total energy = -559.35542600 Ry Harris-Foulkes estimate = -559.35543775 Ry estimated scf accuracy < 0.00003309 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-08, avg # of iterations = 2.5 total cpu time spent up to now is 213.2 secs total energy = -559.35543536 Ry Harris-Foulkes estimate = -559.35543562 Ry estimated scf accuracy < 0.00000168 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 4.0 total cpu time spent up to now is 246.3 secs total energy = -559.35543669 Ry Harris-Foulkes estimate = -559.35543668 Ry estimated scf accuracy < 0.00000014 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 2.1 total cpu time spent up to now is 270.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 61951 PWs) bands (ev): -16.3910 -16.3910 -16.3874 -16.3874 -16.3827 -16.3827 -16.3807 -16.3807 -9.9887 -9.9887 -9.8627 -9.8627 -9.8296 -9.8296 -9.7668 -9.7668 -8.7522 -8.7522 -8.7476 -8.7476 -8.7281 -8.7281 -8.5306 -8.5306 -7.9344 -7.9344 -7.9086 -7.9086 -7.8970 -7.8970 -7.8582 -7.8582 -5.2202 -5.2202 -5.1841 -5.1841 -5.1782 -5.1782 -5.1372 -5.1372 -3.8694 -3.8694 -3.8150 -3.8150 -3.7830 -3.7830 -3.7702 -3.7702 -3.7576 -3.7576 -3.7391 -3.7391 -3.7133 -3.7133 -3.6595 -3.6595 -1.3771 -1.3771 -1.2885 -1.2885 -1.1217 -1.1217 -1.0114 -1.0114 0.0692 0.0692 0.1147 0.1147 0.4629 0.4629 0.5306 0.5306 0.6195 0.6195 0.7340 0.7340 0.7487 0.7487 0.8248 0.8248 0.9660 0.9660 1.1166 1.1166 1.2136 1.2136 1.2704 1.2704 1.4512 1.4512 1.5252 1.5252 1.7157 1.7157 1.7632 1.7632 1.8043 1.8043 1.9253 1.9253 2.0185 2.0185 2.0383 2.0383 2.0758 2.0758 2.1312 2.1312 2.2282 2.2282 2.3456 2.3456 2.4784 2.4784 2.6162 2.6162 2.7605 2.7605 2.7709 2.7709 4.5778 4.5778 4.6710 4.6710 4.7361 4.7361 4.9495 4.9495 7.1175 7.1175 7.7368 7.7368 7.7478 7.7478 7.7632 7.7632 8.0277 8.0277 8.0998 8.0998 8.1125 8.1125 8.1267 8.1267 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2062 ( 61968 PWs) bands (ev): -16.3902 -16.3902 -16.3885 -16.3885 -16.3820 -16.3820 -16.3811 -16.3811 -9.9633 -9.9633 -9.9020 -9.9020 -9.8128 -9.8128 -9.7801 -9.7801 -8.7516 -8.7516 -8.7335 -8.7335 -8.6754 -8.6754 -8.5730 -8.5730 -7.9282 -7.9282 -7.9123 -7.9123 -7.9027 -7.9027 -7.8753 -7.8753 -5.2089 -5.2089 -5.1888 -5.1888 -5.1703 -5.1703 -5.1479 -5.1479 -3.8511 -3.8511 -3.8179 -3.8179 -3.7800 -3.7800 -3.7589 -3.7589 -3.7533 -3.7533 -3.7353 -3.7353 -3.7237 -3.7237 -3.6817 -3.6817 -1.3075 -1.3075 -1.2307 -1.2307 -1.1758 -1.1758 -1.0951 -1.0951 0.0871 0.0871 0.1000 0.1000 0.4144 0.4144 0.4431 0.4431 0.5965 0.5965 0.6579 0.6579 0.7564 0.7564 0.8873 0.8873 1.0801 1.0801 1.1095 1.1095 1.1820 1.1820 1.2654 1.2654 1.4989 1.4989 1.5739 1.5739 1.5974 1.5974 1.8451 1.8451 1.8922 1.8922 1.9539 1.9539 2.0055 2.0055 2.0767 2.0767 2.1139 2.1139 2.1650 2.1650 2.2481 2.2481 2.3355 2.3355 2.4746 2.4746 2.6187 2.6187 2.6960 2.6960 2.7732 2.7732 4.5534 4.5534 4.6241 4.6241 4.6597 4.6597 4.7799 4.7799 7.4534 7.4534 7.8564 7.8565 7.9078 7.9079 7.9281 7.9281 8.0118 8.0119 8.0840 8.0840 8.0973 8.0978 8.1368 8.1372 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2291-0.0000 ( 61914 PWs) bands (ev): -16.3901 -16.3901 -16.3883 -16.3883 -16.3822 -16.3822 -16.3812 -16.3812 -9.9682 -9.9682 -9.9134 -9.9134 -9.7986 -9.7986 -9.7753 -9.7753 -8.7627 -8.7627 -8.7548 -8.7548 -8.6542 -8.6542 -8.5650 -8.5650 -7.9318 -7.9318 -7.9154 -7.9154 -7.8957 -7.8957 -7.8723 -7.8723 -5.2119 -5.2119 -5.1924 -5.1924 -5.1664 -5.1664 -5.1454 -5.1454 -3.8500 -3.8500 -3.8192 -3.8192 -3.7876 -3.7876 -3.7571 -3.7571 -3.7528 -3.7528 -3.7451 -3.7451 -3.7144 -3.7144 -3.6755 -3.6755 -1.3591 -1.3591 -1.3131 -1.3131 -1.0996 -1.0996 -1.0427 -1.0427 0.0612 0.0612 0.0858 0.0858 0.4386 0.4386 0.4788 0.4788 0.6127 0.6127 0.6150 0.6150 0.7675 0.7675 0.8952 0.8952 1.0659 1.0659 1.1614 1.1614 1.1697 1.1697 1.2727 1.2727 1.5102 1.5102 1.5544 1.5544 1.6718 1.6718 1.7846 1.7846 1.8063 1.8063 1.8678 1.8678 2.0007 2.0007 2.0533 2.0533 2.1806 2.1806 2.1954 2.1954 2.2477 2.2477 2.3520 2.3520 2.5154 2.5154 2.5413 2.5413 2.7585 2.7585 2.7839 2.7839 4.5384 4.5384 4.5854 4.5854 4.7061 4.7061 4.8085 4.8085 7.5065 7.5065 7.7609 7.7609 7.9167 7.9167 7.9281 7.9281 8.0425 8.0425 8.1136 8.1136 8.3857 8.3857 8.4090 8.4090 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2291 0.2062 ( 61924 PWs) bands (ev): -16.3897 -16.3897 -16.3887 -16.3887 -16.3820 -16.3820 -16.3814 -16.3814 -9.9501 -9.9501 -9.9195 -9.9195 -9.8069 -9.8069 -9.7903 -9.7903 -8.7391 -8.7391 -8.7212 -8.7212 -8.6524 -8.6524 -8.5961 -8.5961 -7.9272 -7.9272 -7.9194 -7.9194 -7.9029 -7.9029 -7.8880 -7.8880 -5.2037 -5.2037 -5.1934 -5.1934 -5.1635 -5.1635 -5.1525 -5.1525 -3.8437 -3.8437 -3.8266 -3.8266 -3.7709 -3.7709 -3.7642 -3.7642 -3.7562 -3.7562 -3.7412 -3.7412 -3.7033 -3.7033 -3.6845 -3.6845 -1.2977 -1.2977 -1.2595 -1.2595 -1.1712 -1.1712 -1.1289 -1.1289 0.0292 0.0292 0.0534 0.0534 0.4507 0.4507 0.5450 0.5450 0.5898 0.5898 0.6199 0.6199 0.7713 0.7713 0.8601 0.8601 1.0905 1.0905 1.1477 1.1477 1.2220 1.2220 1.3007 1.3007 1.5466 1.5466 1.6345 1.6345 1.6732 1.6732 1.8480 1.8480 1.8610 1.8610 1.9316 1.9316 2.0063 2.0063 2.0341 2.0341 2.0995 2.0995 2.1461 2.1461 2.2031 2.2031 2.2862 2.2862 2.4914 2.4914 2.5681 2.5681 2.6636 2.6636 2.7083 2.7083 4.6034 4.6034 4.6614 4.6614 4.7237 4.7237 4.8154 4.8154 7.6278 7.6278 7.9145 7.9145 7.9408 7.9408 8.0043 8.0043 8.0307 8.0307 8.0765 8.0765 8.2043 8.2043 8.3391 8.3391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 61911 PWs) bands (ev): -16.3878 -16.3878 -16.3856 -16.3856 -16.3833 -16.3833 -16.3826 -16.3826 -9.9551 -9.9551 -9.8756 -9.8756 -9.8388 -9.8388 -9.7911 -9.7911 -8.7656 -8.7656 -8.7639 -8.7639 -8.6849 -8.6849 -8.5861 -8.5861 -7.9268 -7.9268 -7.9140 -7.9140 -7.8888 -7.8888 -7.8699 -7.8699 -5.2093 -5.2093 -5.1883 -5.1883 -5.1509 -5.1509 -5.1228 -5.1228 -3.8469 -3.8469 -3.8340 -3.8340 -3.7692 -3.7692 -3.7529 -3.7529 -3.7281 -3.7281 -3.7156 -3.7156 -3.6919 -3.6919 -3.6674 -3.6674 -1.3157 -1.3157 -1.2840 -1.2840 -1.1154 -1.1154 -1.0578 -1.0578 0.1050 0.1050 0.1550 0.1550 0.2413 0.2413 0.3629 0.3629 0.6596 0.6596 0.6798 0.6798 0.7826 0.7826 0.8250 0.8250 0.9898 0.9898 1.0401 1.0401 1.2697 1.2697 1.3317 1.3317 1.5347 1.5347 1.5960 1.5960 1.6917 1.6917 1.8232 1.8232 1.8489 1.8489 1.8954 1.8954 1.9480 1.9480 2.0432 2.0432 2.0659 2.0659 2.1861 2.1861 2.2524 2.2524 2.3407 2.3407 2.5112 2.5112 2.5600 2.5600 2.7536 2.7536 2.8004 2.8004 4.6144 4.6144 4.6548 4.6548 4.7851 4.7851 4.8889 4.8889 7.7116 7.7116 7.7776 7.7776 7.8694 7.8694 7.9735 7.9735 7.9974 7.9974 8.0409 8.0409 8.1492 8.1492 8.3436 8.3436 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.2062 ( 61879 PWs) bands (ev): -16.3873 -16.3873 -16.3862 -16.3862 -16.3830 -16.3830 -16.3827 -16.3827 -9.9308 -9.9308 -9.8738 -9.8738 -9.8556 -9.8556 -9.8128 -9.8128 -8.7439 -8.7439 -8.7067 -8.7067 -8.7005 -8.7005 -8.6208 -8.6208 -7.9221 -7.9221 -7.9091 -7.9091 -7.9046 -7.9046 -7.8860 -7.8860 -5.1999 -5.1999 -5.1785 -5.1785 -5.1588 -5.1588 -5.1304 -5.1304 -3.8289 -3.8289 -3.8090 -3.8090 -3.7755 -3.7755 -3.7593 -3.7593 -3.7337 -3.7337 -3.7134 -3.7134 -3.7074 -3.7074 -3.6728 -3.6728 -1.2601 -1.2601 -1.2277 -1.2277 -1.1577 -1.1577 -1.1187 -1.1187 0.0363 0.0363 0.0996 0.0996 0.2253 0.2253 0.2695 0.2695 0.6496 0.6496 0.7116 0.7116 0.8419 0.8419 0.9146 0.9146 1.0283 1.0283 1.0762 1.0762 1.2120 1.2120 1.3062 1.3062 1.5752 1.5752 1.6424 1.6424 1.7310 1.7310 1.8028 1.8028 1.9179 1.9179 1.9746 1.9746 1.9971 1.9971 2.0598 2.0598 2.0712 2.0712 2.1613 2.1613 2.2042 2.2042 2.2854 2.2854 2.5243 2.5243 2.5999 2.5999 2.6764 2.6764 2.7525 2.7525 4.6020 4.6020 4.6515 4.6515 4.7041 4.7041 4.7950 4.7950 7.6276 7.6276 7.7435 7.7435 7.9764 7.9764 7.9940 7.9940 8.0611 8.0611 8.2124 8.2124 8.2429 8.2429 8.3041 8.3041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2291-0.0000 ( 61898 PWs) bands (ev): -16.3872 -16.3872 -16.3861 -16.3861 -16.3831 -16.3831 -16.3828 -16.3828 -9.9417 -9.9417 -9.9058 -9.9058 -9.8201 -9.8201 -9.7999 -9.7999 -8.7649 -8.7649 -8.7628 -8.7628 -8.6490 -8.6490 -8.6012 -8.6012 -7.9236 -7.9236 -7.9102 -7.9102 -7.9006 -7.9006 -7.8839 -7.8839 -5.1991 -5.1991 -5.1763 -5.1763 -5.1590 -5.1590 -5.1342 -5.1342 -3.8305 -3.8305 -3.8055 -3.8055 -3.7606 -3.7606 -3.7544 -3.7544 -3.7388 -3.7388 -3.7202 -3.7202 -3.7059 -3.7059 -3.6854 -3.6854 -1.3066 -1.3066 -1.2867 -1.2867 -1.1020 -1.1020 -1.0709 -1.0709 0.0013 0.0013 0.0933 0.0933 0.2088 0.2088 0.3455 0.3455 0.6232 0.6232 0.7196 0.7196 0.8403 0.8403 0.9230 0.9230 1.0288 1.0288 1.1151 1.1151 1.2285 1.2285 1.3004 1.3004 1.5355 1.5355 1.5801 1.5801 1.7387 1.7387 1.7868 1.7868 1.8409 1.8409 1.9205 1.9205 1.9707 1.9707 2.0321 2.0321 2.1403 2.1403 2.1982 2.1982 2.2388 2.2388 2.3261 2.3261 2.5215 2.5215 2.5652 2.5652 2.7614 2.7614 2.7834 2.7834 4.5836 4.5836 4.6025 4.6025 4.7559 4.7559 4.8239 4.8239 7.8045 7.8045 7.8610 7.8610 7.9938 7.9938 8.0643 8.0643 8.1166 8.1167 8.1743 8.1744 8.3176 8.3177 8.4181 8.4181 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2291 0.2062 ( 61935 PWs) bands (ev): -16.3870 -16.3870 -16.3864 -16.3864 -16.3830 -16.3830 -16.3828 -16.3828 -9.9216 -9.9216 -9.8964 -9.8964 -9.8398 -9.8398 -9.8217 -9.8217 -8.7335 -8.7335 -8.7180 -8.7180 -8.6670 -8.6670 -8.6311 -8.6311 -7.9213 -7.9213 -7.9130 -7.9130 -7.9085 -7.9085 -7.8967 -7.8967 -5.1913 -5.1913 -5.1722 -5.1722 -5.1627 -5.1627 -5.1399 -5.1399 -3.8182 -3.8182 -3.7994 -3.7994 -3.7754 -3.7754 -3.7595 -3.7595 -3.7334 -3.7334 -3.7220 -3.7220 -3.7009 -3.7009 -3.6814 -3.6814 -1.2618 -1.2618 -1.2463 -1.2463 -1.1635 -1.1635 -1.1434 -1.1434 0.0406 0.0406 0.0931 0.0931 0.2023 0.2023 0.2848 0.2848 0.7100 0.7100 0.7370 0.7370 0.8350 0.8350 0.9058 0.9058 1.0121 1.0121 1.0773 1.0773 1.2479 1.2479 1.3153 1.3153 1.5808 1.5808 1.6404 1.6404 1.7314 1.7314 1.7918 1.7918 1.8680 1.8680 1.9309 1.9309 2.0139 2.0139 2.0589 2.0589 2.0785 2.0785 2.1889 2.1889 2.2330 2.2330 2.2648 2.2648 2.5211 2.5211 2.5772 2.5772 2.6868 2.6868 2.7232 2.7232 4.6412 4.6412 4.6692 4.6692 4.7550 4.7550 4.8066 4.8066 7.7962 7.7962 7.8522 7.8522 7.9690 7.9690 8.0859 8.0859 8.1530 8.1530 8.2029 8.2029 8.3827 8.3827 8.4334 8.4334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.0000 0.2062 ( 61879 PWs) bands (ev): -16.3873 -16.3873 -16.3862 -16.3862 -16.3830 -16.3830 -16.3827 -16.3827 -9.9308 -9.9308 -9.8738 -9.8738 -9.8556 -9.8556 -9.8128 -9.8128 -8.7439 -8.7439 -8.7067 -8.7067 -8.7005 -8.7005 -8.6208 -8.6208 -7.9221 -7.9221 -7.9091 -7.9091 -7.9046 -7.9046 -7.8860 -7.8860 -5.1999 -5.1999 -5.1785 -5.1785 -5.1588 -5.1588 -5.1304 -5.1304 -3.8289 -3.8289 -3.8090 -3.8090 -3.7755 -3.7755 -3.7593 -3.7593 -3.7337 -3.7337 -3.7134 -3.7134 -3.7074 -3.7074 -3.6728 -3.6728 -1.2601 -1.2601 -1.2277 -1.2277 -1.1577 -1.1577 -1.1187 -1.1187 0.0363 0.0363 0.0996 0.0996 0.2253 0.2253 0.2695 0.2695 0.6496 0.6496 0.7116 0.7116 0.8419 0.8419 0.9146 0.9146 1.0283 1.0283 1.0762 1.0762 1.2120 1.2120 1.3062 1.3062 1.5752 1.5752 1.6424 1.6424 1.7310 1.7310 1.8028 1.8028 1.9179 1.9179 1.9746 1.9746 1.9971 1.9971 2.0598 2.0598 2.0712 2.0712 2.1613 2.1613 2.2042 2.2042 2.2854 2.2854 2.5243 2.5243 2.5999 2.5999 2.6764 2.6764 2.7525 2.7525 4.6020 4.6020 4.6515 4.6515 4.7041 4.7041 4.7950 4.7950 7.6276 7.6276 7.7435 7.7435 7.9764 7.9764 7.9940 7.9940 8.0611 8.0611 8.2124 8.2124 8.2429 8.2429 8.3041 8.3041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.3333-0.2291 0.2062 ( 61935 PWs) bands (ev): -16.3870 -16.3870 -16.3864 -16.3864 -16.3830 -16.3830 -16.3828 -16.3828 -9.9216 -9.9216 -9.8964 -9.8964 -9.8398 -9.8398 -9.8217 -9.8217 -8.7335 -8.7335 -8.7180 -8.7180 -8.6670 -8.6670 -8.6311 -8.6311 -7.9213 -7.9213 -7.9130 -7.9130 -7.9085 -7.9085 -7.8967 -7.8967 -5.1913 -5.1913 -5.1722 -5.1722 -5.1627 -5.1627 -5.1399 -5.1399 -3.8182 -3.8182 -3.7994 -3.7994 -3.7754 -3.7754 -3.7595 -3.7595 -3.7334 -3.7334 -3.7220 -3.7220 -3.7009 -3.7009 -3.6814 -3.6814 -1.2618 -1.2618 -1.2463 -1.2463 -1.1635 -1.1635 -1.1434 -1.1434 0.0406 0.0406 0.0931 0.0931 0.2023 0.2023 0.2848 0.2848 0.7100 0.7100 0.7370 0.7370 0.8350 0.8350 0.9058 0.9058 1.0121 1.0121 1.0773 1.0773 1.2479 1.2479 1.3153 1.3153 1.5808 1.5808 1.6404 1.6404 1.7314 1.7314 1.7918 1.7918 1.8680 1.8680 1.9309 1.9309 2.0139 2.0139 2.0589 2.0589 2.0785 2.0785 2.1889 2.1889 2.2330 2.2330 2.2648 2.2648 2.5211 2.5211 2.5772 2.5772 2.6868 2.6868 2.7232 2.7232 4.6412 4.6412 4.6692 4.6692 4.7550 4.7550 4.8066 4.8066 7.7962 7.7962 7.8522 7.8522 7.9690 7.9690 8.0859 8.0859 8.1530 8.1530 8.2029 8.2029 8.3827 8.3827 8.4334 8.4334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.7959 ev ! total energy = -559.35543674 Ry Harris-Foulkes estimate = -559.35543673 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -30.26112599 Ry hartree contribution = 58.76408285 Ry xc contribution = -214.58181397 Ry ewald contribution = -373.27657964 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CsI3.save init_run : 6.88s CPU 7.22s WALL ( 1 calls) electrons : 259.08s CPU 261.46s WALL ( 1 calls) Called by init_run: wfcinit : 5.86s CPU 6.09s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 227.19s CPU 228.24s WALL ( 10 calls) sum_band : 26.69s CPU 27.41s WALL ( 10 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.15s CPU 0.15s WALL ( 10 calls) newd : 5.31s CPU 5.96s WALL ( 10 calls) mix_rho : 0.13s CPU 0.13s WALL ( 10 calls) Called by c_bands: init_us_2 : 1.34s CPU 1.32s WALL ( 210 calls) cegterg : 203.54s CPU 204.57s WALL ( 100 calls) Called by sum_band: sum_band:bec : 1.53s CPU 1.52s WALL ( 100 calls) addusdens : 0.86s CPU 1.44s WALL ( 10 calls) Called by *egterg: h_psi : 134.30s CPU 135.27s WALL ( 590 calls) s_psi : 16.64s CPU 16.63s WALL ( 590 calls) g_psi : 0.44s CPU 0.39s WALL ( 480 calls) cdiaghg : 24.27s CPU 24.32s WALL ( 570 calls) cegterg:over : 11.77s CPU 11.79s WALL ( 480 calls) cegterg:upda : 11.66s CPU 11.72s WALL ( 480 calls) cegterg:last : 3.53s CPU 3.54s WALL ( 100 calls) cdiaghg:chol : 1.14s CPU 1.14s WALL ( 570 calls) cdiaghg:inve : 0.94s CPU 0.89s WALL ( 570 calls) cdiaghg:para : 1.88s CPU 1.83s WALL ( 1140 calls) Called by h_psi: h_psi:vloc : 96.40s CPU 97.38s WALL ( 590 calls) h_psi:vnl : 37.05s CPU 37.05s WALL ( 590 calls) add_vuspsi : 19.01s CPU 19.03s WALL ( 590 calls) General routines calbec : 24.08s CPU 24.06s WALL ( 690 calls) fft : 0.29s CPU 0.33s WALL ( 192 calls) fftw : 108.22s CPU 109.11s WALL ( 194892 calls) Parallel routines fft_scatter : 50.05s CPU 50.63s WALL ( 195084 calls) PWSCF : 4m40.96s CPU 4m46.72s WALL This run was terminated on: 14:37:10 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=