Program PWSCF v.5.1.1 starts on 21Jun2015 at 1:22:11 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 24 20 5 1380 1018 155 Max 25 21 6 1389 1039 168 Sum 1187 977 283 66441 49403 7863 bravais-lattice index = 14 lattice parameter (alat) = 8.0697 a.u. unit-cell volume = 1033.2181 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.069675 celldm(2)= 1.000000 celldm(3)= 2.091428 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.340857 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.340857 0.940115 0.000000 ) a(3) = ( 0.000000 0.000000 2.091428 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.362570 -0.000000 ) b(2) = ( 0.000000 1.063700 -0.000000 ) b(3) = ( 0.000000 0.000000 0.478142 ) PseudoPot. # 1 for Br read from file: /home/autes/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 I read from file: /home/autes/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 atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) I 7.00 126.90450 I( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0457139 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 50 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1593808), wk = 0.0136054 k( 3) = ( 0.0000000 0.1519571 -0.0000000), wk = 0.0136054 k( 4) = ( 0.0000000 0.1519571 0.1593808), wk = 0.0272109 k( 5) = ( 0.0000000 0.3039142 -0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.3039142 0.1593808), wk = 0.0272109 k( 7) = ( 0.0000000 0.4558713 -0.0000000), wk = 0.0136054 k( 8) = ( 0.0000000 0.4558713 0.1593808), wk = 0.0272109 k( 9) = ( 0.1428571 0.0517957 -0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 0.0517957 0.1593808), wk = 0.0272109 k( 11) = ( 0.1428571 0.2037528 -0.0000000), wk = 0.0136054 k( 12) = ( 0.1428571 0.2037528 0.1593808), wk = 0.0272109 k( 13) = ( 0.1428571 0.3557099 -0.0000000), wk = 0.0136054 k( 14) = ( 0.1428571 0.3557099 0.1593808), wk = 0.0272109 k( 15) = ( 0.1428571 0.5076670 -0.0000000), wk = 0.0136054 k( 16) = ( 0.1428571 0.5076670 0.1593808), wk = 0.0272109 k( 17) = ( 0.1428571 -0.4040756 0.0000000), wk = 0.0136054 k( 18) = ( 0.1428571 -0.4040756 0.1593808), wk = 0.0272109 k( 19) = ( 0.1428571 -0.2521185 0.0000000), wk = 0.0136054 k( 20) = ( 0.1428571 -0.2521185 0.1593808), wk = 0.0272109 k( 21) = ( 0.1428571 -0.1001614 0.0000000), wk = 0.0136054 k( 22) = ( 0.1428571 -0.1001614 0.1593808), wk = 0.0272109 k( 23) = ( 0.2857143 0.1035914 -0.0000000), wk = 0.0136054 k( 24) = ( 0.2857143 0.1035914 0.1593808), wk = 0.0272109 k( 25) = ( 0.2857143 0.2555485 -0.0000000), wk = 0.0136054 k( 26) = ( 0.2857143 0.2555485 0.1593808), wk = 0.0272109 k( 27) = ( 0.2857143 0.4075056 -0.0000000), wk = 0.0136054 k( 28) = ( 0.2857143 0.4075056 0.1593808), wk = 0.0272109 k( 29) = ( 0.2857143 0.5594627 -0.0000000), wk = 0.0136054 k( 30) = ( 0.2857143 0.5594627 0.1593808), wk = 0.0272109 k( 31) = ( 0.2857143 -0.3522799 0.0000000), wk = 0.0136054 k( 32) = ( 0.2857143 -0.3522799 0.1593808), wk = 0.0272109 k( 33) = ( 0.2857143 -0.2003228 -0.0000000), wk = 0.0136054 k( 34) = ( 0.2857143 -0.2003228 0.1593808), wk = 0.0272109 k( 35) = ( 0.2857143 -0.0483657 -0.0000000), wk = 0.0136054 k( 36) = ( 0.2857143 -0.0483657 0.1593808), wk = 0.0272109 k( 37) = ( 0.4285714 0.1553871 -0.0000000), wk = 0.0136054 k( 38) = ( 0.4285714 0.1553871 0.1593808), wk = 0.0272109 k( 39) = ( 0.4285714 0.3073442 -0.0000000), wk = 0.0136054 k( 40) = ( 0.4285714 0.3073442 0.1593808), wk = 0.0272109 k( 41) = ( 0.4285714 0.4593013 -0.0000000), wk = 0.0136054 k( 42) = ( 0.4285714 0.4593013 0.1593808), wk = 0.0272109 k( 43) = ( 0.4285714 0.6112584 -0.0000000), wk = 0.0136054 k( 44) = ( 0.4285714 0.6112584 0.1593808), wk = 0.0272109 k( 45) = ( 0.4285714 -0.3004842 -0.0000000), wk = 0.0136054 k( 46) = ( 0.4285714 -0.3004842 0.1593808), wk = 0.0272109 k( 47) = ( 0.4285714 -0.1485271 -0.0000000), wk = 0.0136054 k( 48) = ( 0.4285714 -0.1485271 0.1593808), wk = 0.0272109 k( 49) = ( 0.4285714 0.0034300 -0.0000000), wk = 0.0136054 k( 50) = ( 0.4285714 0.0034300 0.1593808), wk = 0.0272109 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0136054 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0272109 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0272109 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0136054 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0272109 k( 9) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0272109 k( 11) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0136054 k( 12) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0272109 k( 13) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0136054 k( 14) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0272109 k( 15) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0136054 k( 16) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0272109 k( 17) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0136054 k( 18) = ( 0.1428571 -0.4285714 0.3333333), wk = 0.0272109 k( 19) = ( 0.1428571 -0.2857143 0.0000000), wk = 0.0136054 k( 20) = ( 0.1428571 -0.2857143 0.3333333), wk = 0.0272109 k( 21) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0136054 k( 22) = ( 0.1428571 -0.1428571 0.3333333), wk = 0.0272109 k( 23) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0136054 k( 24) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0272109 k( 25) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0136054 k( 26) = ( 0.2857143 0.1428571 0.3333333), wk = 0.0272109 k( 27) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0136054 k( 28) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0272109 k( 29) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0136054 k( 30) = ( 0.2857143 0.4285714 0.3333333), wk = 0.0272109 k( 31) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0136054 k( 32) = ( 0.2857143 -0.4285714 0.3333333), wk = 0.0272109 k( 33) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0136054 k( 34) = ( 0.2857143 -0.2857143 0.3333333), wk = 0.0272109 k( 35) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0136054 k( 36) = ( 0.2857143 -0.1428571 0.3333333), wk = 0.0272109 k( 37) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0136054 k( 38) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0272109 k( 39) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0136054 k( 40) = ( 0.4285714 0.1428571 0.3333333), wk = 0.0272109 k( 41) = ( 0.4285714 0.2857143 -0.0000000), wk = 0.0136054 k( 42) = ( 0.4285714 0.2857143 0.3333333), wk = 0.0272109 k( 43) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0136054 k( 44) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0272109 k( 45) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0136054 k( 46) = ( 0.4285714 -0.4285714 0.3333333), wk = 0.0272109 k( 47) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0136054 k( 48) = ( 0.4285714 -0.2857143 0.3333333), wk = 0.0272109 k( 49) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0136054 k( 50) = ( 0.4285714 -0.1428571 0.3333333), wk = 0.0272109 Dense grid: 66441 G-vectors FFT dimensions: ( 45, 45, 90) Smooth grid: 49403 G-vectors FFT dimensions: ( 40, 40, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 284, 36) NL pseudopotentials 0.21 Mb ( 142, 96) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1383) G-vector shells 0.01 Mb ( 704) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.62 Mb ( 284, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.11 Mb ( 96, 2, 36) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 27.99979, renormalised to 28.00000 Starting wfc are 32 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 43.9 secs per-process dynamical memory: 36.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.58E-04, avg # of iterations = 4.8 total cpu time spent up to now is 65.7 secs total energy = -126.43819363 Ry Harris-Foulkes estimate = -126.45790490 Ry estimated scf accuracy < 0.06907787 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.47E-04, avg # of iterations = 1.1 total cpu time spent up to now is 72.8 secs total energy = -126.43197506 Ry Harris-Foulkes estimate = -126.44108182 Ry estimated scf accuracy < 0.02290029 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.18E-05, avg # of iterations = 1.5 total cpu time spent up to now is 79.5 secs total energy = -126.43343651 Ry Harris-Foulkes estimate = -126.43384672 Ry estimated scf accuracy < 0.00156995 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.61E-06, avg # of iterations = 6.3 total cpu time spent up to now is 92.4 secs total energy = -126.43374844 Ry Harris-Foulkes estimate = -126.43378413 Ry estimated scf accuracy < 0.00013600 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.86E-07, avg # of iterations = 2.1 total cpu time spent up to now is 100.6 secs total energy = -126.43377151 Ry Harris-Foulkes estimate = -126.43377317 Ry estimated scf accuracy < 0.00002151 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.68E-08, avg # of iterations = 1.0 total cpu time spent up to now is 106.9 secs total energy = -126.43377200 Ry Harris-Foulkes estimate = -126.43377274 Ry estimated scf accuracy < 0.00000419 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.50E-08, avg # of iterations = 2.0 total cpu time spent up to now is 114.9 secs total energy = -126.43377284 Ry Harris-Foulkes estimate = -126.43377296 Ry estimated scf accuracy < 0.00000028 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.92E-10, avg # of iterations = 2.0 total cpu time spent up to now is 122.9 secs total energy = -126.43377292 Ry Harris-Foulkes estimate = -126.43377292 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 2.0 total cpu time spent up to now is 130.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6161 PWs) bands (ev): -12.7757 -12.7757 -12.4853 -12.4853 -9.5284 -9.5284 -8.8046 -8.8046 -2.4272 -2.4272 -1.3936 -1.3936 0.0092 0.0092 0.2190 0.2190 0.6848 0.6848 0.8135 0.8135 1.1288 1.1288 1.6777 1.6777 2.3333 2.3333 2.4749 2.4749 3.9389 3.9389 4.7150 4.7150 7.8646 7.8646 8.4705 8.4705 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1594 ( 6162 PWs) bands (ev): -12.7110 -12.7110 -12.5668 -12.5668 -9.3469 -9.3469 -8.9868 -8.9868 -2.2106 -2.2106 -1.7190 -1.7190 0.1957 0.1957 0.3238 0.3238 0.7307 0.7307 0.7985 0.7985 1.1709 1.1709 1.4858 1.4858 2.3465 2.3465 2.4119 2.4119 3.9831 3.9831 4.3666 4.3666 8.3394 8.3394 8.7011 8.7011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1520-0.0000 ( 6137 PWs) bands (ev): -12.7402 -12.7395 -12.4736 -12.4735 -9.4884 -9.4881 -8.8354 -8.8344 -2.4572 -2.4362 -1.5024 -1.4916 -0.2438 -0.1741 0.0173 0.1001 0.5091 0.5715 0.6555 0.6746 1.3242 1.4302 1.6662 1.7719 2.2255 2.3091 2.3796 2.4272 3.8145 3.9189 4.6404 4.7181 8.2329 8.2348 8.7485 8.8111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1520 0.1594 ( 6163 PWs) bands (ev): -12.6801 -12.6796 -12.5477 -12.5474 -9.3244 -9.3243 -8.9994 -8.9987 -2.2543 -2.2399 -1.7897 -1.7858 -0.0978 -0.0798 0.1653 0.2003 0.5623 0.6147 0.6478 0.6920 1.2493 1.3478 1.5482 1.5847 2.2325 2.2667 2.3278 2.3556 4.0549 4.0859 4.4497 4.4952 8.5084 8.5228 8.8837 8.9309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3039-0.0000 ( 6149 PWs) bands (ev): -12.6518 -12.6507 -12.4524 -12.4521 -9.3888 -9.3881 -8.9144 -8.9128 -2.5328 -2.4944 -1.8144 -1.7794 -0.5009 -0.4467 -0.2100 -0.1199 0.3149 0.3898 0.5030 0.5354 1.3191 1.4017 1.6011 1.6561 2.0794 2.1567 2.2260 2.2999 3.9671 4.0676 4.6880 4.7649 8.7599 8.7700 8.9518 8.9682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3039 0.1594 ( 6168 PWs) bands (ev): -12.6056 -12.6048 -12.5061 -12.5059 -9.2700 -9.2699 -9.0337 -9.0326 -2.3329 -2.3074 -1.9258 -1.9157 -0.6384 -0.6218 -0.2416 -0.2236 0.3911 0.4135 0.4906 0.5204 1.3314 1.4092 1.6713 1.7221 2.1041 2.1296 2.3222 2.3312 4.1781 4.2152 4.5434 4.5928 8.9213 8.9324 9.0329 9.0518 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4559-0.0000 ( 6156 PWs) bands (ev): -12.5647 -12.5639 -12.4484 -12.4481 -9.2882 -9.2874 -8.9987 -8.9976 -2.5938 -2.5685 -2.1019 -2.0762 -0.5450 -0.5111 -0.3376 -0.2822 0.2764 0.3202 0.4682 0.4971 1.1358 1.1611 1.3436 1.3573 1.9872 2.0197 2.1731 2.2155 4.2997 4.3383 4.8433 4.8748 8.4539 8.4557 8.7113 8.7130 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4559 0.1594 ( 6157 PWs) bands (ev): -12.5367 -12.5362 -12.4785 -12.4784 -9.2174 -9.2172 -9.0731 -9.0724 -2.3586 -2.3391 -2.0447 -2.0304 -0.9232 -0.9091 -0.6778 -0.6641 0.2827 0.2988 0.3818 0.3962 1.4109 1.4642 1.5810 1.6578 2.1499 2.2195 2.3666 2.4035 4.2298 4.2515 4.5373 4.5633 8.7413 8.7466 8.9092 8.9128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0518-0.0000 ( 6137 PWs) bands (ev): -12.7402 -12.7395 -12.4736 -12.4735 -9.4884 -9.4881 -8.8354 -8.8344 -2.4572 -2.4362 -1.5024 -1.4916 -0.2438 -0.1741 0.0173 0.1001 0.5091 0.5715 0.6555 0.6746 1.3242 1.4302 1.6662 1.7719 2.2255 2.3091 2.3796 2.4272 3.8145 3.9189 4.6404 4.7181 8.2329 8.2348 8.7485 8.8112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.0518 0.1594 ( 6163 PWs) bands (ev): -12.6801 -12.6796 -12.5477 -12.5474 -9.3244 -9.3243 -8.9994 -8.9987 -2.2543 -2.2399 -1.7897 -1.7858 -0.0978 -0.0798 0.1653 0.2003 0.5623 0.6147 0.6478 0.6920 1.2493 1.3478 1.5482 1.5847 2.2325 2.2667 2.3278 2.3556 4.0549 4.0859 4.4497 4.4952 8.5084 8.5228 8.8837 8.9309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2038-0.0000 ( 6145 PWs) bands (ev): -12.6780 -12.6769 -12.4652 -12.4651 -9.4243 -9.4236 -8.9148 -8.9132 -2.5312 -2.4950 -1.7434 -1.7136 -0.3544 -0.2771 -0.0742 0.0172 0.3311 0.3463 0.5331 0.5552 1.3776 1.5112 1.6466 1.7352 2.0821 2.1850 2.3810 2.4280 3.8683 3.9674 4.7425 4.8182 8.6601 8.6711 9.3436 9.4494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2038 0.1594 ( 6160 PWs) bands (ev): -12.6290 -12.6282 -12.5229 -12.5227 -9.2965 -9.2965 -9.0429 -9.0418 -2.3241 -2.2999 -1.8937 -1.8867 -0.4516 -0.4345 -0.0400 -0.0293 0.3648 0.3714 0.4972 0.5021 1.4183 1.4700 1.7408 1.7525 2.1701 2.1903 2.3813 2.3870 4.1616 4.1938 4.5817 4.6316 8.7803 8.7844 9.1852 9.2464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3557-0.0000 ( 6146 PWs) bands (ev): -12.5867 -12.5856 -12.4531 -12.4528 -9.3179 -9.3170 -8.9905 -8.9890 -2.5828 -2.5483 -2.0178 -1.9871 -0.4543 -0.4043 -0.1918 -0.0844 0.1021 0.1560 0.3827 0.4075 1.2289 1.2605 1.4182 1.4443 1.8630 1.9124 2.2921 2.3251 4.2301 4.2725 4.8670 4.9092 9.1383 9.1434 9.3821 9.4181 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3557 0.1594 ( 6157 PWs) bands (ev): -12.5548 -12.5540 -12.4879 -12.4878 -9.2373 -9.2371 -9.0742 -9.0732 -2.3503 -2.3252 -2.0018 -1.9908 -0.7480 -0.7337 -0.4576 -0.4473 0.0576 0.0693 0.2488 0.2589 1.5372 1.5703 1.6768 1.7306 2.1377 2.1709 2.3922 2.4011 4.2089 4.2316 4.5718 4.6002 9.2727 9.2797 9.4402 9.4713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5077-0.0000 ( 6161 PWs) bands (ev): -12.5411 -12.5409 -12.4405 -12.4402 -9.2559 -9.2555 -8.9978 -8.9974 -2.5622 -2.5568 -2.1057 -2.0951 -0.6194 -0.5938 -0.3639 -0.3237 0.0890 0.1264 0.3518 0.3690 1.0697 1.1534 1.2363 1.3264 1.7993 1.9080 2.2315 2.2638 4.2875 4.3166 4.8077 4.8228 8.8393 8.8501 9.3090 9.3157 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5077 0.1594 ( 6172 PWs) bands (ev): -12.5168 -12.5166 -12.4665 -12.4662 -9.1934 -9.1932 -9.0646 -9.0643 -2.3325 -2.3244 -2.0493 -2.0378 -0.8975 -0.8755 -0.7274 -0.7038 -0.0137 0.0005 0.1652 0.1743 1.3902 1.4286 1.6078 1.6783 2.1209 2.1794 2.3213 2.3510 4.2191 4.2350 4.4917 4.5127 9.0091 9.0172 9.4355 9.4446 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4041 0.0000 ( 6167 PWs) bands (ev): -12.5930 -12.5920 -12.4236 -12.4231 -9.3079 -9.3070 -8.9092 -8.9077 -2.5123 -2.4747 -1.9261 -1.8858 -0.6899 -0.6408 -0.4588 -0.3949 0.0449 0.0743 0.3656 0.3778 1.1149 1.2820 1.3305 1.5465 1.8926 2.0494 2.1956 2.2486 4.0116 4.1104 4.5727 4.6446 8.8716 8.8779 9.3284 9.3323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4041 0.1594 ( 6180 PWs) bands (ev): -12.5531 -12.5525 -12.4685 -12.4683 -9.2083 -9.2080 -9.0095 -9.0086 -2.3261 -2.3015 -1.9734 -1.9567 -0.8497 -0.8286 -0.5647 -0.5374 0.1221 0.1358 0.2574 0.2753 1.1902 1.2654 1.5874 1.6543 1.9883 2.0112 2.2508 2.2867 4.1529 4.1888 4.4401 4.4882 9.0239 9.0298 9.4447 9.4516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2521 0.0000 ( 6175 PWs) bands (ev): -12.6783 -12.6774 -12.4365 -12.4362 -9.4038 -9.4034 -8.8213 -8.8203 -2.4278 -2.4010 -1.6134 -1.5951 -0.5104 -0.4609 -0.2511 -0.1937 0.0932 0.1673 0.4040 0.4158 1.2359 1.3858 1.5565 1.6078 1.9889 2.0805 2.2550 2.2631 3.8750 3.9739 4.5070 4.5860 8.8466 8.8598 9.2242 9.2264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2521 0.1594 ( 6179 PWs) bands (ev): -12.6232 -12.6226 -12.5029 -12.5026 -9.2572 -9.2571 -8.9671 -8.9664 -2.2560 -2.2365 -1.8530 -1.8426 -0.4292 -0.3912 -0.2274 -0.1774 0.2713 0.3248 0.3749 0.4275 1.0993 1.2274 1.5145 1.5911 1.9657 2.0131 2.2111 2.2527 4.0555 4.0898 4.3662 4.4119 9.2466 9.2598 9.3773 9.3938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1002 0.0000 ( 6163 PWs) bands (ev): -12.7391 -12.7387 -12.4621 -12.4618 -9.4784 -9.4783 -8.7947 -8.7943 -2.4070 -2.3971 -1.4582 -1.4503 -0.1270 -0.1078 -0.0109 0.1119 0.2849 0.4055 0.4579 0.4583 1.2372 1.3314 1.6172 1.6410 2.1657 2.1991 2.3180 2.3445 3.9291 3.9497 4.6222 4.6416 8.3844 8.3929 8.8649 8.9163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1002 0.1594 ( 6164 PWs) bands (ev): -12.6770 -12.6766 -12.5394 -12.5391 -9.3067 -9.3065 -8.9664 -8.9661 -2.2129 -2.2033 -1.7626 -1.7536 0.0178 0.0465 0.1093 0.1608 0.3843 0.4415 0.5297 0.5339 1.1279 1.2541 1.4720 1.5367 2.1308 2.1716 2.2913 2.3174 3.9945 4.0036 4.3488 4.3613 8.8410 8.8567 9.1156 9.1639 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1036-0.0000 ( 6149 PWs) bands (ev): -12.6518 -12.6507 -12.4524 -12.4521 -9.3888 -9.3881 -8.9144 -8.9128 -2.5328 -2.4944 -1.8144 -1.7794 -0.5009 -0.4467 -0.2100 -0.1199 0.3149 0.3898 0.5030 0.5354 1.3191 1.4017 1.6011 1.6561 2.0794 2.1567 2.2260 2.2999 3.9671 4.0676 4.6880 4.7649 8.7599 8.7700 8.9519 8.9682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1036 0.1594 ( 6168 PWs) bands (ev): -12.6056 -12.6048 -12.5061 -12.5059 -9.2700 -9.2699 -9.0337 -9.0326 -2.3329 -2.3074 -1.9258 -1.9157 -0.6384 -0.6218 -0.2416 -0.2236 0.3911 0.4135 0.4906 0.5204 1.3314 1.4092 1.6713 1.7221 2.1041 2.1296 2.3222 2.3312 4.1781 4.2152 4.5434 4.5928 8.9213 8.9324 9.0329 9.0518 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2555-0.0000 ( 6146 PWs) bands (ev): -12.5867 -12.5856 -12.4531 -12.4528 -9.3179 -9.3170 -8.9905 -8.9890 -2.5828 -2.5483 -2.0178 -1.9871 -0.4543 -0.4043 -0.1918 -0.0844 0.1021 0.1560 0.3827 0.4075 1.2289 1.2605 1.4182 1.4443 1.8630 1.9124 2.2921 2.3251 4.2301 4.2725 4.8670 4.9092 9.1383 9.1434 9.3821 9.4181 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2555 0.1594 ( 6157 PWs) bands (ev): -12.5548 -12.5540 -12.4879 -12.4878 -9.2373 -9.2371 -9.0742 -9.0732 -2.3503 -2.3252 -2.0018 -1.9908 -0.7480 -0.7337 -0.4576 -0.4473 0.0576 0.0693 0.2488 0.2589 1.5372 1.5703 1.6768 1.7306 2.1377 2.1709 2.3922 2.4011 4.2089 4.2316 4.5718 4.6002 9.2727 9.2797 9.4402 9.4713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4075-0.0000 ( 6164 PWs) bands (ev): -12.5327 -12.5325 -12.4358 -12.4355 -9.2439 -9.2437 -8.9928 -8.9927 -2.5363 -2.5314 -2.0675 -2.0637 -0.6973 -0.6901 -0.2684 -0.2049 -0.0586 0.0596 0.1348 0.1498 1.0786 1.1134 1.1949 1.3131 1.6617 1.7778 2.3089 2.3235 4.2576 4.2785 4.7900 4.7982 9.6875 9.7115 9.7667 9.7715 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4075 0.1594 ( 6165 PWs) bands (ev): -12.5092 -12.5090 -12.4608 -12.4605 -9.1832 -9.1831 -9.0578 -9.0578 -2.3111 -2.3050 -2.0300 -2.0237 -0.7597 -0.7283 -0.6376 -0.5963 -0.3329 -0.2947 -0.1254 -0.1168 1.4281 1.4397 1.6236 1.6813 2.1156 2.1510 2.2696 2.2753 4.2059 4.2189 4.4758 4.4913 9.9355 9.9459 10.0683 10.0798 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5595-0.0000 ( 6181 PWs) bands (ev): -12.5459 -12.5453 -12.4002 -12.3996 -9.2418 -9.2409 -8.8999 -8.8987 -2.4604 -2.4311 -1.9593 -1.9183 -0.9713 -0.9635 -0.4832 -0.4574 -0.0976 -0.0221 0.0204 0.0744 0.8806 0.9495 1.1884 1.4616 1.6869 1.9214 2.2993 2.3152 3.9711 4.0649 4.4848 4.5499 9.2733 9.2999 9.7346 9.7454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5595 0.1594 ( 6180 PWs) bands (ev): -12.5113 -12.5109 -12.4385 -12.4382 -9.1567 -9.1564 -8.9862 -8.9854 -2.2875 -2.2709 -1.9884 -1.9675 -0.9169 -0.8939 -0.7301 -0.6932 -0.2851 -0.2559 -0.0733 -0.0591 1.1859 1.2252 1.4371 1.5182 1.9023 1.9614 2.1632 2.1845 4.1076 4.1434 4.3536 4.4006 9.6933 9.7309 9.7612 9.7809 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3523 0.0000 ( 6192 PWs) bands (ev): -12.5994 -12.5987 -12.3897 -12.3893 -9.2938 -9.2933 -8.7993 -8.7983 -2.3741 -2.3450 -1.7324 -1.7034 -0.9773 -0.9625 -0.5275 -0.4988 -0.0716 -0.0418 0.0726 0.0913 0.8767 1.0050 1.2311 1.4003 1.7576 1.9106 2.2841 2.2921 3.8506 3.9569 4.3489 4.4306 8.8275 8.8477 9.5833 9.5954 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3523 0.1594 ( 6180 PWs) bands (ev): -12.5510 -12.5505 -12.4465 -12.4462 -9.1692 -9.1690 -8.9227 -8.9220 -2.2367 -2.2164 -1.9098 -1.8953 -0.8753 -0.8559 -0.6488 -0.6160 -0.0359 -0.0129 0.1521 0.1798 0.9529 1.0464 1.3827 1.4520 1.7026 1.7558 2.1045 2.1415 3.9773 4.0116 4.2258 4.2707 9.3463 9.3661 9.5243 9.5314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2003-0.0000 ( 6203 PWs) bands (ev): -12.6548 -12.6542 -12.4092 -12.4089 -9.3617 -9.3616 -8.7690 -8.7685 -2.3515 -2.3347 -1.5890 -1.5787 -0.7015 -0.6824 -0.3348 -0.2980 0.0535 0.0679 0.0868 0.1056 1.0078 1.1798 1.3411 1.4022 1.8129 1.8588 2.2821 2.2874 3.9232 3.9393 4.4546 4.4724 8.7276 8.7324 9.3448 9.3663 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2003 0.1594 ( 6180 PWs) bands (ev): -12.5990 -12.5985 -12.4769 -12.4764 -9.2125 -9.2123 -8.9171 -8.9167 -2.2048 -2.1883 -1.8430 -1.8284 -0.5852 -0.5768 -0.3877 -0.3624 0.1513 0.1678 0.2688 0.2748 0.9179 1.0293 1.3962 1.4361 1.7633 1.8283 2.1659 2.2030 3.9404 3.9500 4.2189 4.2297 9.2631 9.2683 9.7694 9.7725 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0484-0.0000 ( 6175 PWs) bands (ev): -12.6783 -12.6774 -12.4365 -12.4362 -9.4038 -9.4034 -8.8213 -8.8203 -2.4278 -2.4010 -1.6134 -1.5951 -0.5104 -0.4609 -0.2511 -0.1937 0.0932 0.1673 0.4040 0.4158 1.2359 1.3858 1.5565 1.6078 1.9889 2.0805 2.2550 2.2631 3.8750 3.9739 4.5070 4.5860 8.8466 8.8598 9.2242 9.2264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0484 0.1594 ( 6179 PWs) bands (ev): -12.6232 -12.6226 -12.5029 -12.5026 -9.2572 -9.2571 -8.9671 -8.9664 -2.2560 -2.2365 -1.8530 -1.8426 -0.4292 -0.3912 -0.2274 -0.1774 0.2713 0.3248 0.3749 0.4275 1.0993 1.2274 1.5145 1.5911 1.9657 2.0131 2.2111 2.2527 4.0555 4.0898 4.3662 4.4119 9.2466 9.2598 9.3773 9.3938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1554-0.0000 ( 6156 PWs) bands (ev): -12.5647 -12.5639 -12.4484 -12.4481 -9.2882 -9.2874 -8.9987 -8.9976 -2.5938 -2.5685 -2.1019 -2.0762 -0.5450 -0.5111 -0.3376 -0.2822 0.2764 0.3202 0.4682 0.4971 1.1358 1.1611 1.3436 1.3573 1.9872 2.0197 2.1731 2.2155 4.2997 4.3383 4.8433 4.8748 8.4539 8.4557 8.7113 8.7130 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1554 0.1594 ( 6157 PWs) bands (ev): -12.5367 -12.5362 -12.4785 -12.4784 -9.2174 -9.2172 -9.0731 -9.0724 -2.3586 -2.3391 -2.0447 -2.0304 -0.9232 -0.9091 -0.6778 -0.6641 0.2827 0.2988 0.3818 0.3962 1.4109 1.4642 1.5810 1.6578 2.1499 2.2195 2.3666 2.4035 4.2298 4.2515 4.5373 4.5633 8.7413 8.7466 8.9092 8.9128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3073-0.0000 ( 6161 PWs) bands (ev): -12.5411 -12.5409 -12.4405 -12.4402 -9.2559 -9.2555 -8.9978 -8.9974 -2.5622 -2.5568 -2.1057 -2.0951 -0.6194 -0.5938 -0.3639 -0.3237 0.0890 0.1264 0.3518 0.3690 1.0697 1.1534 1.2363 1.3264 1.7993 1.9080 2.2315 2.2638 4.2875 4.3166 4.8077 4.8228 8.8393 8.8501 9.3090 9.3157 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3073 0.1594 ( 6172 PWs) bands (ev): -12.5168 -12.5166 -12.4665 -12.4662 -9.1934 -9.1932 -9.0646 -9.0643 -2.3325 -2.3244 -2.0493 -2.0378 -0.8975 -0.8755 -0.7274 -0.7038 -0.0137 0.0005 0.1652 0.1743 1.3902 1.4286 1.6078 1.6783 2.1209 2.1794 2.3213 2.3510 4.2191 4.2350 4.4917 4.5127 9.0091 9.0172 9.4355 9.4446 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4593-0.0000 ( 6181 PWs) bands (ev): -12.5459 -12.5453 -12.4002 -12.3996 -9.2418 -9.2409 -8.8999 -8.8987 -2.4604 -2.4311 -1.9593 -1.9183 -0.9713 -0.9635 -0.4832 -0.4574 -0.0976 -0.0221 0.0204 0.0744 0.8806 0.9495 1.1884 1.4616 1.6869 1.9214 2.2993 2.3152 3.9711 4.0649 4.4848 4.5499 9.2733 9.2999 9.7346 9.7454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4593 0.1594 ( 6180 PWs) bands (ev): -12.5113 -12.5109 -12.4385 -12.4382 -9.1567 -9.1564 -8.9862 -8.9854 -2.2875 -2.2709 -1.9884 -1.9675 -0.9169 -0.8939 -0.7301 -0.6932 -0.2851 -0.2559 -0.0733 -0.0591 1.1859 1.2252 1.4371 1.5182 1.9023 1.9614 2.1632 2.1845 4.1076 4.1434 4.3536 4.4006 9.6933 9.7309 9.7612 9.7809 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6113-0.0000 ( 6180 PWs) bands (ev): -12.5637 -12.5633 -12.3686 -12.3682 -9.2432 -9.2426 -8.7876 -8.7867 -2.3347 -2.3095 -1.7765 -1.7401 -1.2557 -1.2555 -0.5406 -0.5328 -0.1990 -0.1574 0.0172 0.0181 0.6599 0.6722 1.1124 1.2741 1.7113 1.8719 2.3199 2.3235 3.8198 3.9315 4.2807 4.3643 8.6382 8.6584 9.3908 9.4145 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6113 0.1594 ( 6179 PWs) bands (ev): -12.5183 -12.5181 -12.4211 -12.4209 -9.1283 -9.1281 -8.9011 -8.9005 -2.2125 -2.1991 -1.9274 -1.9125 -1.1200 -1.1194 -0.7715 -0.7659 -0.1977 -0.1788 0.0983 0.1034 1.0153 1.0200 1.2001 1.2851 1.6337 1.6996 2.0261 2.0348 3.9290 3.9621 4.1634 4.2070 9.2131 9.2376 9.3668 9.3733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3005-0.0000 ( 6213 PWs) bands (ev): -12.5853 -12.5850 -12.3660 -12.3659 -9.2635 -9.2634 -8.7446 -8.7444 -2.2894 -2.2783 -1.6843 -1.6793 -1.2526 -1.2506 -0.5287 -0.5201 -0.0855 -0.0813 0.0312 0.0402 0.6248 0.7046 1.0547 1.0880 1.7304 1.7410 2.3067 2.3080 3.8943 3.8996 4.3383 4.3449 8.5193 8.5194 9.0407 9.0442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3005 0.1594 ( 6175 PWs) bands (ev): -12.5349 -12.5347 -12.4257 -12.4256 -9.1326 -9.1325 -8.8738 -8.8736 -2.1789 -2.1681 -1.8903 -1.8816 -1.1167 -1.1119 -0.7695 -0.7573 0.0239 0.0274 0.1671 0.1717 0.8578 0.9207 1.2180 1.2486 1.5513 1.5873 2.0212 2.0426 3.8584 3.8622 4.0864 4.0902 9.0627 9.0629 9.4694 9.4703 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1485-0.0000 ( 6192 PWs) bands (ev): -12.5994 -12.5987 -12.3897 -12.3893 -9.2938 -9.2933 -8.7993 -8.7983 -2.3741 -2.3450 -1.7324 -1.7034 -0.9773 -0.9625 -0.5275 -0.4988 -0.0716 -0.0418 0.0726 0.0913 0.8767 1.0050 1.2311 1.4003 1.7576 1.9106 2.2841 2.2921 3.8506 3.9569 4.3489 4.4306 8.8275 8.8477 9.5833 9.5954 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1485 0.1594 ( 6180 PWs) bands (ev): -12.5510 -12.5505 -12.4465 -12.4462 -9.1692 -9.1690 -8.9227 -8.9220 -2.2367 -2.2164 -1.9098 -1.8953 -0.8753 -0.8559 -0.6488 -0.6160 -0.0359 -0.0129 0.1521 0.1798 0.9529 1.0464 1.3827 1.4520 1.7026 1.7558 2.1045 2.1415 3.9773 4.0116 4.2258 4.2707 9.3463 9.3661 9.5243 9.5314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0034-0.0000 ( 6167 PWs) bands (ev): -12.5930 -12.5920 -12.4236 -12.4231 -9.3079 -9.3070 -8.9092 -8.9077 -2.5123 -2.4747 -1.9261 -1.8858 -0.6899 -0.6408 -0.4588 -0.3949 0.0449 0.0743 0.3656 0.3778 1.1149 1.2820 1.3305 1.5465 1.8926 2.0494 2.1956 2.2486 4.0116 4.1104 4.5727 4.6446 8.8716 8.8778 9.3284 9.3323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0034 0.1594 ( 6180 PWs) bands (ev): -12.5531 -12.5525 -12.4685 -12.4683 -9.2083 -9.2080 -9.0095 -9.0086 -2.3261 -2.3015 -1.9734 -1.9567 -0.8497 -0.8286 -0.5647 -0.5374 0.1221 0.1358 0.2574 0.2753 1.1902 1.2654 1.5874 1.6543 1.9883 2.0112 2.2508 2.2867 4.1529 4.1888 4.4401 4.4882 9.0239 9.0297 9.4447 9.4516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.9476 ev ! total energy = -126.43377293 Ry Harris-Foulkes estimate = -126.43377293 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -6.88749509 Ry hartree contribution = 14.45483890 Ry xc contribution = -48.76760101 Ry ewald contribution = -85.23351574 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file IBr.save init_run : 6.62s CPU 16.98s WALL ( 1 calls) electrons : 83.97s CPU 86.57s WALL ( 1 calls) Called by init_run: wfcinit : 2.26s CPU 3.42s WALL ( 1 calls) potinit : 0.49s CPU 1.56s WALL ( 1 calls) Called by electrons: c_bands : 71.26s CPU 71.92s WALL ( 10 calls) sum_band : 10.75s CPU 10.98s WALL ( 10 calls) v_of_rho : 0.36s CPU 1.18s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.35s CPU 0.77s WALL ( 10 calls) newd : 1.64s CPU 1.81s WALL ( 10 calls) mix_rho : 0.21s CPU 1.15s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.33s WALL ( 1050 calls) cegterg : 67.06s CPU 67.54s WALL ( 500 calls) Called by sum_band: sum_band:bec : 0.62s CPU 0.84s WALL ( 500 calls) addusdens : 0.51s CPU 0.52s WALL ( 10 calls) Called by *egterg: h_psi : 42.62s CPU 44.09s WALL ( 2046 calls) s_psi : 3.32s CPU 3.45s WALL ( 2046 calls) g_psi : 0.07s CPU 0.11s WALL ( 1496 calls) cdiaghg : 11.57s CPU 11.38s WALL ( 1946 calls) cegterg:over : 4.55s CPU 4.14s WALL ( 1496 calls) cegterg:upda : 0.70s CPU 1.23s WALL ( 1496 calls) cegterg:last : 0.36s CPU 0.55s WALL ( 500 calls) Called by h_psi: h_psi:vloc : 35.75s CPU 36.48s WALL ( 2046 calls) h_psi:vnl : 6.80s CPU 7.47s WALL ( 2046 calls) add_vuspsi : 2.03s CPU 2.72s WALL ( 2046 calls) General routines calbec : 6.46s CPU 6.16s WALL ( 2546 calls) fft : 0.58s CPU 1.26s WALL ( 304 calls) ffts : 0.04s CPU 0.04s WALL ( 80 calls) fftw : 40.97s CPU 41.53s WALL ( 217668 calls) interpolate : 0.11s CPU 0.12s WALL ( 80 calls) Parallel routines fft_scatter : 26.25s CPU 26.16s WALL ( 218052 calls) PWSCF : 1m41.70s CPU 2m16.79s WALL This run was terminated on: 1:24:27 21Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=