Program PWSCF v.5.1.1 starts on 31Jul2015 at 9:23:13 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 Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 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 46 19 5 2508 695 105 Max 47 20 6 2515 716 114 Sum 2221 955 271 120525 33887 5231 bravais-lattice index = 14 lattice parameter (alat) = 8.3734 a.u. unit-cell volume = 730.2319 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 49.0000 Ry charge density cutoff = 457.0000 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)= 8.373376 celldm(2)= 1.000000 celldm(3)= 1.436245 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 1.436245 ) 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 0.696260 ) PseudoPot. # 1 for Cr read from file: /home/autes/Pseudo/Cr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5eb7f017135fb502322d448d1515490d Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1183 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 Si read from file: /home/autes/Pseudo/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: fdd4f0c14d34ff7e95251eb8672b2767 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 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 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops. (no inversion) found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4787482 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4787482 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4787482 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4787482 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4787482 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4787482 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4787482 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4787482 ) double point group D_6 (622) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3C2' 3C2'' -C2 -3C2' -3C2' G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 3C2'-3C2' 3 -3 9 10 -10 -9 3C2''-3C2' 4 -4 12 -11 11 -12 2C6 5 6 2C3 7 8 -E -1 -2C6 -5 -6 -2C3 -7 -8 Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1740651), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3481301), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1740651), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3481301), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1740651), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3481301), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1740651), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3481301), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1740651), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3481301), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1740651), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3481301), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1740651), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3481301), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1740651), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3481301), wk = 0.0306122 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0612245 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0612245 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0612245 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.1224490 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 Dense grid: 120525 G-vectors FFT dimensions: ( 60, 60, 81) Smooth grid: 33887 G-vectors FFT dimensions: ( 40, 40, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 186, 80) NL pseudopotentials 0.26 Mb ( 93, 186) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2510) G-vector shells 0.01 Mb ( 1233) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.91 Mb ( 186, 320) Each subspace H/S matrix 1.56 Mb ( 320, 320) Each matrix 0.45 Mb ( 186, 2, 80) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 65.99436, renormalised to 66.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 58.7 secs per-process dynamical memory: 42.0 Mb Self-consistent Calculation iteration # 1 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.12E-04, avg # of iterations = 3.6 total cpu time spent up to now is 87.2 secs total energy = -586.46030346 Ry Harris-Foulkes estimate = -586.54256868 Ry estimated scf accuracy < 0.23895134 Ry iteration # 2 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.62E-04, avg # of iterations = 3.8 total cpu time spent up to now is 101.5 secs total energy = -586.46778215 Ry Harris-Foulkes estimate = -586.52302762 Ry estimated scf accuracy < 0.24392185 Ry iteration # 3 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.62E-04, avg # of iterations = 2.9 total cpu time spent up to now is 113.2 secs total energy = -586.47887564 Ry Harris-Foulkes estimate = -586.49161678 Ry estimated scf accuracy < 0.03456815 Ry iteration # 4 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.24E-05, avg # of iterations = 4.1 total cpu time spent up to now is 128.4 secs total energy = -586.47718301 Ry Harris-Foulkes estimate = -586.48590366 Ry estimated scf accuracy < 0.02053846 Ry iteration # 5 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-05, avg # of iterations = 3.5 total cpu time spent up to now is 141.6 secs total energy = -586.48161177 Ry Harris-Foulkes estimate = -586.48623110 Ry estimated scf accuracy < 0.02404280 Ry iteration # 6 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.11E-05, avg # of iterations = 2.0 total cpu time spent up to now is 151.2 secs total energy = -586.48291922 Ry Harris-Foulkes estimate = -586.48317118 Ry estimated scf accuracy < 0.00195004 Ry iteration # 7 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.95E-06, avg # of iterations = 5.0 total cpu time spent up to now is 166.5 secs total energy = -586.48340346 Ry Harris-Foulkes estimate = -586.48339982 Ry estimated scf accuracy < 0.00000831 Ry iteration # 8 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 5.0 total cpu time spent up to now is 188.3 secs total energy = -586.48338618 Ry Harris-Foulkes estimate = -586.48346789 Ry estimated scf accuracy < 0.00034461 Ry iteration # 9 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 4.1 total cpu time spent up to now is 207.4 secs total energy = -586.48342966 Ry Harris-Foulkes estimate = -586.48342925 Ry estimated scf accuracy < 0.00000409 Ry iteration # 10 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.19E-09, avg # of iterations = 2.5 total cpu time spent up to now is 217.6 secs total energy = -586.48343067 Ry Harris-Foulkes estimate = -586.48343001 Ry estimated scf accuracy < 0.00000016 Ry iteration # 11 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.49E-10, avg # of iterations = 3.4 total cpu time spent up to now is 230.5 secs total energy = -586.48343120 Ry Harris-Foulkes estimate = -586.48343072 Ry estimated scf accuracy < 0.00000028 Ry iteration # 12 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.49E-10, avg # of iterations = 3.0 total cpu time spent up to now is 242.5 secs total energy = -586.48343148 Ry Harris-Foulkes estimate = -586.48343124 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.74E-11, avg # of iterations = 4.0 total cpu time spent up to now is 257.5 secs total energy = -586.48343163 Ry Harris-Foulkes estimate = -586.48343149 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 49.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.74E-11, avg # of iterations = 3.0 total cpu time spent up to now is 269.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4227 PWs) bands (ev): -56.3822 -56.3822 -56.3722 -56.3722 -56.3722 -56.3722 -28.4600 -28.4600 -28.4598 -28.4598 -28.4278 -28.4278 -27.4459 -27.4459 -27.4444 -27.4444 -27.4336 -27.4336 -27.4245 -27.4245 -27.4013 -27.4013 -27.3904 -27.3904 0.8589 0.8589 4.2118 4.2118 4.2119 4.2119 8.6837 8.6837 9.3432 9.3432 9.3492 9.3492 9.8924 9.8924 9.9004 9.9004 11.1306 11.1306 11.1321 11.1321 11.1908 11.1908 11.3328 11.3328 12.3119 12.3119 12.3136 12.3136 12.6190 12.6190 12.6329 12.6329 12.7130 12.7130 12.7690 12.7690 12.7819 12.7819 12.8439 12.8439 14.7043 14.7043 16.4665 16.4665 16.8244 16.8244 16.8287 16.8287 16.9394 16.9394 17.3346 17.3346 17.3419 17.3419 17.5180 17.5181 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 0.0000 0.0000 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 0.1741 ( 4251 PWs) bands (ev): -56.3813 -56.3813 -56.3756 -56.3756 -56.3698 -56.3698 -28.4675 -28.4675 -28.4498 -28.4494 -28.4309 -28.4305 -27.4529 -27.4518 -27.4398 -27.4367 -27.4362 -27.4307 -27.4219 -27.4203 -27.4072 -27.3978 -27.3966 -27.3892 1.0860 1.0860 2.8207 2.8208 5.8048 5.8052 8.8572 8.8590 9.3263 9.3344 9.3544 9.3548 9.6344 9.6404 9.9624 9.9651 10.2486 10.2513 10.6984 10.7031 10.9272 10.9282 11.0015 11.0138 12.5961 12.5994 12.6352 12.6446 12.6945 12.7044 12.7144 12.7292 12.7321 12.7645 12.8235 12.8505 12.8871 12.8948 13.6246 13.6252 14.9389 14.9493 16.5407 16.5556 16.6839 16.7019 16.7208 16.7262 16.9404 16.9676 17.0634 17.0822 17.1365 17.1530 17.2239 17.2413 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 0.0000 0.0000 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 0.0000-0.3481 ( 4238 PWs) bands (ev): -56.3788 -56.3788 -56.3788 -56.3788 -56.3689 -56.3689 -28.4702 -28.4702 -28.4391 -28.4391 -28.4385 -28.4385 -27.4551 -27.4551 -27.4383 -27.4383 -27.4309 -27.4309 -27.4138 -27.4138 -27.4101 -27.4101 -27.3923 -27.3923 1.7538 1.7538 1.7539 1.7539 7.0941 7.0941 8.1601 8.1601 9.2594 9.2594 9.2659 9.2659 9.5415 9.5415 10.1406 10.1406 10.3738 10.3738 10.3782 10.3782 10.6345 10.6345 10.6417 10.6417 12.5290 12.5290 12.6575 12.6575 12.6912 12.6912 12.7591 12.7591 12.8181 12.8181 12.8305 12.8305 12.9479 12.9479 14.8216 14.8216 14.8312 14.8312 16.4067 16.4067 16.6398 16.6398 16.8698 16.8698 16.8950 16.8950 16.8983 16.8983 16.9986 16.9986 17.0203 17.0203 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 0.0000 0.0000 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 0.1650-0.0000 ( 4264 PWs) bands (ev): -56.3817 -56.3817 -56.3726 -56.3726 -56.3722 -56.3722 -28.4602 -28.4601 -28.4589 -28.4588 -28.4296 -28.4294 -27.4514 -27.4462 -27.4461 -27.4409 -27.4342 -27.4293 -27.4278 -27.4196 -27.4019 -27.4018 -27.3952 -27.3886 1.0599 1.0599 4.3495 4.3497 4.3845 4.3852 7.4974 7.4991 8.4862 8.4890 8.9396 8.9433 10.0228 10.0266 10.4433 10.4461 11.0851 11.0874 11.2095 11.2112 11.4831 11.4893 11.7521 11.7561 11.9679 11.9774 12.2074 12.2130 12.5695 12.5775 12.8139 12.8141 12.8441 12.8463 12.9199 12.9203 13.0003 13.0066 13.0754 13.0765 14.6656 14.6711 16.1310 16.1461 16.4951 16.4987 16.5421 16.5426 16.6978 16.7073 16.9034 16.9054 17.1490 17.1566 17.3282 17.3415 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 0.0000 0.0000 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 0.1650 0.1741 ( 4230 PWs) bands (ev): -56.3809 -56.3809 -56.3755 -56.3755 -56.3701 -56.3701 -28.4665 -28.4664 -28.4499 -28.4496 -28.4323 -28.4320 -27.4533 -27.4514 -27.4422 -27.4381 -27.4354 -27.4281 -27.4249 -27.4146 -27.4086 -27.4007 -27.3971 -27.3879 1.2851 1.2852 3.0017 3.0017 5.9024 5.9031 7.6106 7.6119 8.4724 8.4754 8.9599 8.9645 9.6432 9.6456 10.0361 10.0377 10.2955 10.3001 11.2103 11.2183 11.4775 11.4879 11.9166 11.9230 12.2109 12.2120 12.4276 12.4405 12.6414 12.6503 12.6708 12.6748 12.7907 12.7969 12.9241 12.9335 13.0796 13.0874 13.8882 13.8912 14.8610 14.8717 16.2209 16.2343 16.3993 16.4140 16.5964 16.6133 16.7298 16.7438 16.7729 16.7815 16.9563 16.9772 17.3240 17.3678 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 0.0000 0.0000 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 0.1650-0.3481 ( 4226 PWs) bands (ev): -56.3788 -56.3788 -56.3784 -56.3784 -56.3693 -56.3693 -28.4689 -28.4689 -28.4405 -28.4402 -28.4391 -28.4390 -27.4545 -27.4536 -27.4415 -27.4393 -27.4338 -27.4230 -27.4197 -27.4183 -27.4061 -27.4056 -27.3998 -27.3872 1.9435 1.9439 1.9501 1.9505 7.1825 7.1830 7.7298 7.7311 7.7545 7.7567 9.0081 9.0143 9.4889 9.4940 9.6040 9.6055 10.1599 10.1607 11.0037 11.0088 11.4334 11.4340 11.8256 11.8308 12.1762 12.1787 12.5631 12.5645 12.7342 12.7365 12.8115 12.8118 12.8612 12.8636 12.9592 12.9605 13.0362 13.0381 14.7762 14.7831 14.8555 14.8594 16.2634 16.2744 16.3615 16.3652 16.4138 16.4375 16.7502 16.7533 16.9114 16.9382 16.9963 17.0117 17.3630 17.3728 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 0.0000 0.0000 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 0.3299-0.0000 ( 4234 PWs) bands (ev): -56.3805 -56.3805 -56.3738 -56.3738 -56.3722 -56.3722 -28.4605 -28.4602 -28.4556 -28.4556 -28.4340 -28.4337 -27.4543 -27.4486 -27.4483 -27.4433 -27.4311 -27.4271 -27.4205 -27.4165 -27.4045 -27.4035 -27.3988 -27.3897 1.6480 1.6480 4.5859 4.5862 4.8804 4.8819 6.0352 6.0376 7.4983 7.5021 8.3446 8.3520 9.2646 9.2675 10.2662 10.2689 10.8265 10.8271 11.0379 11.0438 11.2914 11.2938 11.4940 11.4968 12.1720 12.1810 12.6874 12.6966 12.8598 12.8664 13.1164 13.1166 13.3364 13.3384 13.4987 13.5050 13.7753 13.7763 13.7975 13.8051 14.4188 14.4364 15.8896 15.9036 15.9965 16.0014 16.1334 16.1420 16.4594 16.4611 16.5419 16.5533 17.3049 17.3070 17.5349 17.5558 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 0.0000 0.0000 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 0.3299 0.1741 ( 4235 PWs) bands (ev): -56.3799 -56.3799 -56.3755 -56.3755 -56.3711 -56.3711 -28.4638 -28.4636 -28.4503 -28.4501 -28.4360 -28.4358 -27.4540 -27.4504 -27.4461 -27.4387 -27.4350 -27.4306 -27.4187 -27.4126 -27.4093 -27.4061 -27.3973 -27.3876 1.8669 1.8669 3.5116 3.5117 5.6425 5.6437 6.4827 6.4839 7.3553 7.3595 8.3506 8.3541 9.3451 9.3478 9.8721 9.8736 10.0967 10.0994 11.1113 11.1154 11.7524 11.7567 12.1343 12.1356 12.2245 12.2256 12.6225 12.6258 12.8169 12.8190 12.9821 12.9872 13.1485 13.1653 13.4686 13.4799 13.5761 13.5817 14.3128 14.3253 14.6211 14.6418 15.8580 15.8696 16.0125 16.0229 16.1516 16.1573 16.3771 16.3785 16.6662 16.6909 16.8327 16.8430 17.6309 17.6504 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 0.0000 0.0000 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 0.3299-0.3481 ( 4224 PWs) bands (ev): -56.3788 -56.3788 -56.3772 -56.3772 -56.3705 -56.3705 -28.4655 -28.4655 -28.4447 -28.4443 -28.4400 -28.4397 -27.4516 -27.4514 -27.4465 -27.4404 -27.4319 -27.4269 -27.4237 -27.4169 -27.4086 -27.4038 -27.3986 -27.3860 2.4874 2.4882 2.5276 2.5284 6.1042 6.1062 6.4595 6.4604 7.5125 7.5135 8.8271 8.8314 8.8895 8.8954 9.4335 9.4394 10.0060 10.0081 10.9051 10.9109 12.0272 12.0293 12.3146 12.3156 12.6376 12.6397 12.7333 12.7340 12.8281 12.8295 12.8839 12.8854 12.9818 12.9900 13.2714 13.2743 13.3922 13.3939 14.6320 14.6347 14.9216 14.9239 15.8904 15.8953 16.0029 16.0156 16.0317 16.0432 16.5260 16.5298 16.8799 16.9156 16.9503 16.9686 17.4494 17.4834 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 0.0000 0.0000 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 0.4949-0.0000 ( 4228 PWs) bands (ev): -56.3791 -56.3791 -56.3752 -56.3752 -56.3722 -56.3722 -28.4607 -28.4606 -28.4515 -28.4514 -28.4390 -28.4389 -27.4540 -27.4512 -27.4491 -27.4479 -27.4269 -27.4244 -27.4153 -27.4152 -27.4088 -27.4066 -27.3970 -27.3931 2.5505 2.5505 3.8908 3.8911 5.6066 5.6088 5.8464 5.8484 6.6084 6.6117 7.5484 7.5523 8.9425 8.9441 9.6113 9.6125 10.7558 10.7561 11.0122 11.0140 11.0392 11.0401 11.1221 11.1233 12.4064 12.4098 12.8055 12.8085 13.0132 13.0162 13.2337 13.2344 13.7448 13.7461 13.8819 13.8891 14.2861 14.2883 14.4777 14.4786 14.6674 14.6695 15.5581 15.5609 15.7674 15.7696 15.9585 15.9648 16.5075 16.5080 16.9715 16.9752 17.3028 17.3109 17.5298 17.5349 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 0.0000 0.0000 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 0.4949 0.1741 ( 4226 PWs) bands (ev): -56.3789 -56.3789 -56.3755 -56.3755 -56.3720 -56.3720 -28.4610 -28.4607 -28.4505 -28.4504 -28.4397 -28.4395 -27.4545 -27.4488 -27.4478 -27.4431 -27.4314 -27.4288 -27.4222 -27.4130 -27.4068 -27.4060 -27.3984 -27.3887 2.7525 2.7528 3.9169 3.9171 4.7325 4.7340 5.7424 5.7430 7.2918 7.2946 7.7722 7.7730 9.2448 9.2475 9.7965 9.7978 9.9048 9.9080 10.3364 10.3387 11.8779 11.8790 12.1252 12.1282 12.1765 12.1819 12.5236 12.5272 12.9662 12.9670 13.1975 13.1991 13.6545 13.6782 13.7409 13.7618 14.0719 14.0841 14.4772 14.4856 14.8812 14.8814 15.6398 15.6457 15.7944 15.8036 16.1036 16.1232 16.3510 16.3638 16.7351 16.7527 17.1997 17.2116 17.5669 17.5766 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 0.0000 0.0000 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 0.4949-0.3481 ( 4224 PWs) bands (ev): -56.3788 -56.3788 -56.3758 -56.3758 -56.3719 -56.3719 -28.4612 -28.4611 -28.4496 -28.4494 -28.4405 -28.4404 -27.4506 -27.4502 -27.4459 -27.4420 -27.4305 -27.4294 -27.4266 -27.4211 -27.4076 -27.4045 -27.3928 -27.3881 3.2304 3.2313 3.4483 3.4496 4.6821 4.6839 5.2269 5.2279 7.6488 7.6495 8.5656 8.5676 8.9327 8.9351 9.3102 9.3128 9.9821 9.9829 10.9669 10.9710 11.5861 11.5875 11.6899 11.6915 12.8238 12.8267 12.9290 12.9294 13.0390 13.0392 13.0527 13.0557 13.2598 13.2626 13.3449 13.3491 14.0094 14.0218 14.4993 14.5138 15.1183 15.1187 15.6703 15.6714 16.0224 16.0253 16.0858 16.0926 16.3603 16.3646 16.6323 16.6367 16.9971 17.0151 17.9211 17.9429 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 0.0000 0.0000 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 = 0.1429 0.2474-0.0000 ( 4237 PWs) bands (ev): -56.3809 -56.3809 -56.3734 -56.3734 -56.3722 -56.3722 -28.4604 -28.4602 -28.4566 -28.4566 -28.4326 -28.4323 -27.4541 -27.4487 -27.4466 -27.4422 -27.4323 -27.4278 -27.4231 -27.4167 -27.4037 -27.4024 -27.3985 -27.3891 1.4547 1.4547 4.5848 4.5855 4.6945 4.6966 6.4725 6.4759 7.4043 7.4047 9.0391 9.0441 9.2937 9.2940 10.1777 10.1816 10.4815 10.4840 11.0044 11.0047 11.8274 11.8357 12.2331 12.2396 12.3525 12.3548 12.4313 12.4344 12.5928 12.6019 12.7824 12.7937 12.9038 12.9080 13.4313 13.4400 13.4987 13.5042 13.6596 13.6636 14.5060 14.5173 15.9238 15.9415 16.1700 16.1726 16.2033 16.2154 16.4941 16.5018 16.5720 16.5744 17.2072 17.2254 17.2894 17.3040 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 0.0000 0.0000 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 = 0.1429 0.2474 0.1741 ( 4240 PWs) bands (ev): -56.3802 -56.3802 -56.3755 -56.3755 -56.3708 -56.3708 -28.4647 -28.4645 -28.4502 -28.4499 -28.4349 -28.4347 -27.4541 -27.4507 -27.4445 -27.4391 -27.4343 -27.4311 -27.4200 -27.4113 -27.4104 -27.4054 -27.3969 -27.3876 1.6759 1.6759 3.3495 3.3496 5.9430 5.9455 6.5897 6.5931 7.6721 7.6742 8.2966 8.2988 9.2691 9.2697 9.8478 9.8496 10.6013 10.6061 11.4366 11.4437 11.7635 11.7780 12.0007 12.0132 12.0963 12.1039 12.4216 12.4288 12.9143 12.9190 12.9356 12.9423 13.0482 13.0579 13.1824 13.1963 13.3600 13.3715 14.2102 14.2191 14.6942 14.7098 15.9192 15.9377 16.1679 16.1772 16.2134 16.2316 16.4536 16.4714 16.5913 16.6043 16.9107 16.9283 17.4750 17.5001 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 0.0000 0.0000 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 = 0.1429 0.2474-0.3481 ( 4240 PWs) bands (ev): -56.3788 -56.3788 -56.3776 -56.3776 -56.3701 -56.3701 -28.4666 -28.4666 -28.4434 -28.4431 -28.4398 -28.4395 -27.4524 -27.4524 -27.4449 -27.4402 -27.4329 -27.4253 -27.4223 -27.4179 -27.4078 -27.4019 -27.4017 -27.3860 2.3130 2.3138 2.3352 2.3360 6.5866 6.5893 7.0907 7.0919 7.2164 7.2170 8.2112 8.2139 9.2879 9.2887 9.4003 9.4052 10.5127 10.5128 11.2971 11.3006 11.8238 11.8298 12.1330 12.1332 12.3055 12.3101 12.4810 12.4849 12.8080 12.8098 12.9569 12.9580 13.1272 13.1288 13.1545 13.1602 13.2397 13.2500 14.6683 14.6697 14.9102 14.9157 15.9803 15.9819 16.0528 16.0619 16.1865 16.1870 16.5668 16.5684 16.7719 16.7905 17.1662 17.1733 17.2836 17.3032 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 0.0000 0.0000 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 = 0.1429 0.4124-0.0000 ( 4233 PWs) bands (ev): -56.3795 -56.3795 -56.3748 -56.3748 -56.3722 -56.3722 -28.4607 -28.4605 -28.4527 -28.4526 -28.4376 -28.4374 -27.4555 -27.4509 -27.4474 -27.4463 -27.4293 -27.4234 -27.4194 -27.4148 -27.4075 -27.4036 -27.3990 -27.3919 2.2091 2.2091 4.5063 4.5071 5.0963 5.0988 5.8031 5.8086 6.7856 6.7878 8.0350 8.0395 8.7926 8.7944 9.6784 9.6792 9.9332 9.9353 10.6404 10.6409 12.1461 12.1469 12.2188 12.2215 12.3664 12.3719 12.8008 12.8041 12.8911 12.8943 13.1484 13.1518 13.3221 13.3283 13.8020 13.8127 14.1625 14.1659 14.3769 14.3840 14.4680 14.4792 15.7840 15.7961 15.8536 15.8641 16.0077 16.0166 16.4061 16.4125 16.6801 16.6889 17.2272 17.2328 17.5117 17.5237 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 0.0000 0.0000 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 = 0.1429 0.4124 0.1741 ( 4223 PWs) bands (ev): -56.3792 -56.3792 -56.3755 -56.3755 -56.3718 -56.3718 -28.4618 -28.4615 -28.4505 -28.4503 -28.4388 -28.4386 -27.4554 -27.4495 -27.4452 -27.4422 -27.4340 -27.4294 -27.4187 -27.4141 -27.4096 -27.4047 -27.3972 -27.3888 2.4200 2.4201 3.9388 3.9390 5.0879 5.0901 5.9630 5.9652 7.1762 7.1783 7.6971 7.6986 8.7393 8.7402 9.5837 9.5856 10.6379 10.6407 11.1373 11.1391 11.4934 11.4946 12.0266 12.0311 12.4820 12.4884 12.7887 12.7911 12.8911 12.8952 13.0734 13.0761 13.3914 13.3949 13.5982 13.6060 14.0933 14.1090 14.4885 14.5047 14.7116 14.7174 15.7613 15.7758 15.8493 15.8640 16.1027 16.1128 16.3630 16.3795 16.6122 16.6356 17.0507 17.0553 17.6521 17.6666 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 0.0000 0.0000 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 = 0.1429 0.4124-0.3481 ( 4226 PWs) bands (ev): -56.3788 -56.3788 -56.3762 -56.3762 -56.3715 -56.3715 -28.4625 -28.4624 -28.4482 -28.4478 -28.4405 -28.4402 -27.4534 -27.4483 -27.4455 -27.4410 -27.4312 -27.4298 -27.4264 -27.4189 -27.4100 -27.4010 -27.3963 -27.3871 2.9903 2.9915 3.0753 3.0767 5.3320 5.3342 5.8799 5.8812 6.9704 6.9709 7.8324 7.8329 9.1972 9.1989 9.6048 9.6072 10.4056 10.4076 11.4686 11.4770 11.8127 11.8147 12.1085 12.1104 12.2658 12.2752 12.4024 12.4162 12.6769 12.6794 13.0219 13.0248 13.4334 13.4353 13.6116 13.6149 14.0345 14.0500 14.5597 14.5780 14.9910 14.9939 15.7463 15.7514 15.9044 15.9149 16.1524 16.1732 16.4147 16.4213 16.6649 16.6742 17.1041 17.1102 17.5268 17.5420 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 0.0000 0.0000 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 = 0.1429 0.5774-0.0000 ( 4226 PWs) bands (ev): -56.3784 -56.3784 -56.3758 -56.3758 -56.3722 -56.3722 -28.4608 -28.4606 -28.4496 -28.4495 -28.4411 -28.4410 -27.4550 -27.4526 -27.4480 -27.4476 -27.4262 -27.4226 -27.4175 -27.4168 -27.4062 -27.4057 -27.3965 -27.3956 3.0192 3.0195 3.6394 3.6401 5.2834 5.2842 6.3450 6.3467 6.4149 6.4162 7.4862 7.4863 8.2686 8.2688 9.5213 9.5225 9.7605 9.7619 10.5391 10.5396 12.1950 12.1963 12.2814 12.2823 12.3968 12.3970 12.8315 12.8323 12.9396 12.9435 13.3097 13.3134 13.6744 13.6763 13.7291 13.7292 14.3665 14.3777 14.5878 14.6042 14.7493 14.7503 15.6629 15.6669 15.6998 15.7084 15.9894 15.9950 16.5675 16.5704 17.0182 17.0282 17.2891 17.2995 17.9289 17.9354 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 0.0000 0.0000 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 = 0.1429 0.5774 0.1741 ( 4232 PWs) bands (ev): -56.3786 -56.3786 -56.3755 -56.3755 -56.3723 -56.3723 -28.4602 -28.4598 -28.4506 -28.4503 -28.4411 -28.4407 -27.4561 -27.4484 -27.4460 -27.4439 -27.4308 -27.4299 -27.4221 -27.4135 -27.4103 -27.4014 -27.3982 -27.3900 3.2034 3.2042 3.7964 3.7974 4.8400 4.8444 5.4467 5.4509 6.8520 6.8539 7.8347 7.8357 8.6582 8.6594 9.1249 9.1267 10.6505 10.6526 10.9862 10.9875 11.3736 11.3749 12.2045 12.2086 12.4936 12.4989 12.8336 12.8343 13.0123 13.0154 13.1669 13.1733 13.2724 13.2805 13.9219 13.9286 14.2537 14.2683 14.5538 14.5706 14.8822 14.8830 15.6695 15.6837 15.7612 15.7707 16.1973 16.2192 16.4803 16.4950 16.6607 16.6791 17.2689 17.2798 17.7403 17.7433 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 0.0000 0.0000 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 = 0.1429 0.5774-0.3481 ( 4222 PWs) bands (ev): -56.3787 -56.3787 -56.3751 -56.3751 -56.3725 -56.3725 -28.4593 -28.4591 -28.4516 -28.4512 -28.4408 -28.4406 -27.4543 -27.4456 -27.4442 -27.4429 -27.4307 -27.4303 -27.4263 -27.4245 -27.4085 -27.4010 -27.3909 -27.3909 3.5486 3.5489 4.0272 4.0286 4.1980 4.1994 5.0792 5.0799 6.8426 6.8431 7.6871 7.6871 9.4333 9.4388 9.9244 9.9267 9.9910 9.9968 11.5041 11.5141 11.6994 11.6998 11.8066 11.8149 12.2381 12.2387 12.3221 12.3232 12.8629 12.8645 13.0521 13.0540 13.5537 13.5547 14.0276 14.0361 14.1220 14.1240 14.4634 14.4735 15.0643 15.0647 15.6694 15.6743 16.0791 16.0905 16.1185 16.1370 16.5124 16.5137 16.5617 16.5826 17.0215 17.0275 17.7137 17.7273 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 0.0000 0.0000 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 = 0.2857 0.4949-0.0000 ( 4215 PWs) bands (ev): -56.3780 -56.3780 -56.3762 -56.3762 -56.3722 -56.3722 -28.4608 -28.4606 -28.4484 -28.4483 -28.4424 -28.4423 -27.4558 -27.4536 -27.4476 -27.4459 -27.4261 -27.4201 -27.4200 -27.4195 -27.4044 -27.4020 -27.3996 -27.3959 3.0453 3.0455 4.2380 4.2405 4.4784 4.4804 6.3752 6.3791 6.7388 6.7423 7.7463 7.7474 8.0979 8.0981 8.8143 8.8144 8.9285 8.9301 11.3864 11.3865 12.2473 12.2492 12.6377 12.6383 12.8861 12.8883 13.0818 13.0861 13.1691 13.1831 13.2475 13.2557 13.2604 13.2817 13.5673 13.5716 14.4559 14.4636 14.5830 14.5889 14.6940 14.6954 15.6858 15.6903 15.8990 15.9032 15.9789 15.9841 16.7195 16.7197 16.9158 16.9191 17.2756 17.2792 17.6344 17.6356 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 0.0000 0.0000 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 = 0.2857 0.4949 0.1741 ( 4221 PWs) bands (ev): -56.3784 -56.3784 -56.3755 -56.3755 -56.3725 -56.3725 -28.4598 -28.4594 -28.4504 -28.4501 -28.4418 -28.4413 -27.4571 -27.4484 -27.4460 -27.4411 -27.4332 -27.4304 -27.4193 -27.4149 -27.4120 -27.3996 -27.3965 -27.3919 3.2381 3.2389 4.2578 4.2618 4.5165 4.5249 5.4996 5.5044 6.6463 6.6473 7.4439 7.4444 8.4187 8.4199 9.3216 9.3242 10.1261 10.1282 11.5564 11.5573 12.0150 12.0176 12.2834 12.2883 12.5945 12.6010 12.6779 12.6816 12.8534 12.8559 13.0205 13.0216 13.6398 13.6449 13.8019 13.8048 14.4296 14.4483 14.5669 14.5867 14.7692 14.7728 15.7317 15.7496 15.7579 15.7659 16.2870 16.3043 16.5406 16.5543 16.8045 16.8239 17.0287 17.0435 17.4175 17.4329 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 0.0000 0.0000 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 = 0.2857 0.4949-0.3481 ( 4218 PWs) bands (ev): -56.3787 -56.3787 -56.3747 -56.3747 -56.3729 -56.3729 -28.4582 -28.4580 -28.4527 -28.4522 -28.4409 -28.4408 -27.4558 -27.4448 -27.4438 -27.4403 -27.4326 -27.4299 -27.4282 -27.4245 -27.4092 -27.3961 -27.3948 -27.3904 3.7063 3.7086 3.8475 3.8510 4.5839 4.5861 5.5062 5.5068 5.8862 5.8882 7.0691 7.0695 9.8055 9.8056 9.8728 9.8755 10.5789 10.5804 11.3245 11.3267 11.6908 11.6941 11.9072 11.9106 12.4364 12.4399 12.5591 12.5643 12.6109 12.6114 12.7069 12.7071 13.8899 13.8900 14.1333 14.1366 14.2803 14.2949 14.4441 14.4615 14.9316 14.9340 15.6898 15.6917 16.0784 16.0859 16.2682 16.2782 16.4898 16.5053 16.7680 16.7828 16.9425 16.9466 17.2521 17.2581 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 0.0000 0.0000 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 15.3390 ev ! total energy = -586.48343176 Ry Harris-Foulkes estimate = -586.48343163 Ry estimated scf accuracy < 3.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -268.31684588 Ry hartree contribution = 169.95658238 Ry xc contribution = -97.51998761 Ry ewald contribution = -390.60318065 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file CrSi2.save init_run : 8.37s CPU 29.05s WALL ( 1 calls) electrons : 207.06s CPU 211.15s WALL ( 1 calls) Called by init_run: wfcinit : 4.14s CPU 7.45s WALL ( 1 calls) potinit : 0.43s CPU 2.66s WALL ( 1 calls) Called by electrons: c_bands : 179.78s CPU 180.82s WALL ( 15 calls) sum_band : 21.27s CPU 22.14s WALL ( 15 calls) v_of_rho : 0.28s CPU 1.20s WALL ( 15 calls) v_h : 0.02s CPU 0.14s WALL ( 15 calls) v_xc : 0.25s CPU 0.73s WALL ( 15 calls) newd : 4.90s CPU 5.37s WALL ( 15 calls) mix_rho : 0.76s CPU 1.68s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.27s WALL ( 744 calls) cegterg : 175.53s CPU 176.37s WALL ( 360 calls) Called by sum_band: sum_band:bec : 2.34s CPU 2.40s WALL ( 360 calls) addusdens : 1.95s CPU 1.97s WALL ( 15 calls) Called by *egterg: h_psi : 77.94s CPU 79.56s WALL ( 1639 calls) s_psi : 9.46s CPU 9.67s WALL ( 1639 calls) g_psi : 0.15s CPU 0.14s WALL ( 1255 calls) cdiaghg : 60.23s CPU 60.08s WALL ( 1591 calls) cegterg:over : 13.37s CPU 13.04s WALL ( 1255 calls) cegterg:upda : 2.85s CPU 3.22s WALL ( 1255 calls) cegterg:last : 1.63s CPU 1.72s WALL ( 377 calls) Called by h_psi: h_psi:vloc : 58.54s CPU 59.30s WALL ( 1639 calls) h_psi:vnl : 19.30s CPU 20.08s WALL ( 1639 calls) add_vuspsi : 7.17s CPU 7.59s WALL ( 1639 calls) General routines calbec : 16.36s CPU 16.57s WALL ( 1999 calls) fft : 1.02s CPU 2.44s WALL ( 459 calls) ffts : 0.04s CPU 0.04s WALL ( 120 calls) fftw : 65.04s CPU 65.59s WALL ( 373364 calls) interpolate : 0.15s CPU 0.48s WALL ( 120 calls) Parallel routines fft_scatter : 37.54s CPU 38.78s WALL ( 373943 calls) PWSCF : 3m42.79s CPU 4m44.04s WALL This run was terminated on: 9:27:54 31Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=