Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:44:52 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 49 35 10 2357 1435 222 Max 50 36 11 2364 1462 227 Sum 1791 1287 373 84993 52159 8069 bravais-lattice index = 14 lattice parameter (alat) = 6.9523 a.u. unit-cell volume = 1160.9164 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.952302 celldm(2)= 1.750204 celldm(3)= 1.973906 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.750204 0.000000 ) a(3) = ( 0.000000 0.000000 1.973906 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.571362 -0.000000 ) b(3) = ( 0.000000 0.000000 0.506610 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) Cu 11.00 63.54600 Cu( 1.00) Si 4.00 28.08550 Si( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8751019 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9869530 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8751019 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9869530 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8751019 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9869530 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8751019 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9869530 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1688699), wk = 0.0370370 k( 3) = ( 0.0000000 0.1904540 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1904540 0.1688699), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1688699), wk = 0.0740741 k( 7) = ( 0.1666667 0.1904540 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1904540 0.1688699), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1688699), wk = 0.0740741 k( 11) = ( 0.3333333 0.1904540 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1904540 0.1688699), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1688699), wk = 0.0370370 k( 15) = ( -0.5000000 0.1904540 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1904540 0.1688699), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 84993 G-vectors FFT dimensions: ( 40, 64, 72) Smooth grid: 52159 G-vectors FFT dimensions: ( 32, 54, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.73 Mb ( 370, 130) NL pseudopotentials 1.15 Mb ( 185, 408) Each V/rho on FFT grid 0.08 Mb ( 5120) Each G-vector array 0.02 Mb ( 2364) G-vector shells 0.01 Mb ( 1207) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.94 Mb ( 370, 520) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 1.62 Mb ( 408, 2, 130) Arrays for rho mixing 0.62 Mb ( 5120, 8) Initial potential from superposition of free atoms starting charge 107.98962, renormalised to 108.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 51.8 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 13.9 secs total energy = -1035.20407722 Ry Harris-Foulkes estimate = -1037.69255272 Ry estimated scf accuracy < 2.97664036 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-03, avg # of iterations = 3.6 total cpu time spent up to now is 23.4 secs total energy = -1035.62429458 Ry Harris-Foulkes estimate = -1041.19713641 Ry estimated scf accuracy < 15.43208905 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-03, avg # of iterations = 3.1 total cpu time spent up to now is 31.6 secs total energy = -1037.21546382 Ry Harris-Foulkes estimate = -1037.36587095 Ry estimated scf accuracy < 0.48479757 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-04, avg # of iterations = 3.1 total cpu time spent up to now is 38.8 secs total energy = -1037.28107227 Ry Harris-Foulkes estimate = -1037.29618504 Ry estimated scf accuracy < 0.03079150 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-05, avg # of iterations = 5.6 total cpu time spent up to now is 49.7 secs total energy = -1037.29066756 Ry Harris-Foulkes estimate = -1037.29162851 Ry estimated scf accuracy < 0.00280740 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-06, avg # of iterations = 2.2 total cpu time spent up to now is 56.1 secs total energy = -1037.29113076 Ry Harris-Foulkes estimate = -1037.29113981 Ry estimated scf accuracy < 0.00003418 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-08, avg # of iterations = 3.6 total cpu time spent up to now is 65.6 secs total energy = -1037.29114956 Ry Harris-Foulkes estimate = -1037.29115124 Ry estimated scf accuracy < 0.00000418 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-09, avg # of iterations = 2.0 total cpu time spent up to now is 72.4 secs total energy = -1037.29115018 Ry Harris-Foulkes estimate = -1037.29115033 Ry estimated scf accuracy < 0.00000032 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-10, avg # of iterations = 2.9 total cpu time spent up to now is 80.5 secs total energy = -1037.29115025 Ry Harris-Foulkes estimate = -1037.29115031 Ry estimated scf accuracy < 0.00000017 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-10, avg # of iterations = 2.0 total cpu time spent up to now is 87.1 secs total energy = -1037.29115028 Ry Harris-Foulkes estimate = -1037.29115029 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-11, avg # of iterations = 2.0 total cpu time spent up to now is 93.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6547 PWs) bands (ev): -46.4818 -46.4818 -46.4743 -46.4743 -46.4486 -46.4486 -46.4412 -46.4412 -20.9639 -20.9639 -20.9338 -20.9338 -20.8686 -20.8686 -20.8332 -20.8332 -13.5311 -13.5311 -13.4909 -13.4909 -13.4133 -13.4133 -13.3220 -13.3220 -13.2684 -13.2684 -13.2220 -13.2220 -13.0667 -13.0667 -13.0354 -13.0354 3.4249 3.4249 5.6126 5.6126 6.0548 6.0548 6.2487 6.2487 7.9664 7.9664 8.0489 8.0489 9.6446 9.6446 9.8525 9.8525 10.0504 10.0504 10.0520 10.0520 10.1418 10.1418 10.2452 10.2452 10.3129 10.3129 10.3205 10.3205 10.4515 10.4515 10.5863 10.5863 10.6611 10.6611 10.7159 10.7159 10.7532 10.7532 10.9031 10.9031 11.0835 11.0835 11.0940 11.0940 11.2326 11.2326 11.2959 11.2959 11.3480 11.3480 11.4481 11.4481 11.7910 11.7910 12.0129 12.0129 12.0443 12.0443 12.9576 12.9576 13.0727 13.0727 13.0971 13.0971 13.3704 13.3704 13.7772 13.7772 14.0101 14.0101 14.1695 14.1695 14.7077 14.7077 15.0217 15.0217 15.1590 15.1590 15.3564 15.3564 15.5109 15.5109 15.6113 15.6113 15.6375 15.6375 16.8149 16.8149 17.2995 17.2995 18.0303 18.0303 18.1978 18.1978 18.4807 18.4807 18.5836 18.5836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6991 0.6991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1689 ( 6526 PWs) bands (ev): -46.4802 -46.4802 -46.4765 -46.4765 -46.4464 -46.4464 -46.4428 -46.4428 -20.9579 -20.9579 -20.9434 -20.9434 -20.8574 -20.8574 -20.8405 -20.8405 -13.5232 -13.5232 -13.5041 -13.5041 -13.3894 -13.3894 -13.3467 -13.3467 -13.2526 -13.2526 -13.2310 -13.2310 -13.0593 -13.0593 -13.0436 -13.0436 3.7844 3.7844 4.7424 4.7424 6.1937 6.1937 6.2415 6.2415 8.3650 8.3650 8.8731 8.8731 9.2445 9.2445 9.7161 9.7161 9.8786 9.8786 9.9305 9.9305 10.0315 10.0315 10.1073 10.1073 10.3674 10.3674 10.4320 10.4320 10.5164 10.5164 10.5782 10.5782 10.6183 10.6183 10.6846 10.6846 10.7831 10.7831 10.9321 10.9321 11.1263 11.1263 11.1785 11.1785 11.2248 11.2248 11.2572 11.2572 11.3330 11.3330 11.4934 11.4934 11.5966 11.5966 11.8417 11.8417 12.2303 12.2303 12.9152 12.9152 13.0786 13.0786 13.1527 13.1527 13.4446 13.4446 13.5514 13.5514 13.8296 13.8296 14.0795 14.0795 14.2401 14.2401 14.7614 14.7614 15.4966 15.4966 15.6389 15.6389 16.1201 16.1201 16.3146 16.3146 16.4733 16.4733 16.6984 16.6984 16.8904 16.8904 17.3427 17.3427 17.5615 17.5615 17.6681 17.6681 17.9982 17.9982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0429 0.0429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1905-0.0000 ( 6497 PWs) bands (ev): -46.4799 -46.4799 -46.4761 -46.4761 -46.4467 -46.4467 -46.4430 -46.4430 -20.9562 -20.9562 -20.9410 -20.9410 -20.8596 -20.8596 -20.8419 -20.8419 -13.5176 -13.5176 -13.4994 -13.4994 -13.3766 -13.3766 -13.3186 -13.3186 -13.2892 -13.2892 -13.2484 -13.2484 -13.0586 -13.0586 -13.0429 -13.0429 3.8877 3.8877 5.1160 5.1160 5.7401 5.7401 5.9867 5.9867 8.1034 8.1034 8.7042 8.7042 9.3048 9.3048 9.6853 9.6853 10.0111 10.0111 10.1084 10.1084 10.1852 10.1852 10.2473 10.2473 10.3579 10.3579 10.4198 10.4198 10.4734 10.4734 10.5232 10.5232 10.6196 10.6196 10.6955 10.6955 10.8980 10.8980 10.9172 10.9172 11.1120 11.1120 11.1944 11.1944 11.2261 11.2261 11.2505 11.2505 11.3267 11.3267 11.3823 11.3823 11.6039 11.6039 12.1329 12.1329 12.6646 12.6646 12.8687 12.8687 13.0892 13.0892 13.4089 13.4089 13.6543 13.6543 13.6916 13.6916 13.8320 13.8320 14.1009 14.1009 14.2025 14.2025 14.6203 14.6203 14.6823 14.6823 14.9845 14.9845 15.8459 15.8459 16.5449 16.5449 16.6534 16.6534 16.7293 16.7293 17.5258 17.5258 17.6869 17.6869 17.7455 17.7455 18.1488 18.1488 18.6098 18.6098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9375 0.9375 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1905 0.1689 ( 6528 PWs) bands (ev): -46.4790 -46.4790 -46.4772 -46.4772 -46.4457 -46.4457 -46.4439 -46.4439 -20.9528 -20.9528 -20.9454 -20.9454 -20.8549 -20.8549 -20.8460 -20.8460 -13.5124 -13.5124 -13.5031 -13.5031 -13.3650 -13.3650 -13.3376 -13.3376 -13.2754 -13.2754 -13.2568 -13.2568 -13.0550 -13.0550 -13.0472 -13.0472 4.2150 4.2150 5.0570 5.0570 5.3346 5.3346 5.7891 5.7891 8.5827 8.5827 8.7516 8.7516 9.1761 9.1761 9.4891 9.4891 10.0594 10.0594 10.1026 10.1026 10.1645 10.1645 10.2122 10.2122 10.3931 10.3931 10.4318 10.4318 10.5892 10.5892 10.6363 10.6363 10.6987 10.6987 10.7340 10.7340 10.8885 10.8885 10.9416 10.9416 11.0767 11.0767 11.1594 11.1594 11.2298 11.2298 11.2856 11.2856 11.4345 11.4345 11.5866 11.5866 11.7299 11.7299 11.9494 11.9494 12.4194 12.4194 12.9963 12.9963 13.0730 13.0730 13.1219 13.1219 13.3588 13.3588 13.3890 13.3890 13.8224 13.8224 13.8453 13.8453 14.0558 14.0558 14.1921 14.1921 15.6018 15.6018 15.7225 15.7225 15.8390 15.8390 16.3077 16.3077 16.7551 16.7551 16.8919 16.8919 17.5332 17.5332 17.6134 17.6134 17.7068 17.7068 18.1331 18.1331 18.2712 18.2712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 6491 PWs) bands (ev): -46.4789 -46.4789 -46.4713 -46.4713 -46.4501 -46.4501 -46.4427 -46.4427 -20.9610 -20.9610 -20.9312 -20.9312 -20.8784 -20.8784 -20.8442 -20.8442 -13.5275 -13.5275 -13.5060 -13.5060 -13.4072 -13.4072 -13.3485 -13.3485 -13.2796 -13.2796 -13.2077 -13.2077 -13.0969 -13.0969 -13.0553 -13.0553 3.7727 3.7727 5.7791 5.7791 6.2287 6.2287 6.3229 6.3229 8.2742 8.2742 8.2896 8.2896 9.7991 9.7991 9.9500 9.9500 9.9856 9.9856 10.0137 10.0137 10.0669 10.0669 10.0979 10.0979 10.3293 10.3293 10.4361 10.4361 10.4901 10.4901 10.5319 10.5319 10.5577 10.5577 10.7051 10.7051 10.8301 10.8301 10.9158 10.9158 10.9571 10.9571 10.9830 10.9830 11.1823 11.1823 11.2783 11.2783 11.3503 11.3503 11.4133 11.4133 11.6669 11.6669 11.8763 11.8763 12.0966 12.0966 12.2323 12.2323 12.6292 12.6292 13.3312 13.3312 13.4656 13.4656 13.5611 13.5611 13.5855 13.5855 13.7179 13.7179 14.3584 14.3584 14.6452 14.6452 15.0015 15.0015 15.0749 15.0749 15.7613 15.7613 16.0175 16.0175 16.1990 16.1990 16.7590 16.7590 17.3381 17.3381 17.7342 17.7342 18.0640 18.0640 18.1681 18.1681 18.4414 18.4414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9957 0.9957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000 0.1689 ( 6534 PWs) bands (ev): -46.4773 -46.4773 -46.4736 -46.4736 -46.4478 -46.4478 -46.4442 -46.4442 -20.9557 -20.9557 -20.9413 -20.9413 -20.8674 -20.8674 -20.8511 -20.8511 -13.5225 -13.5225 -13.5101 -13.5101 -13.4053 -13.4053 -13.3521 -13.3521 -13.2788 -13.2788 -13.2087 -13.2087 -13.0914 -13.0914 -13.0611 -13.0611 4.1121 4.1121 5.0092 5.0092 6.2948 6.2948 6.3354 6.3354 8.6366 8.6366 9.0330 9.0330 9.4549 9.4549 9.7202 9.7202 9.8816 9.8816 10.0219 10.0219 10.1008 10.1008 10.1614 10.1614 10.2717 10.2717 10.3186 10.3186 10.4913 10.4913 10.5173 10.5173 10.6758 10.6758 10.7365 10.7365 10.7550 10.7550 10.8884 10.8884 10.9484 10.9484 11.0005 11.0005 11.1628 11.1628 11.2124 11.2124 11.4375 11.4375 11.5782 11.5782 11.6619 11.6619 11.7341 11.7341 11.9424 11.9424 12.3521 12.3521 12.7649 12.7649 12.9563 12.9563 13.1588 13.1588 13.4407 13.4407 13.6088 13.6088 13.6479 13.6479 14.1789 14.1789 14.4671 14.4671 15.4278 15.4278 15.6440 15.6440 15.7756 15.7756 16.2811 16.2811 16.3506 16.3506 16.9709 16.9709 17.2170 17.2170 17.5261 17.5261 18.1481 18.1481 18.2617 18.2617 18.6611 18.6611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1905-0.0000 ( 6523 PWs) bands (ev): -46.4770 -46.4770 -46.4732 -46.4732 -46.4482 -46.4482 -46.4445 -46.4445 -20.9537 -20.9537 -20.9387 -20.9387 -20.8699 -20.8699 -20.8528 -20.8528 -13.5156 -13.5156 -13.5043 -13.5043 -13.3905 -13.3905 -13.3544 -13.3544 -13.2791 -13.2791 -13.2352 -13.2352 -13.0866 -13.0866 -13.0660 -13.0660 4.2092 4.2092 5.3400 5.3400 5.9016 5.9016 6.1545 6.1545 8.4045 8.4045 8.8714 8.8714 9.3036 9.3036 9.7893 9.7893 9.9134 9.9134 10.0219 10.0219 10.1735 10.1735 10.2232 10.2232 10.3698 10.3698 10.4099 10.4099 10.4868 10.4868 10.5634 10.5634 10.6225 10.6225 10.7107 10.7107 10.8172 10.8172 10.9092 10.9092 11.0314 11.0314 11.0942 11.0942 11.1428 11.1428 11.2258 11.2258 11.4129 11.4129 11.4593 11.4593 11.6578 11.6578 12.0983 12.0983 12.1947 12.1947 12.3788 12.3788 12.9099 12.9099 13.1733 13.1733 13.2617 13.2617 13.3103 13.3103 13.5613 13.5613 13.7452 13.7452 14.3032 14.3032 14.3808 14.3808 14.8128 14.8128 15.0571 15.0571 16.0736 16.0736 16.3868 16.3868 16.7390 16.7390 16.8431 16.8431 17.3421 17.3421 17.5971 17.5971 17.8704 17.8704 17.9827 17.9827 18.7508 18.7508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1905 0.1689 ( 6530 PWs) bands (ev): -46.4761 -46.4761 -46.4743 -46.4743 -46.4472 -46.4472 -46.4454 -46.4454 -20.9504 -20.9504 -20.9430 -20.9430 -20.8652 -20.8652 -20.8567 -20.8567 -13.5127 -13.5127 -13.5061 -13.5061 -13.3880 -13.3880 -13.3548 -13.3548 -13.2798 -13.2798 -13.2389 -13.2389 -13.0833 -13.0833 -13.0687 -13.0687 4.5162 4.5162 5.2972 5.2972 5.5398 5.5398 5.9555 5.9555 8.8219 8.8219 8.9433 8.9433 9.2784 9.2784 9.5820 9.5820 9.9735 9.9735 10.0519 10.0519 10.1632 10.1632 10.2344 10.2344 10.3513 10.3513 10.3943 10.3943 10.5740 10.5740 10.6051 10.6051 10.6959 10.6959 10.7568 10.7568 10.8420 10.8420 10.8626 10.8626 10.9762 10.9762 11.0425 11.0425 11.1799 11.1799 11.2742 11.2742 11.4620 11.4620 11.5347 11.5347 11.7673 11.7673 11.8349 11.8349 11.9776 11.9776 12.3427 12.3427 12.7877 12.7877 12.9317 12.9317 13.2985 13.2985 13.4856 13.4856 13.5722 13.5722 13.6230 13.6230 14.3754 14.3754 14.6735 14.6735 14.9242 14.9242 15.0131 15.0131 15.9846 15.9846 16.2098 16.2098 16.4960 16.4960 16.6639 16.6639 17.5621 17.5621 17.8884 17.8884 18.2191 18.2191 18.3944 18.3944 18.7444 18.7444 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9663 0.9663 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 6521 PWs) bands (ev): -46.4714 -46.4714 -46.4639 -46.4639 -46.4547 -46.4547 -46.4474 -46.4474 -20.9514 -20.9514 -20.9213 -20.9213 -20.9037 -20.9037 -20.8712 -20.8712 -13.5332 -13.5332 -13.5093 -13.5093 -13.4397 -13.4397 -13.3826 -13.3826 -13.2799 -13.2799 -13.1821 -13.1821 -13.1606 -13.1606 -13.0989 -13.0989 4.7352 4.7352 6.1644 6.1644 6.4089 6.4089 6.5885 6.5885 8.6142 8.6142 8.9610 8.9610 9.3886 9.3886 9.5256 9.5256 9.5512 9.5512 10.1568 10.1568 10.1871 10.1871 10.3168 10.3168 10.4340 10.4340 10.4435 10.4435 10.5106 10.5106 10.5211 10.5211 10.6110 10.6110 10.7178 10.7178 10.8249 10.8249 10.9100 10.9100 10.9870 10.9870 11.0296 11.0296 11.0901 11.0901 11.1666 11.1666 11.2777 11.2777 11.4263 11.4263 11.5295 11.5295 11.5663 11.5663 11.5859 11.5859 11.9699 11.9699 12.2833 12.2833 12.4289 12.4289 12.5741 12.5741 12.8318 12.8318 13.5480 13.5480 13.6247 13.6247 14.3756 14.3756 14.9610 14.9610 15.0618 15.0618 15.1723 15.1723 15.8771 15.8771 16.2918 16.2918 16.5029 16.5029 16.5706 16.5706 17.1740 17.1740 17.3032 17.3032 18.1600 18.1600 18.4577 18.4577 18.4709 18.4709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1689 ( 6514 PWs) bands (ev): -46.4700 -46.4700 -46.4665 -46.4665 -46.4521 -46.4521 -46.4487 -46.4487 -20.9466 -20.9466 -20.9336 -20.9336 -20.8908 -20.8908 -20.8766 -20.8766 -13.5274 -13.5274 -13.5105 -13.5105 -13.4434 -13.4434 -13.3922 -13.3922 -13.2714 -13.2714 -13.1828 -13.1828 -13.1559 -13.1559 -13.1026 -13.1026 5.0081 5.0081 5.6938 5.6938 6.4464 6.4464 6.5379 6.5379 8.6576 8.6576 9.1234 9.1234 9.4419 9.4419 9.6072 9.6072 9.7257 9.7257 9.9063 9.9063 10.1671 10.1671 10.2702 10.2702 10.3734 10.3734 10.4164 10.4164 10.5411 10.5411 10.5742 10.5742 10.7343 10.7343 10.7778 10.7778 10.8525 10.8525 10.9082 10.9082 10.9574 10.9574 11.0071 11.0071 11.0701 11.0701 11.1105 11.1105 11.3580 11.3580 11.4553 11.4553 11.4904 11.4904 11.6530 11.6530 11.7431 11.7431 11.8929 11.8929 12.1861 12.1861 12.4556 12.4556 12.6182 12.6182 12.7593 12.7593 13.4614 13.4614 13.5384 13.5384 13.8628 13.8628 14.4281 14.4281 15.1489 15.1489 15.4067 15.4067 15.9973 15.9973 16.4864 16.4864 16.6332 16.6332 17.2062 17.2062 17.3784 17.3784 17.5945 17.5945 18.2635 18.2635 18.6997 18.6997 18.8098 18.8098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1905-0.0000 ( 6503 PWs) bands (ev): -46.4695 -46.4695 -46.4658 -46.4658 -46.4529 -46.4529 -46.4492 -46.4492 -20.9438 -20.9438 -20.9288 -20.9288 -20.8954 -20.8954 -20.8792 -20.8792 -13.5171 -13.5171 -13.4991 -13.4991 -13.4403 -13.4403 -13.4054 -13.4054 -13.2568 -13.2568 -13.2067 -13.2067 -13.1469 -13.1469 -13.1156 -13.1156 5.0814 5.0814 5.8847 5.8847 6.2545 6.2545 6.4732 6.4732 8.8547 8.8547 8.9707 8.9707 9.0183 9.0183 9.2753 9.2753 9.8163 9.8163 10.1094 10.1094 10.2839 10.2839 10.3356 10.3356 10.4367 10.4367 10.5349 10.5349 10.5943 10.5943 10.6067 10.6067 10.6488 10.6488 10.7448 10.7448 10.8320 10.8320 10.8804 10.8804 10.9905 10.9905 11.0268 11.0268 11.1182 11.1182 11.2070 11.2070 11.3781 11.3781 11.4348 11.4348 11.5422 11.5422 11.6803 11.6803 11.7546 11.7546 11.9925 11.9925 12.4155 12.4155 12.5373 12.5373 12.7465 12.7465 12.8327 12.8327 12.8927 12.8927 13.2067 13.2067 14.0949 14.0949 14.3835 14.3835 14.7427 14.7427 15.5675 15.5675 16.3345 16.3345 16.5635 16.5635 16.6618 16.6618 16.7978 16.7978 17.3777 17.3777 17.6725 17.6725 17.8975 17.8975 18.6379 18.6379 18.7353 18.7353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1511 0.1511 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1905 0.1689 ( 6506 PWs) bands (ev): -46.4687 -46.4687 -46.4669 -46.4669 -46.4518 -46.4518 -46.4500 -46.4500 -20.9408 -20.9408 -20.9336 -20.9336 -20.8904 -20.8904 -20.8825 -20.8825 -13.5156 -13.5156 -13.5047 -13.5047 -13.4346 -13.4346 -13.4055 -13.4055 -13.2569 -13.2569 -13.2137 -13.2137 -13.1406 -13.1406 -13.1163 -13.1163 5.3208 5.3208 5.8797 5.8797 6.0456 6.0456 6.3197 6.3197 8.7890 8.7890 8.9786 8.9786 9.0145 9.0145 9.3382 9.3382 9.8903 9.8903 10.1591 10.1591 10.2889 10.2889 10.3530 10.3530 10.4431 10.4431 10.4648 10.4648 10.5408 10.5408 10.5836 10.5836 10.7107 10.7107 10.7416 10.7416 10.8072 10.8072 10.8761 10.8761 10.9737 10.9737 11.0391 11.0391 11.1019 11.1019 11.1641 11.1641 11.3213 11.3213 11.3864 11.3864 11.4893 11.4893 11.5615 11.5615 11.9052 11.9052 12.1769 12.1769 12.2993 12.2993 12.6428 12.6428 12.7791 12.7791 13.0910 13.0910 13.2115 13.2115 13.3489 13.3489 14.0144 14.0144 14.4004 14.4004 14.8022 14.8022 15.2317 15.2317 15.9699 15.9699 16.3159 16.3159 16.4986 16.4986 16.8846 16.8846 17.4805 17.4805 17.9272 17.9272 18.1505 18.1505 18.3102 18.3102 18.7066 18.7066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 6520 PWs) bands (ev): -46.4623 -46.4623 -46.4623 -46.4623 -46.4550 -46.4550 -46.4550 -46.4550 -20.9314 -20.9314 -20.9314 -20.9314 -20.9005 -20.9005 -20.9005 -20.9005 -13.5234 -13.5234 -13.5234 -13.5234 -13.4355 -13.4355 -13.4355 -13.4355 -13.2297 -13.2297 -13.2297 -13.2297 -13.1431 -13.1431 -13.1431 -13.1431 5.9981 5.9981 5.9981 5.9981 6.4438 6.4438 6.4438 6.4438 8.9070 8.9070 8.9070 8.9070 8.9947 8.9947 8.9947 8.9947 9.8484 9.8484 9.8484 9.8484 10.3662 10.3662 10.3662 10.3662 10.5300 10.5300 10.5300 10.5300 10.6397 10.6397 10.6397 10.6397 10.7961 10.7961 10.7961 10.7961 10.9692 10.9692 10.9692 10.9692 11.0436 11.0436 11.0436 11.0436 11.0837 11.0837 11.0837 11.0837 11.2376 11.2376 11.2376 11.2376 11.5984 11.5984 11.5984 11.5984 11.7272 11.7272 11.7272 11.7272 11.8864 11.8864 11.8864 11.8864 12.1161 12.1161 12.1161 12.1161 13.6010 13.6010 13.6010 13.6010 14.6754 14.6754 14.6754 14.6754 15.4326 15.4326 15.4326 15.4326 15.9416 15.9416 15.9416 15.9416 16.5716 16.5716 16.5716 16.5716 17.7967 17.7967 17.7967 17.7967 18.1194 18.1194 18.1194 18.1194 19.0093 19.0093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9616 0.9616 0.9616 0.9616 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1689 ( 6508 PWs) bands (ev): -46.4623 -46.4623 -46.4623 -46.4623 -46.4549 -46.4549 -46.4549 -46.4549 -20.9313 -20.9313 -20.9313 -20.9313 -20.9006 -20.9006 -20.9006 -20.9006 -13.5188 -13.5188 -13.5183 -13.5183 -13.4455 -13.4455 -13.4442 -13.4442 -13.2232 -13.2232 -13.2210 -13.2210 -13.1466 -13.1466 -13.1452 -13.1452 6.0698 6.0698 6.0727 6.0727 6.4292 6.4292 6.4292 6.4292 8.2776 8.2776 8.3034 8.3034 9.4137 9.4137 9.4526 9.4526 9.9888 9.9888 10.0165 10.0165 10.3146 10.3146 10.3682 10.3682 10.4492 10.4492 10.5118 10.5118 10.6123 10.6123 10.6319 10.6319 10.7576 10.7576 10.7823 10.7823 10.9608 10.9608 10.9729 10.9729 11.0589 11.0589 11.0801 11.0801 11.1324 11.1324 11.1556 11.1556 11.2304 11.2304 11.2564 11.2564 11.6240 11.6240 11.6595 11.6595 11.7010 11.7010 11.7379 11.7379 12.0717 12.0717 12.0887 12.0887 12.2640 12.2640 12.3260 12.3260 13.4149 13.4149 13.4903 13.4903 14.0752 14.0752 14.0801 14.0801 14.9875 14.9875 15.0128 15.0128 16.6286 16.6286 16.6500 16.6500 16.8793 16.8793 16.9436 16.9436 18.2267 18.2267 18.2424 18.2424 18.2674 18.2674 18.2805 18.2805 18.8316 18.8317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1905 0.0000 ( 6528 PWs) bands (ev): -46.4605 -46.4605 -46.4605 -46.4605 -46.4568 -46.4568 -46.4568 -46.4568 -20.9237 -20.9237 -20.9237 -20.9237 -20.9083 -20.9083 -20.9083 -20.9083 -13.5011 -13.5011 -13.5011 -13.5011 -13.4570 -13.4570 -13.4570 -13.4570 -13.2090 -13.2090 -13.2090 -13.2090 -13.1657 -13.1657 -13.1657 -13.1657 6.1341 6.1341 6.1341 6.1341 6.3588 6.3588 6.3588 6.3588 8.7005 8.7005 8.7005 8.7005 8.8157 8.8157 8.8157 8.8157 10.3661 10.3661 10.3661 10.3661 10.4155 10.4155 10.4155 10.4155 10.5059 10.5059 10.5059 10.5059 10.6433 10.6433 10.6433 10.6433 10.8454 10.8454 10.8454 10.8454 10.9649 10.9649 10.9649 10.9649 11.0021 11.0021 11.0021 11.0021 11.1000 11.1000 11.1000 11.1000 11.2135 11.2135 11.2135 11.2135 11.5194 11.5194 11.5194 11.5194 11.7772 11.7772 11.7772 11.7772 11.8643 11.8643 11.8643 11.8643 12.3601 12.3601 12.3601 12.3601 13.0450 13.0450 13.0450 13.0450 14.3426 14.3426 14.3426 14.3426 15.0426 15.0426 15.0426 15.0426 16.5232 16.5232 16.5232 16.5232 17.0329 17.0329 17.0329 17.0329 18.2068 18.2068 18.2068 18.2068 18.3898 18.3898 18.3898 18.3898 18.9425 18.9426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1905 0.1689 ( 6526 PWs) bands (ev): -46.4605 -46.4605 -46.4605 -46.4605 -46.4568 -46.4568 -46.4568 -46.4568 -20.9236 -20.9236 -20.9236 -20.9236 -20.9083 -20.9083 -20.9083 -20.9083 -13.5052 -13.5052 -13.5050 -13.5050 -13.4527 -13.4527 -13.4524 -13.4524 -13.2141 -13.2141 -13.2139 -13.2139 -13.1610 -13.1610 -13.1609 -13.1609 6.1923 6.1923 6.1929 6.1929 6.3655 6.3655 6.3733 6.3733 8.3632 8.3632 8.3691 8.3691 8.8766 8.8766 8.8857 8.8857 10.3359 10.3359 10.3525 10.3525 10.4389 10.4389 10.4677 10.4677 10.5023 10.5023 10.5369 10.5369 10.6042 10.6042 10.6289 10.6289 10.7804 10.7804 10.8047 10.8047 10.9415 10.9415 10.9543 10.9543 11.0331 11.0331 11.0518 11.0518 11.1296 11.1296 11.1341 11.1341 11.1798 11.1798 11.1944 11.1944 11.3926 11.3926 11.4316 11.4316 11.9482 11.9482 11.9536 11.9536 12.1169 12.1169 12.1187 12.1187 12.6377 12.6377 12.6783 12.6783 13.1849 13.1849 13.2207 13.2207 14.2077 14.2077 14.2116 14.2116 14.7229 14.7229 14.7285 14.7285 16.5341 16.5341 16.5391 16.5391 16.9759 16.9759 17.0545 17.0545 17.8478 17.8478 17.8689 17.8689 18.0546 18.0546 18.0562 18.0562 18.7631 18.7631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4318 0.4318 0.3358 0.3358 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14.7192 ev ! total energy = -1037.29115028 Ry Harris-Foulkes estimate = -1037.29115029 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -206.68976819 Ry hartree contribution = 203.14189714 Ry xc contribution = -370.93102528 Ry ewald contribution = -662.81187797 Ry smearing contrib. (-TS) = -0.00037599 Ry convergence has been achieved in 11 iterations Writing output data file HfSiCu.save init_run : 3.04s CPU 3.26s WALL ( 1 calls) electrons : 86.35s CPU 87.47s WALL ( 1 calls) Called by init_run: wfcinit : 2.57s CPU 2.69s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 73.98s CPU 74.88s WALL ( 11 calls) sum_band : 10.26s CPU 10.34s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.04s WALL ( 12 calls) newd : 2.16s CPU 2.18s WALL ( 12 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.24s WALL ( 368 calls) cegterg : 70.02s CPU 70.73s WALL ( 176 calls) Called by sum_band: sum_band:bec : 2.64s CPU 2.52s WALL ( 176 calls) addusdens : 1.08s CPU 1.09s WALL ( 11 calls) Called by *egterg: h_psi : 36.18s CPU 36.72s WALL ( 721 calls) s_psi : 8.09s CPU 8.07s WALL ( 721 calls) g_psi : 0.10s CPU 0.09s WALL ( 529 calls) cdiaghg : 18.98s CPU 19.27s WALL ( 705 calls) cegterg:over : 3.28s CPU 3.31s WALL ( 529 calls) cegterg:upda : 2.46s CPU 2.43s WALL ( 529 calls) cegterg:last : 1.00s CPU 0.97s WALL ( 176 calls) cdiaghg:chol : 1.19s CPU 1.20s WALL ( 705 calls) cdiaghg:inve : 0.91s CPU 0.91s WALL ( 705 calls) cdiaghg:para : 1.56s CPU 1.63s WALL ( 1410 calls) Called by h_psi: h_psi:vloc : 23.20s CPU 23.68s WALL ( 721 calls) h_psi:vnl : 12.84s CPU 12.88s WALL ( 721 calls) add_vuspsi : 7.13s CPU 7.13s WALL ( 721 calls) General routines calbec : 7.75s CPU 7.79s WALL ( 897 calls) fft : 0.08s CPU 0.10s WALL ( 356 calls) ffts : 0.02s CPU 0.02s WALL ( 92 calls) fftw : 25.60s CPU 26.12s WALL ( 303200 calls) interpolate : 0.04s CPU 0.04s WALL ( 92 calls) Parallel routines fft_scatter : 10.57s CPU 10.92s WALL ( 303648 calls) PWSCF : 1m34.23s CPU 1m37.52s WALL This run was terminated on: 17:46:29 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=