Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:42:42 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 band group 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 91 70 19 6917 4720 676 Max 92 71 20 6925 4747 678 Sum 3277 2549 699 249161 170385 24369 bravais-lattice index = 14 lattice parameter (alat) = 13.9386 a.u. unit-cell volume = 4045.1883 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 146.00 number of Kohn-Sham states= 176 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 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)= 13.938619 celldm(2)= 0.896692 celldm(3)= 1.670146 celldm(4)= 0.071672 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 0.896692 0.000000 ) a(3) = ( 0.000000 0.119702 1.665851 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.115210 -0.080135 ) b(3) = ( 0.000000 0.000000 0.600294 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Al 3.00 26.98150 Al( 1.00) Cu 11.00 63.54600 Cu( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0598510 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8329256 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0598510 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8329256 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2000979), wk = 0.0555556 k( 3) = ( 0.0000000 0.2788025 -0.0200337), wk = 0.0555556 k( 4) = ( 0.0000000 0.2788025 0.1800642), wk = 0.0555556 k( 5) = ( 0.0000000 0.2788025 -0.2201316), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5576051 0.0400675), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5576051 0.2401653), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.2000979), wk = 0.1111111 k( 10) = ( 0.3333333 0.2788025 -0.0200337), wk = 0.1111111 k( 11) = ( 0.3333333 0.2788025 0.1800642), wk = 0.1111111 k( 12) = ( 0.3333333 0.2788025 -0.2201316), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5576051 0.0400675), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5576051 0.2401653), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1111111 k( 10) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.1111111 k( 11) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 12) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.1111111 Dense grid: 249161 G-vectors FFT dimensions: ( 72, 64, 120) Smooth grid: 170385 G-vectors FFT dimensions: ( 64, 54, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.20 Mb ( 1192, 176) NL pseudopotentials 6.80 Mb ( 596, 748) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.05 Mb ( 6919) G-vector shells 0.05 Mb ( 6830) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 12.80 Mb ( 1192, 704) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 4.02 Mb ( 748, 2, 176) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 145.99038, renormalised to 146.00000 Starting wfc are 196 randomized atomic wfcs total cpu time spent up to now is 15.2 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.05E-04, avg # of iterations = 2.2 total cpu time spent up to now is 66.2 secs total energy = -820.86498108 Ry Harris-Foulkes estimate = -821.49195357 Ry estimated scf accuracy < 0.93098202 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-04, avg # of iterations = 3.5 total cpu time spent up to now is 97.9 secs total energy = -820.64240144 Ry Harris-Foulkes estimate = -821.95626562 Ry estimated scf accuracy < 3.46017266 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-04, avg # of iterations = 3.1 total cpu time spent up to now is 125.2 secs total energy = -821.24220080 Ry Harris-Foulkes estimate = -821.30574351 Ry estimated scf accuracy < 0.18812080 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-04, avg # of iterations = 3.2 total cpu time spent up to now is 149.9 secs total energy = -821.26331053 Ry Harris-Foulkes estimate = -821.26966644 Ry estimated scf accuracy < 0.01233722 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-06, avg # of iterations = 7.6 total cpu time spent up to now is 190.6 secs total energy = -821.26523024 Ry Harris-Foulkes estimate = -821.26774702 Ry estimated scf accuracy < 0.00787928 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-06, avg # of iterations = 2.0 total cpu time spent up to now is 213.7 secs total energy = -821.26645057 Ry Harris-Foulkes estimate = -821.26657194 Ry estimated scf accuracy < 0.00028567 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-07, avg # of iterations = 3.0 total cpu time spent up to now is 241.5 secs total energy = -821.26652392 Ry Harris-Foulkes estimate = -821.26654667 Ry estimated scf accuracy < 0.00004648 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-08, avg # of iterations = 2.0 total cpu time spent up to now is 267.3 secs total energy = -821.26653385 Ry Harris-Foulkes estimate = -821.26653427 Ry estimated scf accuracy < 0.00000116 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-10, avg # of iterations = 3.0 total cpu time spent up to now is 295.7 secs total energy = -821.26653427 Ry Harris-Foulkes estimate = -821.26653430 Ry estimated scf accuracy < 0.00000016 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-10, avg # of iterations = 2.0 total cpu time spent up to now is 321.9 secs total energy = -821.26653428 Ry Harris-Foulkes estimate = -821.26653431 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-11, avg # of iterations = 2.0 total cpu time spent up to now is 346.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21281 PWs) bands (ev): -14.1791 -14.1791 -14.0961 -14.0961 -13.8712 -13.8712 -13.8272 -13.8272 -13.4848 -13.4848 -13.4761 -13.4761 -13.3612 -13.3612 -13.3508 -13.3508 -12.8390 -12.8390 -12.8293 -12.8293 -12.8217 -12.8217 -12.7983 -12.7983 -12.5716 -12.5716 -12.5352 -12.5352 -12.4781 -12.4781 -12.4761 -12.4761 -4.5123 -4.5123 -4.4662 -4.4662 -4.0635 -4.0635 -3.9057 -3.9057 -3.7817 -3.7817 -3.6985 -3.6985 -3.0758 -3.0758 -3.0100 -3.0100 -2.9374 -2.9374 -2.9271 -2.9271 -2.8199 -2.8199 -2.5940 -2.5940 -2.4951 -2.4951 -2.4870 -2.4870 -2.4221 -2.4221 -2.2413 -2.2413 -2.0124 -2.0124 -1.9606 -1.9606 -1.9185 -1.9185 -1.9015 -1.9015 -1.7552 -1.7552 -1.6679 -1.6679 -1.6436 -1.6436 -1.5917 -1.5917 -1.5644 -1.5644 -1.5351 -1.5351 -1.4009 -1.4009 -1.3980 -1.3980 -1.2716 -1.2716 -1.1019 -1.1019 -0.9846 -0.9846 -0.8938 -0.8938 -0.8556 -0.8556 -0.8100 -0.8100 -0.7989 -0.7989 -0.7438 -0.7438 -0.5708 -0.5708 -0.5604 -0.5604 -0.5187 -0.5187 -0.4355 -0.4355 -0.3432 -0.3432 -0.3375 -0.3375 -0.2978 -0.2978 -0.2508 -0.2508 -0.1959 -0.1959 -0.1926 -0.1926 -0.0151 -0.0151 0.0070 0.0070 0.0106 0.0106 0.0871 0.0871 0.1376 0.1376 0.1694 0.1694 0.2442 0.2442 0.2503 0.2503 0.3443 0.3443 0.3908 0.3908 1.1515 1.1515 1.1558 1.1558 5.5405 5.5405 6.2316 6.2316 6.7251 6.7251 6.8114 6.8114 6.8891 6.8891 7.0131 7.0131 7.0904 7.0904 7.1591 7.1591 7.6155 7.6155 7.7446 7.7446 7.7621 7.7621 8.0315 8.0315 8.0721 8.0721 8.0962 8.0962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3968 0.3968 0.3249 0.3249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2001 ( 21298 PWs) bands (ev): -14.1614 -14.1614 -14.1206 -14.1206 -13.8562 -13.8562 -13.8350 -13.8350 -13.4828 -13.4828 -13.4785 -13.4785 -13.3584 -13.3584 -13.3533 -13.3533 -12.8413 -12.8413 -12.8353 -12.8353 -12.8108 -12.8108 -12.8002 -12.8002 -12.5632 -12.5632 -12.5452 -12.5452 -12.4773 -12.4773 -12.4762 -12.4762 -4.4954 -4.4954 -4.4731 -4.4731 -4.0405 -4.0405 -3.9758 -3.9758 -3.7336 -3.7336 -3.7062 -3.7062 -3.0562 -3.0562 -3.0212 -3.0212 -2.9420 -2.9420 -2.9333 -2.9333 -2.7940 -2.7940 -2.6840 -2.6840 -2.5082 -2.5082 -2.3861 -2.3861 -2.3324 -2.3324 -2.2167 -2.2167 -2.1383 -2.1383 -2.0965 -2.0965 -1.9552 -1.9552 -1.9175 -1.9175 -1.8017 -1.8017 -1.7533 -1.7533 -1.5489 -1.5489 -1.5055 -1.5055 -1.4830 -1.4830 -1.4501 -1.4501 -1.3815 -1.3815 -1.3459 -1.3459 -1.2618 -1.2618 -1.1262 -1.1262 -0.9722 -0.9722 -0.9427 -0.9427 -0.8801 -0.8801 -0.8274 -0.8274 -0.7815 -0.7815 -0.7672 -0.7672 -0.5738 -0.5738 -0.5557 -0.5557 -0.4843 -0.4843 -0.4325 -0.4325 -0.3978 -0.3978 -0.3525 -0.3525 -0.2915 -0.2915 -0.2460 -0.2460 -0.1689 -0.1689 -0.1506 -0.1506 -0.0222 -0.0222 0.0079 0.0079 0.0316 0.0316 0.0705 0.0705 0.0992 0.0992 0.1624 0.1624 0.2159 0.2159 0.2464 0.2464 0.3606 0.3606 0.3882 0.3882 1.1474 1.1474 1.1495 1.1495 5.7612 5.7612 6.1832 6.1832 6.4309 6.4309 6.5221 6.5221 7.1006 7.1006 7.1733 7.1733 7.1750 7.1750 7.2336 7.2336 7.6482 7.6482 7.7002 7.7002 7.7902 7.7902 8.0305 8.0306 8.0584 8.0584 8.1071 8.1071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4709 0.4709 0.4333 0.4333 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2788-0.0200 ( 21291 PWs) bands (ev): -14.1571 -14.1571 -14.0858 -14.0858 -13.8606 -13.8606 -13.8337 -13.8337 -13.5059 -13.5059 -13.4930 -13.4930 -13.3617 -13.3617 -13.3487 -13.3487 -12.8485 -12.8485 -12.8344 -12.8344 -12.8158 -12.8158 -12.7923 -12.7923 -12.5671 -12.5671 -12.5288 -12.5288 -12.4895 -12.4895 -12.4855 -12.4855 -4.5071 -4.5071 -4.4432 -4.4432 -4.0679 -4.0679 -3.9097 -3.9097 -3.7530 -3.7530 -3.6978 -3.6978 -3.0594 -3.0594 -3.0188 -3.0188 -2.9307 -2.9307 -2.9238 -2.9238 -2.8583 -2.8583 -2.6014 -2.6014 -2.5495 -2.5495 -2.4963 -2.4963 -2.4576 -2.4576 -2.1974 -2.1974 -2.0648 -2.0648 -1.9539 -1.9539 -1.9189 -1.9189 -1.8843 -1.8843 -1.7165 -1.7165 -1.6680 -1.6680 -1.6355 -1.6355 -1.5690 -1.5690 -1.5013 -1.5013 -1.4570 -1.4570 -1.3749 -1.3749 -1.3022 -1.3022 -1.2846 -1.2846 -1.0667 -1.0667 -0.9580 -0.9580 -0.9491 -0.9491 -0.8679 -0.8679 -0.8280 -0.8280 -0.7773 -0.7773 -0.7528 -0.7528 -0.6008 -0.6008 -0.5474 -0.5474 -0.4589 -0.4589 -0.4125 -0.4125 -0.3860 -0.3860 -0.3291 -0.3291 -0.2898 -0.2898 -0.2654 -0.2654 -0.2276 -0.2276 -0.1680 -0.1680 -0.1211 -0.1211 -0.0893 -0.0893 0.0165 0.0165 0.0461 0.0461 0.1361 0.1361 0.1645 0.1645 0.2199 0.2199 0.2366 0.2366 0.3546 0.3546 0.3905 0.3905 1.1365 1.1365 1.1630 1.1630 5.8833 5.8833 6.2154 6.2154 6.6228 6.6228 6.8163 6.8163 6.9735 6.9735 7.0186 7.0186 7.1129 7.1129 7.1935 7.1935 7.4988 7.4988 7.7777 7.7777 7.8775 7.8775 7.9453 7.9453 8.1169 8.1170 8.1374 8.1374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6644 0.6644 0.2210 0.2210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2788 0.1801 ( 21294 PWs) bands (ev): -14.1456 -14.1456 -14.1008 -14.1008 -13.8580 -13.8580 -13.8328 -13.8328 -13.5016 -13.5016 -13.4978 -13.4978 -13.3583 -13.3583 -13.3515 -13.3515 -12.8479 -12.8479 -12.8347 -12.8347 -12.8185 -12.8185 -12.7895 -12.7895 -12.5536 -12.5536 -12.5441 -12.5441 -12.4911 -12.4911 -12.4827 -12.4827 -4.4799 -4.4799 -4.4613 -4.4613 -4.0396 -4.0396 -3.9979 -3.9979 -3.7037 -3.7037 -3.6956 -3.6956 -3.0406 -3.0406 -3.0241 -3.0241 -2.9520 -2.9520 -2.9276 -2.9276 -2.7884 -2.7884 -2.6857 -2.6857 -2.5260 -2.5260 -2.4595 -2.4595 -2.4102 -2.4102 -2.1726 -2.1726 -2.1526 -2.1526 -2.0683 -2.0683 -1.9617 -1.9617 -1.9322 -1.9322 -1.7226 -1.7226 -1.6579 -1.6579 -1.5987 -1.5987 -1.4798 -1.4798 -1.4725 -1.4725 -1.3632 -1.3632 -1.3331 -1.3331 -1.3179 -1.3179 -1.2542 -1.2542 -1.0686 -1.0686 -1.0284 -1.0284 -0.9369 -0.9369 -0.8951 -0.8951 -0.8492 -0.8492 -0.8184 -0.8184 -0.7476 -0.7476 -0.5809 -0.5809 -0.5328 -0.5328 -0.4772 -0.4772 -0.4359 -0.4359 -0.3818 -0.3818 -0.3573 -0.3573 -0.2884 -0.2884 -0.2731 -0.2731 -0.1831 -0.1831 -0.1672 -0.1672 -0.0731 -0.0731 -0.0604 -0.0604 -0.0176 -0.0176 0.0283 0.0283 0.1394 0.1394 0.1734 0.1734 0.1848 0.1848 0.2313 0.2313 0.3674 0.3674 0.3958 0.3958 1.1375 1.1375 1.1607 1.1607 6.0021 6.0021 6.2239 6.2239 6.4356 6.4356 6.5965 6.5965 7.0281 7.0281 7.1187 7.1187 7.1315 7.1315 7.3357 7.3357 7.5126 7.5126 7.5998 7.5998 7.9124 7.9124 8.0496 8.0496 8.0996 8.0996 8.1767 8.1767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6478 0.6478 0.2515 0.2515 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2788-0.2201 ( 21296 PWs) bands (ev): -14.1372 -14.1372 -14.1114 -14.1114 -13.8447 -13.8447 -13.8438 -13.8438 -13.5041 -13.5041 -13.4951 -13.4951 -13.3581 -13.3581 -13.3520 -13.3520 -12.8553 -12.8553 -12.8279 -12.8279 -12.8067 -12.8067 -12.8009 -12.8009 -12.5621 -12.5621 -12.5331 -12.5331 -12.4904 -12.4904 -12.4858 -12.4858 -4.4934 -4.4934 -4.4482 -4.4482 -4.0560 -4.0560 -3.9609 -3.9609 -3.7210 -3.7210 -3.6971 -3.6971 -3.0397 -3.0397 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occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8686 0.8686 0.1380 0.1380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5576 0.0401 ( 21292 PWs) bands (ev): -14.1323 -14.1323 -14.0750 -14.0750 -13.8498 -13.8498 -13.8434 -13.8434 -13.5257 -13.5257 -13.5095 -13.5095 -13.3635 -13.3635 -13.3476 -13.3476 -12.8554 -12.8554 -12.8379 -12.8379 -12.8128 -12.8128 -12.7882 -12.7882 -12.5594 -12.5594 -12.5114 -12.5114 -12.5057 -12.5057 -12.5038 -12.5038 -4.5047 -4.5047 -4.4190 -4.4190 -4.0783 -4.0783 -3.9059 -3.9059 -3.7326 -3.7326 -3.6952 -3.6952 -3.0331 -3.0331 -3.0010 -3.0010 -2.9692 -2.9692 -2.9174 -2.9174 -2.8665 -2.8665 -2.6251 -2.6251 -2.5759 -2.5759 -2.5260 -2.5260 -2.4569 -2.4569 -2.2244 -2.2244 -2.1011 -2.1011 -1.9423 -1.9423 -1.8774 -1.8774 -1.7884 -1.7884 -1.7257 -1.7257 -1.6098 -1.6098 -1.6061 -1.6061 -1.5469 -1.5469 -1.5429 -1.5429 -1.4391 -1.4391 -1.3093 -1.3093 -1.3001 -1.3001 -1.2511 -1.2511 -1.0110 -1.0110 -0.9404 -0.9404 -0.9253 -0.9253 -0.9053 -0.9053 -0.8922 -0.8922 -0.7823 -0.7823 -0.7270 -0.7270 -0.5944 -0.5944 -0.5378 -0.5378 -0.4790 -0.4790 -0.4328 -0.4328 -0.4210 -0.4210 -0.3838 -0.3838 -0.2973 -0.2973 -0.2301 -0.2301 -0.2040 -0.2040 -0.1918 -0.1918 -0.1576 -0.1576 -0.1497 -0.1497 0.0228 0.0228 0.0401 0.0401 0.0836 0.0836 0.1499 0.1499 0.1687 0.1687 0.2536 0.2536 0.3782 0.3782 0.4078 0.4078 1.1174 1.1174 1.1837 1.1837 6.1881 6.1881 6.2263 6.2263 6.6732 6.6732 6.8003 6.8003 6.8700 6.8700 6.8890 6.8890 7.1282 7.1282 7.2155 7.2155 7.6368 7.6368 7.7048 7.7048 7.8406 7.8406 7.8775 7.8775 8.1303 8.1304 8.2042 8.2042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8898 0.8898 0.0581 0.0581 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5576 0.2402 ( 21270 PWs) bands (ev): -14.1193 -14.1193 -14.0908 -14.0908 -13.8467 -13.8467 -13.8437 -13.8437 -13.5221 -13.5221 -13.5140 -13.5140 -13.3591 -13.3591 -13.3511 -13.3511 -12.8523 -12.8523 -12.8432 -12.8432 -12.8053 -12.8053 -12.7933 -12.7933 -12.5488 -12.5488 -12.5263 -12.5263 -12.5029 -12.5029 -12.5023 -12.5023 -4.4807 -4.4807 -4.4372 -4.4372 -4.0576 -4.0576 -3.9809 -3.9809 -3.6936 -3.6936 -3.6860 -3.6860 -3.0284 -3.0284 -3.0130 -3.0130 -2.9523 -2.9523 -2.9284 -2.9284 -2.8127 -2.8127 -2.6920 -2.6920 -2.5692 -2.5692 -2.4477 -2.4477 -2.4345 -2.4345 -2.2041 -2.2041 -2.1707 -2.1707 -2.0973 -2.0973 -1.9156 -1.9156 -1.8604 -1.8604 -1.6359 -1.6359 -1.5962 -1.5962 -1.5510 -1.5510 -1.5086 -1.5086 -1.4933 -1.4933 -1.3679 -1.3679 -1.3173 -1.3173 -1.2645 -1.2645 -1.2388 -1.2388 -1.0746 -1.0746 -1.0186 -1.0186 -0.9944 -0.9944 -0.8950 -0.8950 -0.8862 -0.8862 -0.7744 -0.7744 -0.7363 -0.7363 -0.5549 -0.5549 -0.5122 -0.5122 -0.4944 -0.4944 -0.4533 -0.4533 -0.3989 -0.3989 -0.3500 -0.3500 -0.3044 -0.3044 -0.2831 -0.2831 -0.2155 -0.2155 -0.1960 -0.1960 -0.1302 -0.1302 -0.1022 -0.1022 -0.0261 -0.0261 -0.0074 -0.0074 0.1211 0.1211 0.1637 0.1637 0.2396 0.2396 0.2603 0.2603 0.3542 0.3542 0.3785 0.3785 1.1355 1.1355 1.1686 1.1686 6.2043 6.2043 6.2249 6.2249 6.5177 6.5177 6.5760 6.5760 7.0249 7.0249 7.1003 7.1003 7.1775 7.1775 7.2288 7.2288 7.4954 7.4954 7.5155 7.5155 7.8219 7.8219 8.0119 8.0119 8.2226 8.2226 8.3019 8.3019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6812 0.6812 0.1584 0.1584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21352 PWs) bands (ev): -14.1457 -14.1457 -14.1020 -14.1020 -13.8649 -13.8649 -13.8452 -13.8452 -13.4862 -13.4862 -13.4819 -13.4819 -13.3566 -13.3566 -13.3517 -13.3517 -12.8559 -12.8559 -12.8438 -12.8438 -12.8178 -12.8178 -12.8093 -12.8093 -12.5451 -12.5451 -12.5165 -12.5165 -12.5024 -12.5024 -12.4862 -12.4862 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7.4030 7.4307 7.4307 7.7494 7.7494 7.7627 7.7627 7.8559 7.8559 7.8949 7.8949 8.1793 8.1794 8.2293 8.2293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6801 0.6801 0.4520 0.4520 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2001 ( 21338 PWs) bands (ev): -14.1352 -14.1352 -14.1134 -14.1134 -13.8600 -13.8600 -13.8501 -13.8501 -13.4848 -13.4848 -13.4826 -13.4826 -13.3555 -13.3555 -13.3530 -13.3530 -12.8487 -12.8487 -12.8352 -12.8352 -12.8267 -12.8267 -12.8148 -12.8148 -12.5386 -12.5386 -12.5246 -12.5246 -12.4978 -12.4978 -12.4900 -12.4900 -4.4239 -4.4239 -4.4092 -4.4092 -4.0143 -4.0143 -3.9827 -3.9827 -3.7359 -3.7359 -3.6983 -3.6983 -3.0024 -3.0024 -2.9894 -2.9894 -2.9335 -2.9335 -2.9269 -2.9269 -2.7588 -2.7588 -2.6822 -2.6822 -2.5237 -2.5237 -2.4670 -2.4670 -2.2869 -2.2869 -2.2656 -2.2656 -2.1154 -2.1154 -2.0761 -2.0761 -1.8656 -1.8656 -1.8561 -1.8561 -1.7907 -1.7907 -1.6997 -1.6997 -1.6450 -1.6450 -1.5233 -1.5233 -1.4910 -1.4910 -1.4162 -1.4162 -1.3522 -1.3522 -1.3140 -1.3140 -1.2011 -1.2011 -1.1460 -1.1460 -0.9927 -0.9927 -0.9618 -0.9618 -0.9201 -0.9201 -0.8522 -0.8522 -0.8276 -0.8276 -0.8074 -0.8074 -0.5843 -0.5843 -0.5505 -0.5505 -0.5305 -0.5305 -0.5112 -0.5112 -0.4208 -0.4208 -0.3788 -0.3788 -0.3002 -0.3002 -0.2602 -0.2602 -0.2137 -0.2137 -0.1657 -0.1657 -0.1387 -0.1387 -0.0738 -0.0738 -0.0257 -0.0257 0.0369 0.0369 0.1086 0.1086 0.1599 0.1599 0.1690 0.1690 0.1994 0.1994 0.2951 0.2951 0.3174 0.3174 1.1361 1.1361 1.1433 1.1433 6.1810 6.1810 6.3412 6.3412 6.6316 6.6316 6.8339 6.8339 7.1113 7.1113 7.2088 7.2088 7.3178 7.3178 7.5402 7.5402 7.6477 7.6477 7.7896 7.7896 7.9336 7.9336 8.0435 8.0435 8.0754 8.0754 8.3102 8.3104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6717 0.6717 0.5472 0.5472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2788-0.0200 ( 21321 PWs) bands (ev): -14.1272 -14.1272 -14.0897 -14.0897 -13.8583 -13.8583 -13.8464 -13.8464 -13.5051 -13.5051 -13.4984 -13.4984 -13.3561 -13.3561 -13.3497 -13.3497 -12.8528 -12.8528 -12.8460 -12.8460 -12.8186 -12.8186 -12.8068 -12.8068 -12.5481 -12.5481 -12.5214 -12.5214 -12.5071 -12.5071 -12.4931 -12.4931 -4.4197 -4.4197 -4.3804 -4.3804 -4.0368 -4.0368 -3.9795 -3.9795 -3.7106 -3.7106 -3.6541 -3.6541 -3.0038 -3.0038 -2.9945 -2.9945 -2.9328 -2.9328 -2.9199 -2.9199 -2.7929 -2.7929 -2.6476 -2.6476 -2.5520 -2.5520 -2.5039 -2.5039 -2.3961 -2.3961 -2.2698 -2.2698 -1.9761 -1.9761 -1.9436 -1.9436 -1.8842 -1.8842 -1.8276 -1.8276 -1.7453 -1.7453 -1.6899 -1.6899 -1.6292 -1.6292 -1.5334 -1.5334 -1.5057 -1.5057 -1.4883 -1.4883 -1.3468 -1.3468 -1.3051 -1.3051 -1.2450 -1.2450 -1.1509 -1.1509 -1.0548 -1.0548 -1.0411 -1.0411 -0.9085 -0.9085 -0.8700 -0.8700 -0.8498 -0.8498 -0.7866 -0.7866 -0.6569 -0.6569 -0.5721 -0.5721 -0.5228 -0.5228 -0.4535 -0.4535 -0.4117 -0.4117 -0.3965 -0.3965 -0.2743 -0.2743 -0.2252 -0.2252 -0.1826 -0.1826 -0.1355 -0.1355 -0.1015 -0.1015 -0.0617 -0.0617 -0.0465 -0.0465 0.0341 0.0341 0.0828 0.0828 0.1309 0.1309 0.1647 0.1647 0.2040 0.2040 0.2880 0.2880 0.3232 0.3232 1.1405 1.1405 1.1474 1.1474 6.2579 6.2579 6.3471 6.3471 6.6918 6.6918 6.8521 6.8521 7.1093 7.1093 7.1967 7.1967 7.3485 7.3485 7.4368 7.4368 7.6415 7.6415 7.8156 7.8156 7.9140 7.9140 8.0542 8.0542 8.1647 8.1647 8.2176 8.2176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5963 0.5963 0.4716 0.4716 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2788 0.1801 ( 21319 PWs) bands (ev): -14.1205 -14.1205 -14.0967 -14.0967 -13.8584 -13.8584 -13.8467 -13.8467 -13.5028 -13.5028 -13.5008 -13.5008 -13.3545 -13.3545 -13.3510 -13.3510 -12.8506 -12.8506 -12.8436 -12.8436 -12.8219 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1.1542 1.1542 6.2943 6.2943 6.3455 6.3455 6.6701 6.6701 6.8312 6.8312 7.0504 7.0504 7.2211 7.2211 7.2609 7.2609 7.4690 7.4690 7.7001 7.7001 7.8045 7.8045 8.0150 8.0150 8.0516 8.0516 8.1861 8.1861 8.2851 8.2851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6221 0.6221 0.3514 0.3514 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2788-0.2201 ( 21328 PWs) bands (ev): -14.1157 -14.1157 -14.1019 -14.1019 -13.8530 -13.8530 -13.8519 -13.8519 -13.5040 -13.5040 -13.4993 -13.4993 -13.3545 -13.3545 -13.3513 -13.3513 -12.8500 -12.8500 -12.8308 -12.8308 -12.8279 -12.8279 -12.8144 -12.8144 -12.5440 -12.5440 -12.5202 -12.5202 -12.5101 -12.5101 -12.4960 -12.4960 -4.4154 -4.4154 -4.3877 -4.3877 -4.0223 -4.0223 -3.9736 -3.9736 -3.7100 -3.7100 -3.6756 -3.6756 -2.9991 -2.9991 -2.9907 -2.9907 -2.9394 -2.9394 -2.9153 -2.9153 -2.7765 -2.7765 -2.6729 -2.6729 -2.5725 -2.5725 -2.4631 -2.4631 -2.3182 -2.3182 -2.2349 -2.2349 -2.1311 -2.1311 -2.0719 -2.0719 -1.8756 -1.8756 -1.8347 -1.8347 -1.7250 -1.7250 -1.6946 -1.6946 -1.5902 -1.5902 -1.5274 -1.5274 -1.4623 -1.4623 -1.4245 -1.4245 -1.3494 -1.3494 -1.2662 -1.2662 -1.2370 -1.2370 -1.1921 -1.1921 -1.0535 -1.0535 -1.0344 -1.0344 -0.9110 -0.9110 -0.8744 -0.8744 -0.8301 -0.8301 -0.7817 -0.7817 -0.6553 -0.6553 -0.6139 -0.6139 -0.4828 -0.4828 -0.4698 -0.4698 -0.4287 -0.4287 -0.3232 -0.3232 -0.2672 -0.2672 -0.2457 -0.2457 -0.2047 -0.2047 -0.1588 -0.1588 -0.1270 -0.1270 -0.0651 -0.0651 -0.0190 -0.0190 0.0284 0.0284 0.0666 0.0666 0.1235 0.1235 0.1644 0.1644 0.1834 0.1834 0.3066 0.3066 0.3341 0.3341 1.1345 1.1345 1.1501 1.1501 6.2990 6.2990 6.3635 6.3635 6.6797 6.6797 6.8413 6.8413 6.9670 6.9670 7.2587 7.2587 7.3324 7.3324 7.4920 7.4920 7.6053 7.6053 7.8681 7.8681 7.9530 7.9530 8.0008 8.0008 8.1765 8.1765 8.2527 8.2528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6966 0.6966 0.4230 0.4230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5576 0.0401 ( 21284 PWs) bands (ev): -14.1068 -14.1068 -14.0767 -14.0767 -13.8518 -13.8518 -13.8496 -13.8496 -13.5233 -13.5233 -13.5146 -13.5146 -13.3565 -13.3565 -13.3488 -13.3488 -12.8547 -12.8547 -12.8349 -12.8349 -12.8292 -12.8292 -12.8024 -12.8024 -12.5504 -12.5504 -12.5269 -12.5269 -12.5097 -12.5097 -12.5023 -12.5023 -4.4096 -4.4096 -4.3581 -4.3581 -4.0396 -4.0396 -3.9778 -3.9778 -3.6785 -3.6785 -3.6379 -3.6379 -2.9937 -2.9937 -2.9735 -2.9735 -2.9578 -2.9578 -2.9254 -2.9254 -2.7928 -2.7928 -2.6472 -2.6472 -2.5870 -2.5870 -2.5158 -2.5158 -2.4134 -2.4134 -2.2612 -2.2612 -1.9901 -1.9901 -1.9150 -1.9150 -1.8610 -1.8610 -1.7973 -1.7973 -1.7291 -1.7291 -1.6769 -1.6769 -1.5767 -1.5767 -1.5451 -1.5451 -1.4956 -1.4956 -1.4774 -1.4774 -1.4069 -1.4069 -1.3402 -1.3402 -1.3020 -1.3020 -1.0832 -1.0832 -1.0658 -1.0658 -1.0383 -1.0383 -0.9266 -0.9266 -0.8900 -0.8900 -0.8632 -0.8632 -0.8166 -0.8166 -0.6479 -0.6479 -0.6075 -0.6075 -0.5180 -0.5180 -0.4208 -0.4208 -0.3994 -0.3994 -0.3252 -0.3252 -0.2723 -0.2723 -0.2246 -0.2246 -0.1832 -0.1832 -0.1251 -0.1251 -0.0896 -0.0896 -0.0846 -0.0846 -0.0212 -0.0212 0.0022 0.0022 0.0425 0.0425 0.1030 0.1030 0.1657 0.1657 0.2028 0.2028 0.2927 0.2927 0.3168 0.3168 1.1337 1.1337 1.1570 1.1570 6.3519 6.3519 6.3888 6.3888 6.8295 6.8295 6.8599 6.8599 7.0742 7.0742 7.1860 7.1860 7.3278 7.3278 7.3615 7.3615 7.6624 7.6624 7.8015 7.8015 7.9703 7.9703 8.0630 8.0630 8.2430 8.2431 8.2479 8.2480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7087 0.7087 0.3060 0.3060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5576 0.2402 ( 21295 PWs) bands (ev): -14.0993 -14.0993 -14.0842 -14.0842 -13.8516 -13.8516 -13.8502 -13.8502 -13.5212 -13.5212 -13.5169 -13.5169 -13.3545 -13.3545 -13.3507 -13.3507 -12.8511 -12.8511 -12.8421 -12.8421 -12.8195 -12.8195 -12.8071 -12.8071 -12.5435 -12.5435 -12.5305 -12.5305 -12.5107 -12.5107 -12.5057 -12.5057 -4.4041 -4.4041 -4.3776 -4.3776 -4.0146 -4.0146 -3.9717 -3.9717 -3.6863 -3.6863 -3.6541 -3.6541 -2.9903 -2.9903 -2.9803 -2.9803 -2.9451 -2.9451 -2.9309 -2.9309 -2.7416 -2.7416 -2.6573 -2.6573 -2.5792 -2.5792 -2.5053 -2.5053 -2.3580 -2.3580 -2.2421 -2.2421 -2.1241 -2.1241 -2.0967 -2.0967 -1.8547 -1.8547 -1.8098 -1.8098 -1.6927 -1.6927 -1.6327 -1.6327 -1.5681 -1.5681 -1.5469 -1.5469 -1.4612 -1.4612 -1.4221 -1.4221 -1.3770 -1.3770 -1.3518 -1.3518 -1.2493 -1.2493 -1.1533 -1.1533 -1.0411 -1.0411 -1.0271 -1.0271 -0.9181 -0.9181 -0.9010 -0.9010 -0.8386 -0.8386 -0.7992 -0.7992 -0.6711 -0.6711 -0.6478 -0.6478 -0.4590 -0.4590 -0.4308 -0.4308 -0.4131 -0.4131 -0.3550 -0.3550 -0.2609 -0.2609 -0.2066 -0.2066 -0.1822 -0.1822 -0.1376 -0.1376 -0.1213 -0.1213 -0.0868 -0.0868 -0.0352 -0.0352 -0.0119 -0.0119 0.0459 0.0459 0.0761 0.0761 0.2006 0.2006 0.2190 0.2190 0.2913 0.2913 0.3283 0.3283 1.1440 1.1440 1.1556 1.1556 6.3624 6.3624 6.3754 6.3754 6.7506 6.7506 6.8344 6.8344 7.0674 7.0674 7.2100 7.2100 7.2494 7.2494 7.4097 7.4097 7.6223 7.6223 7.8076 7.8076 8.0709 8.0709 8.0965 8.0965 8.1876 8.1876 8.2418 8.2418 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5339 0.5339 0.3279 0.3279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.1458 ev ! total energy = -821.26653429 Ry Harris-Foulkes estimate = -821.26653429 Ry estimated scf accuracy < 9.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -355.11039346 Ry hartree contribution = 250.09509921 Ry xc contribution = -273.12671024 Ry ewald contribution = -443.12205061 Ry smearing contrib. (-TS) = -0.00247919 Ry convergence has been achieved in 11 iterations Writing output data file Al2CuCl8.save init_run : 15.55s CPU 10.48s WALL ( 1 calls) electrons : 440.29s CPU 331.76s WALL ( 1 calls) Called by init_run: wfcinit : 12.40s CPU 8.35s WALL ( 1 calls) potinit : 0.38s CPU 0.35s WALL ( 1 calls) Called by electrons: c_bands : 331.20s CPU 272.86s WALL ( 12 calls) sum_band : 95.06s CPU 50.52s WALL ( 12 calls) v_of_rho : 0.29s CPU 0.15s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.28s CPU 0.14s WALL ( 12 calls) newd : 14.24s CPU 8.46s WALL ( 12 calls) mix_rho : 0.26s CPU 0.14s WALL ( 12 calls) Called by c_bands: init_us_2 : 3.30s CPU 1.73s WALL ( 350 calls) cegterg : 287.97s CPU 250.59s WALL ( 168 calls) Called by sum_band: sum_band:bec : 15.23s CPU 7.72s WALL ( 168 calls) addusdens : 7.92s CPU 5.34s WALL ( 12 calls) Called by *egterg: h_psi : 179.74s CPU 141.41s WALL ( 711 calls) s_psi : 32.82s CPU 32.72s WALL ( 711 calls) g_psi : 0.42s CPU 0.47s WALL ( 529 calls) cdiaghg : 38.52s CPU 39.24s WALL ( 683 calls) cegterg:over : 15.03s CPU 14.96s WALL ( 529 calls) cegterg:upda : 12.97s CPU 13.07s WALL ( 529 calls) cegterg:last : 4.88s CPU 4.86s WALL ( 168 calls) cdiaghg:chol : 2.40s CPU 2.57s WALL ( 683 calls) cdiaghg:inve : 1.85s CPU 1.92s WALL ( 683 calls) cdiaghg:para : 3.61s CPU 3.69s WALL ( 1366 calls) Called by h_psi: h_psi:vloc : 121.78s CPU 84.38s WALL ( 711 calls) h_psi:vnl : 56.21s CPU 55.73s WALL ( 711 calls) add_vuspsi : 28.76s CPU 28.83s WALL ( 711 calls) General routines calbec : 55.38s CPU 41.14s WALL ( 879 calls) fft : 0.85s CPU 0.46s WALL ( 366 calls) ffts : 0.15s CPU 0.08s WALL ( 96 calls) fftw : 149.36s CPU 96.54s WALL ( 380632 calls) interpolate : 0.29s CPU 0.15s WALL ( 96 calls) Parallel routines fft_scatter : 56.31s CPU 40.43s WALL ( 381094 calls) PWSCF : 7m45.48s CPU 5m57.01s WALL This run was terminated on: 18:48:39 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=