Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:10:23 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized 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 69 42 12 3637 1730 261 Max 70 43 13 3644 1754 267 Sum 2507 1531 433 131059 62689 9545 bravais-lattice index = 14 lattice parameter (alat) = 7.3711 a.u. unit-cell volume = 1312.4885 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 5 number of electrons = 66.00 number of Kohn-Sham states= 80 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 327.0000 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)= 7.371065 celldm(2)= 1.776137 celldm(3)= 1.981926 celldm(4)= -0.303917 celldm(5)= -0.163774 celldm(6)= -0.078929 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.140188 1.770596 0.000000 ) a(3) = ( -0.324587 -0.629925 1.850910 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.079176 0.202312 ) b(2) = ( 0.000000 0.564782 0.192214 ) b(3) = ( 0.000000 0.000000 0.540275 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 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 PseudoPot. # 4 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 5 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Br 7.00 79.90400 Br( 1.00) Cu 11.00 63.54600 Cu( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 28 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 0.1800916), wk = 0.0370370 k( 3) = ( 0.0000000 0.1882605 0.0640712), wk = 0.0370370 k( 4) = ( 0.0000000 0.1882605 0.2441628), wk = 0.0370370 k( 5) = ( 0.0000000 0.1882605 -0.1160204), wk = 0.0370370 k( 6) = ( 0.1666667 0.0131960 0.0337187), wk = 0.0370370 k( 7) = ( 0.1666667 0.0131960 0.2138103), wk = 0.0370370 k( 8) = ( 0.1666667 0.0131960 -0.1463729), wk = 0.0370370 k( 9) = ( 0.1666667 0.2014565 0.0977899), wk = 0.0370370 k( 10) = ( 0.1666667 0.2014565 0.2778815), wk = 0.0370370 k( 11) = ( 0.1666667 0.2014565 -0.0823017), wk = 0.0370370 k( 12) = ( 0.1666667 -0.1750646 -0.0303524), wk = 0.0370370 k( 13) = ( 0.1666667 -0.1750646 0.1497391), wk = 0.0370370 k( 14) = ( 0.1666667 -0.1750646 -0.2104440), wk = 0.0370370 k( 15) = ( 0.3333333 0.0263920 0.0674375), wk = 0.0370370 k( 16) = ( 0.3333333 0.0263920 0.2475291), wk = 0.0370370 k( 17) = ( 0.3333333 0.0263920 -0.1126541), wk = 0.0370370 k( 18) = ( 0.3333333 0.2146525 0.1315086), wk = 0.0370370 k( 19) = ( 0.3333333 0.2146525 0.3116002), wk = 0.0370370 k( 20) = ( 0.3333333 0.2146525 -0.0485829), wk = 0.0370370 k( 21) = ( 0.3333333 -0.1618686 0.0033663), wk = 0.0370370 k( 22) = ( 0.3333333 -0.1618686 0.1834579), wk = 0.0370370 k( 23) = ( 0.3333333 -0.1618686 -0.1767253), wk = 0.0370370 k( 24) = ( -0.5000000 -0.0395879 -0.1011562), wk = 0.0185185 k( 25) = ( -0.5000000 -0.0395879 0.0789354), wk = 0.0370370 k( 26) = ( -0.5000000 0.1486726 -0.0370850), wk = 0.0370370 k( 27) = ( -0.5000000 0.1486726 0.1430066), wk = 0.0370370 k( 28) = ( -0.5000000 0.1486726 -0.2171766), wk = 0.0370370 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 = 0.0370370 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0370370 k( 7) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0370370 k( 8) = ( 0.1666667 0.0000000 -0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0370370 k( 11) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0370370 k( 12) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0370370 k( 13) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0370370 k( 14) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0370370 k( 15) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0370370 k( 17) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0370370 k( 19) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 20) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0370370 k( 21) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0370370 k( 22) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0370370 k( 23) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0370370 k( 24) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0185185 k( 25) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0370370 k( 26) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 27) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0370370 k( 28) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0370370 Dense grid: 131059 G-vectors FFT dimensions: ( 45, 75, 90) Smooth grid: 62689 G-vectors FFT dimensions: ( 36, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 446, 80) NL pseudopotentials 0.64 Mb ( 223, 188) Each V/rho on FFT grid 0.15 Mb ( 10125) Each G-vector array 0.03 Mb ( 3638) G-vector shells 0.03 Mb ( 3601) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.18 Mb ( 446, 320) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.46 Mb ( 188, 2, 80) Arrays for rho mixing 1.24 Mb ( 10125, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 65.99927, renormalised to 66.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 57.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 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 12.2 secs total energy = -399.10997291 Ry Harris-Foulkes estimate = -400.85749205 Ry estimated scf accuracy < 2.37154619 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-03, avg # of iterations = 4.0 total cpu time spent up to now is 21.0 secs total energy = -398.39575688 Ry Harris-Foulkes estimate = -402.07775321 Ry estimated scf accuracy < 9.98330632 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-03, avg # of iterations = 4.0 total cpu time spent up to now is 29.3 secs total energy = -400.33633012 Ry Harris-Foulkes estimate = -400.40237435 Ry estimated scf accuracy < 0.11352768 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-04, avg # of iterations = 4.9 total cpu time spent up to now is 38.2 secs total energy = -400.34772324 Ry Harris-Foulkes estimate = -400.39945501 Ry estimated scf accuracy < 0.12227301 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-04, avg # of iterations = 2.0 total cpu time spent up to now is 44.0 secs total energy = -400.36899765 Ry Harris-Foulkes estimate = -400.37941925 Ry estimated scf accuracy < 0.02731507 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-05, avg # of iterations = 2.5 total cpu time spent up to now is 50.2 secs total energy = -400.37442279 Ry Harris-Foulkes estimate = -400.37627157 Ry estimated scf accuracy < 0.00500751 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-06, avg # of iterations = 2.3 total cpu time spent up to now is 56.1 secs total energy = -400.37525582 Ry Harris-Foulkes estimate = -400.37529248 Ry estimated scf accuracy < 0.00008488 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 3.2 total cpu time spent up to now is 63.5 secs total energy = -400.37528782 Ry Harris-Foulkes estimate = -400.37529086 Ry estimated scf accuracy < 0.00000871 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-08, avg # of iterations = 2.0 total cpu time spent up to now is 69.9 secs total energy = -400.37528961 Ry Harris-Foulkes estimate = -400.37529005 Ry estimated scf accuracy < 0.00000106 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-09, avg # of iterations = 2.0 total cpu time spent up to now is 76.0 secs total energy = -400.37528984 Ry Harris-Foulkes estimate = -400.37528987 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-10, avg # of iterations = 2.0 total cpu time spent up to now is 82.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7841 PWs) bands (ev): -17.4475 -17.4475 -15.5871 -15.5871 -12.2745 -12.2745 -11.5045 -11.5045 -11.2950 -11.2950 -9.4638 -9.4638 -9.3114 -9.3114 -6.3277 -6.3277 -5.5908 -5.5908 -5.1862 -5.1862 -3.6164 -3.6164 -2.9567 -2.9567 -2.5301 -2.5301 -1.9997 -1.9997 -1.3962 -1.3962 -1.0005 -1.0005 -0.1453 -0.1453 0.1462 0.1462 0.1852 0.1852 0.2959 0.2959 0.3230 0.3230 0.4797 0.4797 0.6254 0.6254 2.0679 2.0679 2.5378 2.5378 2.6110 2.6110 2.7483 2.7483 2.8152 2.8152 3.2448 3.2448 3.3563 3.3563 3.6271 3.6271 3.7239 3.7239 3.8149 3.8149 4.8904 4.8904 5.8846 5.8846 6.0879 6.0879 8.2376 8.2376 8.8775 8.8775 9.3353 9.3353 9.4187 9.4187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1801 ( 7835 PWs) bands (ev): -17.4468 -17.4468 -15.5886 -15.5886 -12.2866 -12.2866 -11.4778 -11.4778 -11.3085 -11.3085 -9.4573 -9.4573 -9.3000 -9.3000 -6.3574 -6.3574 -5.5991 -5.5991 -5.2000 -5.2000 -3.6331 -3.6331 -2.9599 -2.9599 -2.4901 -2.4901 -2.1392 -2.1392 -1.0040 -1.0040 -0.9853 -0.9853 -0.2707 -0.2707 0.0267 0.0267 0.1489 0.1489 0.2998 0.2998 0.3413 0.3413 0.5133 0.5133 0.6199 0.6199 2.0468 2.0468 2.5125 2.5125 2.6350 2.6350 2.7355 2.7355 2.8982 2.8982 3.2529 3.2529 3.2979 3.2979 3.5825 3.5825 3.6353 3.6353 3.8249 3.8249 4.8700 4.8700 5.8955 5.8955 6.4407 6.4407 7.9336 7.9336 8.7373 8.7373 9.2828 9.2828 9.3440 9.3440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1883 0.0641 ( 7849 PWs) bands (ev): -17.4460 -17.4460 -15.5897 -15.5897 -12.2882 -12.2882 -11.4772 -11.4772 -11.3182 -11.3182 -9.4478 -9.4478 -9.2893 -9.2893 -6.3357 -6.3357 -5.5925 -5.5925 -5.2305 -5.2305 -3.6827 -3.6827 -2.9568 -2.9568 -2.4767 -2.4767 -2.1387 -2.1387 -0.9964 -0.9964 -0.9706 -0.9706 -0.2266 -0.2266 -0.0205 -0.0205 0.1254 0.1254 0.2737 0.2737 0.3596 0.3596 0.5136 0.5136 0.6699 0.6699 2.0402 2.0402 2.5301 2.5301 2.6370 2.6370 2.7372 2.7372 2.8898 2.8898 3.2028 3.2028 3.2549 3.2549 3.5889 3.5889 3.6741 3.6741 3.8110 3.8110 4.9330 4.9330 5.8441 5.8441 6.5265 6.5265 7.9282 7.9282 8.7436 8.7436 9.3298 9.3298 9.5319 9.5319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1883 0.2442 ( 7836 PWs) bands (ev): -17.4457 -17.4457 -15.5898 -15.5898 -12.2993 -12.2993 -11.4893 -11.4893 -11.2918 -11.2918 -9.4449 -9.4449 -9.2840 -9.2840 -6.3512 -6.3512 -5.5974 -5.5974 -5.2533 -5.2533 -3.6768 -3.6768 -2.9568 -2.9568 -2.4404 -2.4404 -2.1331 -2.1331 -0.9876 -0.9876 -0.9421 -0.9421 -0.2141 -0.2141 -0.0437 -0.0437 0.1080 0.1080 0.2735 0.2735 0.3184 0.3184 0.4961 0.4961 0.7167 0.7167 2.0443 2.0443 2.5253 2.5253 2.6331 2.6331 2.7429 2.7429 2.8850 2.8850 3.1839 3.1839 3.2856 3.2856 3.5866 3.5866 3.6255 3.6255 3.7861 3.7861 4.9855 4.9855 5.8465 5.8465 6.6736 6.6736 7.7199 7.7199 8.6878 8.6878 9.3529 9.3529 9.4344 9.4344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1883-0.1160 ( 7848 PWs) bands (ev): -17.4461 -17.4461 -15.5885 -15.5885 -12.3029 -12.3029 -11.4766 -11.4766 -11.3027 -11.3027 -9.4439 -9.4439 -9.2901 -9.2901 -6.3330 -6.3330 -5.5960 -5.5960 -5.2658 -5.2658 -3.6689 -3.6689 -2.9573 -2.9573 -2.4484 -2.4484 -1.9867 -1.9867 -1.2255 -1.2255 -0.9918 -0.9918 -0.2551 -0.2551 0.0500 0.0500 0.1440 0.1440 0.2629 0.2629 0.3636 0.3636 0.4865 0.4865 0.7262 0.7262 2.0693 2.0693 2.5490 2.5490 2.5997 2.5997 2.7559 2.7559 2.7984 2.7984 3.1676 3.1676 3.3572 3.3572 3.5799 3.5799 3.7142 3.7142 3.7799 3.7799 4.9845 4.9845 5.8344 5.8344 6.5752 6.5752 7.7806 7.7806 8.7487 8.7487 9.3042 9.3042 9.5892 9.5892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0132 0.0337 ( 7844 PWs) bands (ev): -17.4295 -17.4295 -15.5749 -15.5749 -12.2770 -12.2770 -11.4419 -11.4419 -11.2631 -11.2631 -9.4544 -9.4544 -9.3112 -9.3112 -6.3247 -6.3247 -5.5948 -5.5948 -5.1906 -5.1906 -3.6187 -3.6187 -3.1916 -3.1916 -2.5063 -2.5063 -2.0098 -2.0098 -1.2670 -1.2670 -1.1395 -1.1395 -0.2465 -0.2465 -0.0383 -0.0383 0.0524 0.0524 0.2059 0.2059 0.3653 0.3653 0.5621 0.5621 0.6397 0.6397 2.0772 2.0772 2.4416 2.4416 2.6167 2.6167 2.7221 2.7221 2.7680 2.7680 2.9757 2.9757 3.3804 3.3804 3.5478 3.5478 3.6100 3.6100 3.6481 3.6481 4.8620 4.8620 5.9304 5.9304 6.6357 6.6357 8.9371 8.9371 9.0471 9.0471 9.2482 9.2482 9.5348 9.5348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0132 0.2138 ( 7841 PWs) bands (ev): -17.4288 -17.4288 -15.5763 -15.5763 -12.2881 -12.2881 -11.4167 -11.4167 -11.2763 -11.2763 -9.4480 -9.4480 -9.2998 -9.2998 -6.3540 -6.3540 -5.6027 -5.6027 -5.2037 -5.2037 -3.6341 -3.6341 -3.1947 -3.1947 -2.4690 -2.4690 -2.1427 -2.1427 -1.1275 -1.1275 -0.8469 -0.8469 -0.3260 -0.3260 -0.1505 -0.1505 0.0152 0.0152 0.2086 0.2086 0.3418 0.3418 0.5497 0.5497 0.6494 0.6494 2.0581 2.0581 2.4235 2.4235 2.6264 2.6264 2.7199 2.7199 2.8849 2.8849 2.9469 2.9469 3.3326 3.3326 3.4781 3.4781 3.5539 3.5539 3.6126 3.6126 4.8789 4.8789 5.9397 5.9397 6.9900 6.9900 8.4910 8.4910 8.9572 8.9572 9.2226 9.2226 9.2682 9.2682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0132-0.1464 ( 7844 PWs) bands (ev): -17.4291 -17.4291 -15.5756 -15.5756 -12.2806 -12.2806 -11.4328 -11.4328 -11.2696 -11.2696 -9.4518 -9.4518 -9.3038 -9.3038 -6.3417 -6.3417 -5.5988 -5.5988 -5.1867 -5.1867 -3.6264 -3.6264 -3.1908 -3.1908 -2.4963 -2.4963 -2.0909 -2.0909 -1.1573 -1.1573 -1.0483 -1.0483 -0.3136 -0.3136 -0.0515 -0.0515 0.0503 0.0503 0.1592 0.1592 0.3393 0.3393 0.6088 0.6088 0.6678 0.6678 2.0591 2.0591 2.4202 2.4202 2.5934 2.5934 2.7326 2.7326 2.8306 2.8306 2.9817 2.9817 3.3369 3.3369 3.5232 3.5232 3.5871 3.5871 3.6249 3.6249 4.8717 4.8717 5.9486 5.9486 6.8220 6.8220 8.5810 8.5810 9.0905 9.0905 9.1422 9.1422 9.5637 9.5637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2015 0.0978 ( 7835 PWs) bands (ev): -17.4280 -17.4280 -15.5774 -15.5774 -12.2854 -12.2854 -11.4270 -11.4270 -11.2789 -11.2789 -9.4431 -9.4431 -9.2903 -9.2903 -6.3258 -6.3258 -5.5938 -5.5938 -5.2235 -5.2235 -3.6760 -3.6760 -3.1930 -3.1930 -2.4673 -2.4673 -2.1447 -2.1447 -1.1302 -1.1302 -0.8667 -0.8667 -0.3420 -0.3420 -0.1611 -0.1611 0.0473 0.0473 0.1830 0.1830 0.3058 0.3058 0.5922 0.5922 0.7077 0.7077 2.0497 2.0497 2.4281 2.4281 2.6255 2.6255 2.7196 2.7196 2.8496 2.8496 2.9450 2.9450 3.3179 3.3179 3.4894 3.4894 3.5919 3.5919 3.6641 3.6641 4.8635 4.8635 5.8822 5.8822 7.0658 7.0658 8.6959 8.6959 8.9156 8.9156 9.2153 9.2153 9.4851 9.4851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2015 0.2779 ( 7839 PWs) bands (ev): -17.4279 -17.4279 -15.5769 -15.5769 -12.2970 -12.2970 -11.4297 -11.4297 -11.2638 -11.2638 -9.4393 -9.4393 -9.2853 -9.2853 -6.3353 -6.3353 -5.5990 -5.5990 -5.2489 -5.2489 -3.6751 -3.6751 -3.1901 -3.1901 -2.4362 -2.4362 -2.0787 -2.0787 -1.1509 -1.1509 -0.9691 -0.9691 -0.2761 -0.2761 -0.0925 -0.0925 -0.0048 -0.0048 0.1728 0.1728 0.2723 0.2723 0.5553 0.5553 0.7812 0.7812 2.0507 2.0507 2.4334 2.4334 2.5962 2.5962 2.7356 2.7356 2.8304 2.8304 2.9824 2.9824 3.2709 3.2709 3.5161 3.5161 3.5614 3.5614 3.6257 3.6257 4.9026 4.9026 5.8943 5.8943 7.2193 7.2193 8.3529 8.3529 8.9591 8.9591 9.2274 9.2274 9.3989 9.3989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2015-0.0823 ( 7835 PWs) bands (ev): -17.4283 -17.4283 -15.5761 -15.5761 -12.2930 -12.2930 -11.4210 -11.4210 -11.2779 -11.2779 -9.4410 -9.4410 -9.2948 -9.2948 -6.3142 -6.3142 -5.5941 -5.5941 -5.2401 -5.2401 -3.6630 -3.6630 -3.1913 -3.1913 -2.4699 -2.4699 -1.9968 -1.9968 -1.2091 -1.2091 -1.1282 -1.1282 -0.3339 -0.3339 -0.0276 -0.0276 0.0954 0.0954 0.1989 0.1989 0.3221 0.3221 0.5049 0.5049 0.7465 0.7465 2.0792 2.0792 2.4449 2.4449 2.6142 2.6142 2.6958 2.6958 2.7507 2.7507 2.9703 2.9703 3.3195 3.3195 3.5305 3.5305 3.6159 3.6159 3.6689 3.6689 4.9695 4.9695 5.8724 5.8724 7.0000 7.0000 8.5677 8.5677 8.9753 8.9753 9.2498 9.2498 9.5611 9.5611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1751-0.0304 ( 7843 PWs) bands (ev): -17.4282 -17.4282 -15.5768 -15.5768 -12.2901 -12.2901 -11.4196 -11.4196 -11.2812 -11.2812 -9.4417 -9.4417 -9.2898 -9.2898 -6.3242 -6.3242 -5.5961 -5.5961 -5.2367 -5.2367 -3.6791 -3.6791 -3.1939 -3.1939 -2.4549 -2.4549 -2.0853 -2.0853 -1.1677 -1.1677 -1.0082 -1.0082 -0.3228 -0.3228 -0.0541 -0.0541 0.0808 0.0808 0.1909 0.1909 0.3336 0.3336 0.5371 0.5371 0.7019 0.7019 2.0536 2.0536 2.4256 2.4256 2.5970 2.5970 2.7342 2.7342 2.8407 2.8407 2.9885 2.9885 3.3132 3.3132 3.5308 3.5308 3.5978 3.5978 3.6435 3.6435 4.7997 4.7997 5.9035 5.9035 6.9010 6.9010 8.7859 8.7859 9.0746 9.0746 9.1964 9.1964 9.4632 9.4632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1751 0.1497 ( 7844 PWs) bands (ev): -17.4281 -17.4281 -15.5762 -15.5762 -12.3032 -12.3032 -11.4242 -11.4242 -11.2602 -11.2602 -9.4383 -9.4383 -9.2902 -9.2902 -6.3267 -6.3267 -5.5993 -5.5993 -5.2687 -5.2687 -3.6674 -3.6674 -3.2003 -3.2003 -2.4263 -2.4263 -1.9927 -1.9927 -1.1542 -1.1542 -1.1235 -1.1235 -0.3199 -0.3199 -0.0372 -0.0372 0.0651 0.0651 0.1612 0.1612 0.2917 0.2917 0.5483 0.5483 0.7553 0.7553 2.0785 2.0785 2.4400 2.4400 2.6189 2.6189 2.7307 2.7307 2.7778 2.7778 2.9736 2.9736 3.3358 3.3358 3.5342 3.5342 3.6101 3.6101 3.6372 3.6372 4.8071 4.8071 5.8865 5.8865 7.0663 7.0663 8.4790 8.4790 9.0051 9.0051 9.2105 9.2105 9.5220 9.5220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1751-0.2104 ( 7832 PWs) bands (ev): -17.4279 -17.4279 -15.5775 -15.5775 -12.2937 -12.2937 -11.4315 -11.4315 -11.2629 -11.2629 -9.4410 -9.4410 -9.2876 -9.2876 -6.3353 -6.3353 -5.5979 -5.5979 -5.2384 -5.2384 -3.6761 -3.6761 -3.1987 -3.1987 -2.4474 -2.4474 -2.1405 -2.1405 -1.1310 -1.1310 -0.8447 -0.8447 -0.3532 -0.3532 -0.1341 -0.1341 0.0597 0.0597 0.1888 0.1888 0.2833 0.2833 0.5444 0.5444 0.7414 0.7414 2.0599 2.0599 2.4144 2.4144 2.6246 2.6246 2.7250 2.7250 2.8672 2.8672 2.9439 2.9439 3.3232 3.3232 3.4848 3.4848 3.5997 3.5997 3.6449 3.6449 4.8093 4.8093 5.8940 5.8940 7.1397 7.1397 8.4924 8.4924 8.9302 8.9302 9.2032 9.2032 9.3645 9.3645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0264 0.0674 ( 7825 PWs) bands (ev): -17.3929 -17.3929 -15.5502 -15.5502 -12.2830 -12.2830 -11.3050 -11.3050 -11.2049 -11.2049 -9.4343 -9.4343 -9.3121 -9.3121 -6.3168 -6.3168 -5.6034 -5.6034 -5.1955 -5.1955 -3.6520 -3.6520 -3.5650 -3.5650 -2.4683 -2.4683 -2.0458 -2.0458 -1.3949 -1.3949 -1.1325 -1.1325 -0.6990 -0.6990 -0.3278 -0.3278 -0.0698 -0.0698 0.1484 0.1484 0.5281 0.5281 0.6613 0.6613 0.7260 0.7260 2.1406 2.1406 2.2820 2.2820 2.4836 2.4836 2.6249 2.6249 2.7897 2.7897 2.9005 2.9005 3.2152 3.2152 3.3179 3.3179 3.4461 3.4461 3.5232 3.5232 4.8219 4.8219 5.9284 5.9284 7.4936 7.4936 8.5316 8.5316 8.7308 8.7308 9.3017 9.3017 9.3599 9.3599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0264 0.2475 ( 7817 PWs) bands (ev): -17.3925 -17.3925 -15.5509 -15.5509 -12.2860 -12.2860 -11.2958 -11.2958 -11.2117 -11.2117 -9.4322 -9.4322 -9.3046 -9.3046 -6.3343 -6.3343 -5.6072 -5.6072 -5.1911 -5.1911 -3.6603 -3.6603 -3.5624 -3.5624 -2.4594 -2.4594 -2.1276 -2.1276 -1.3995 -1.3995 -0.8919 -0.8919 -0.7993 -0.7993 -0.2673 -0.2673 -0.0407 -0.0407 0.1049 0.1049 0.4929 0.4929 0.6058 0.6058 0.7577 0.7577 2.1288 2.1288 2.2681 2.2681 2.4846 2.4846 2.6931 2.6931 2.7992 2.7992 2.9335 2.9335 3.1184 3.1184 3.2144 3.2144 3.4391 3.4391 3.5009 3.5009 4.8835 4.8835 5.9396 5.9396 7.6907 7.6907 8.4281 8.4281 8.6460 8.6460 9.2607 9.2607 9.4450 9.4450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0264-0.1127 ( 7826 PWs) bands (ev): -17.3928 -17.3928 -15.5503 -15.5503 -12.2797 -12.2797 -11.3097 -11.3097 -11.2061 -11.2061 -9.4360 -9.4360 -9.3084 -9.3084 -6.3232 -6.3232 -5.6039 -5.6039 -5.1750 -5.1750 -3.6544 -3.6544 -3.5576 -3.5576 -2.4821 -2.4821 -2.0567 -2.0567 -1.4320 -1.4320 -1.1199 -1.1199 -0.6890 -0.6890 -0.2948 -0.2948 -0.0699 -0.0699 0.1222 0.1222 0.5159 0.5159 0.6842 0.6842 0.7553 0.7553 2.1266 2.1266 2.2781 2.2781 2.4884 2.4884 2.6540 2.6540 2.7514 2.7514 2.8921 2.8921 3.1754 3.1754 3.2936 3.2936 3.4532 3.4532 3.5250 3.5250 4.8801 4.8801 5.9557 5.9557 7.4600 7.4600 8.5413 8.5413 8.9207 8.9207 9.1117 9.1117 9.5573 9.5573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2147 0.1315 ( 7831 PWs) bands (ev): -17.3918 -17.3918 -15.5520 -15.5520 -12.2867 -12.2867 -11.3018 -11.3018 -11.2131 -11.2131 -9.4308 -9.4308 -9.2928 -9.2928 -6.3008 -6.3008 -5.5999 -5.5999 -5.2188 -5.2188 -3.6867 -3.6867 -3.5884 -3.5884 -2.4478 -2.4478 -2.1248 -2.1248 -1.4079 -1.4079 -0.9210 -0.9210 -0.8240 -0.8240 -0.2378 -0.2378 -0.0939 -0.0939 0.1467 0.1467 0.4469 0.4469 0.6809 0.6809 0.7969 0.7969 2.1208 2.1208 2.2639 2.2639 2.4792 2.4792 2.6949 2.6949 2.7975 2.7975 2.9296 2.9296 3.1688 3.1688 3.2704 3.2704 3.4711 3.4711 3.5314 3.5314 4.7323 4.7323 5.8960 5.8960 7.7641 7.7641 8.4298 8.4298 8.8159 8.8159 9.2349 9.2349 9.6734 9.6734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2147 0.3116 ( 7851 PWs) bands (ev): -17.3918 -17.3918 -15.5514 -15.5514 -12.2915 -12.2915 -11.2991 -11.2991 -11.2121 -11.2121 -9.4294 -9.4294 -9.2913 -9.2913 -6.3029 -6.3029 -5.6017 -5.6017 -5.2258 -5.2258 -3.6862 -3.6862 -3.5827 -3.5827 -2.4449 -2.4449 -2.0507 -2.0507 -1.4327 -1.4327 -1.1235 -1.1235 -0.6945 -0.6945 -0.2660 -0.2660 -0.0377 -0.0377 0.1347 0.1347 0.4573 0.4573 0.6517 0.6517 0.8387 0.8387 2.1165 2.1165 2.2781 2.2781 2.4985 2.4985 2.6754 2.6754 2.7745 2.7745 2.8981 2.8981 3.1579 3.1579 3.2992 3.2992 3.4458 3.4458 3.5231 3.5231 4.7811 4.7811 5.9064 5.9064 7.8587 7.8587 8.2845 8.2845 9.0412 9.0412 9.1866 9.1866 9.6743 9.6743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2147-0.0486 ( 7837 PWs) bands (ev): -17.3920 -17.3920 -15.5513 -15.5513 -12.2871 -12.2871 -11.3002 -11.3002 -11.2137 -11.2137 -9.4330 -9.4330 -9.3004 -9.3004 -6.2873 -6.2873 -5.5966 -5.5966 -5.2155 -5.2155 -3.6634 -3.6634 -3.5895 -3.5895 -2.4726 -2.4726 -2.0374 -2.0374 -1.3900 -1.3900 -1.2631 -1.2631 -0.7461 -0.7461 -0.2067 -0.2067 0.0560 0.0560 0.1790 0.1790 0.4378 0.4378 0.6057 0.6057 0.7856 0.7856 2.1380 2.1380 2.2717 2.2717 2.4758 2.4758 2.6286 2.6286 2.7783 2.7783 2.9066 2.9066 3.2057 3.2057 3.3145 3.3145 3.5016 3.5016 3.5458 3.5458 4.8308 4.8308 5.8694 5.8694 7.5842 7.5842 8.4841 8.4841 9.0747 9.0747 9.2810 9.2810 9.5497 9.5497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1619 0.0034 ( 7841 PWs) bands (ev): -17.3920 -17.3920 -15.5514 -15.5514 -12.2909 -12.2909 -11.3005 -11.3005 -11.2094 -11.2094 -9.4299 -9.4299 -9.2924 -9.2924 -6.3009 -6.3009 -5.6020 -5.6020 -5.2317 -5.2317 -3.6835 -3.6835 -3.5913 -3.5913 -2.4330 -2.4330 -2.0497 -2.0497 -1.4506 -1.4506 -1.1509 -1.1509 -0.7125 -0.7125 -0.2156 -0.2156 0.0240 0.0240 0.0982 0.0982 0.5519 0.5519 0.6222 0.6222 0.7564 0.7564 2.1226 2.1226 2.2759 2.2759 2.4965 2.4965 2.6809 2.6809 2.7845 2.7845 2.8980 2.8980 3.1906 3.1906 3.3091 3.3091 3.4766 3.4766 3.5078 3.5078 4.7029 4.7029 5.9251 5.9251 7.5473 7.5473 8.4305 8.4305 9.0483 9.0483 9.2395 9.2395 9.5246 9.5246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1619 0.1835 ( 7826 PWs) bands (ev): -17.3918 -17.3918 -15.5513 -15.5513 -12.2968 -12.2968 -11.2999 -11.2999 -11.2008 -11.2008 -9.4289 -9.4289 -9.2960 -9.2960 -6.2986 -6.2986 -5.6024 -5.6024 -5.2434 -5.2434 -3.6747 -3.6747 -3.6009 -3.6009 -2.4329 -2.4329 -2.0332 -2.0332 -1.3971 -1.3971 -1.1543 -1.1543 -0.7293 -0.7293 -0.1987 -0.1987 -0.0731 -0.0731 0.1180 0.1180 0.4923 0.4923 0.6301 0.6301 0.8083 0.8083 2.1395 2.1395 2.2722 2.2722 2.4996 2.4996 2.6348 2.6348 2.8038 2.8038 2.9095 2.9095 3.1969 3.1969 3.3112 3.3112 3.4613 3.4613 3.5505 3.5505 4.7077 4.7077 5.8861 5.8861 7.7755 7.7755 8.4276 8.4276 8.9638 8.9638 9.2028 9.2028 9.4537 9.4537 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1619-0.1767 ( 7815 PWs) bands (ev): -17.3918 -17.3918 -15.5519 -15.5519 -12.2889 -12.2889 -11.3037 -11.3037 -11.2068 -11.2068 -9.4319 -9.4319 -9.2936 -9.2936 -6.3030 -6.3030 -5.6010 -5.6010 -5.2166 -5.2166 -3.6743 -3.6743 -3.5984 -3.5984 -2.4515 -2.4515 -2.1259 -2.1259 -1.4095 -1.4095 -0.9443 -0.9443 -0.8306 -0.8306 -0.2670 -0.2670 -0.0028 -0.0028 0.1115 0.1115 0.4933 0.4933 0.6513 0.6513 0.8043 0.8043 2.1267 2.1267 2.2507 2.2507 2.4819 2.4819 2.7011 2.7011 2.8019 2.8019 2.9363 2.9363 3.1555 3.1555 3.2599 3.2599 3.4615 3.4615 3.5652 3.5652 4.6914 4.6914 5.9022 5.9022 7.6961 7.6961 8.4642 8.4642 9.0401 9.0401 9.1567 9.1567 9.4999 9.4999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0396-0.1012 ( 7836 PWs) bands (ev): -17.3743 -17.3743 -15.5377 -15.5377 -12.2866 -12.2866 -11.2050 -11.2050 -11.2038 -11.2038 -9.4237 -9.4237 -9.3131 -9.3131 -6.3118 -6.3118 -5.6083 -5.6083 -5.1959 -5.1959 -3.7965 -3.7965 -3.6011 -3.6011 -2.4558 -2.4558 -2.0824 -2.0824 -1.5107 -1.5107 -1.2172 -1.2172 -0.9163 -0.9163 -0.2670 -0.2670 -0.0466 -0.0466 0.0222 0.0222 0.5923 0.5923 0.7091 0.7091 0.7981 0.7981 2.1949 2.1949 2.2312 2.2312 2.4214 2.4214 2.6014 2.6014 2.8572 2.8572 2.9492 2.9492 2.9910 2.9910 3.1186 3.1186 3.4039 3.4039 3.4867 3.4867 4.8134 4.8134 5.8895 5.8895 7.9760 7.9760 8.0715 8.0715 8.4731 8.4731 9.0968 9.0968 9.4040 9.4040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0396 0.0789 ( 7829 PWs) bands (ev): -17.3742 -17.3742 -15.5378 -15.5378 -12.2836 -12.2836 -11.2101 -11.2101 -11.2041 -11.2041 -9.4256 -9.4256 -9.3093 -9.3093 -6.3192 -6.3192 -5.6089 -5.6089 -5.1756 -5.1756 -3.7952 -3.7952 -3.5966 -3.5966 -2.4671 -2.4671 -2.0957 -2.0957 -1.5483 -1.5483 -1.2101 -1.2101 -0.9014 -0.9014 -0.2135 -0.2135 -0.0966 -0.0966 0.0843 0.0843 0.5883 0.5883 0.6729 0.6729 0.8140 0.8140 2.1858 2.1858 2.2265 2.2265 2.4858 2.4858 2.5806 2.5806 2.8340 2.8340 2.9211 2.9211 2.9554 2.9554 3.0645 3.0645 3.4325 3.4325 3.4632 3.4632 4.8922 4.8922 5.9135 5.9135 7.9066 7.9066 8.1387 8.1387 8.6751 8.6751 9.0741 9.0741 9.4141 9.4141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1487-0.0371 ( 7845 PWs) bands (ev): -17.3734 -17.3734 -15.5388 -15.5388 -12.2903 -12.2903 -11.2140 -11.2140 -11.1993 -11.1993 -9.4234 -9.4234 -9.2944 -9.2944 -6.2871 -6.2871 -5.6047 -5.6047 -5.2205 -5.2205 -3.8015 -3.8015 -3.6580 -3.6580 -2.4375 -2.4375 -2.0902 -2.0902 -1.5607 -1.5607 -1.2419 -1.2419 -0.9221 -0.9221 -0.1807 -0.1807 -0.0454 -0.0454 0.0799 0.0799 0.5896 0.5896 0.7482 0.7482 0.7801 0.7801 2.1931 2.1931 2.2179 2.2179 2.5021 2.5021 2.5808 2.5808 2.8866 2.8866 2.9119 2.9119 2.9990 2.9990 3.0677 3.0677 3.4491 3.4491 3.4844 3.4844 4.6847 4.6847 5.8872 5.8872 7.9818 7.9818 8.0894 8.0894 8.7937 8.7937 9.1003 9.1003 9.6121 9.6121 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1487 0.1430 ( 7837 PWs) bands (ev): -17.3734 -17.3734 -15.5388 -15.5388 -12.2890 -12.2890 -11.2120 -11.2120 -11.2025 -11.2025 -9.4260 -9.4260 -9.2960 -9.2960 -6.2864 -6.2864 -5.6033 -5.6033 -5.2083 -5.2083 -3.7992 -3.7992 -3.6470 -3.6470 -2.4541 -2.4541 -2.0958 -2.0958 -1.5555 -1.5555 -1.2548 -1.2548 -0.9316 -0.9316 -0.2415 -0.2415 -0.0320 -0.0320 0.1124 0.1124 0.6288 0.6288 0.7368 0.7368 0.7866 0.7866 2.1820 2.1820 2.2187 2.2187 2.5040 2.5040 2.5788 2.5788 2.8781 2.8781 2.9108 2.9108 2.9960 2.9960 3.0647 3.0647 3.4347 3.4347 3.5166 3.5166 4.7065 4.7065 5.8757 5.8757 7.8418 7.8418 8.1418 8.1418 8.9869 8.9869 9.1851 9.1851 9.4664 9.4664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1487-0.2172 ( 7826 PWs) bands (ev): -17.3735 -17.3735 -15.5387 -15.5387 -12.2906 -12.2906 -11.2054 -11.2054 -11.2049 -11.2049 -9.4264 -9.4264 -9.3016 -9.3016 -6.2775 -6.2775 -5.6016 -5.6016 -5.2157 -5.2157 -3.8002 -3.8002 -3.6438 -3.6438 -2.4591 -2.4591 -2.0781 -2.0781 -1.5096 -1.5096 -1.3203 -1.3203 -0.9605 -0.9605 -0.1800 -0.1800 -0.0327 -0.0327 0.1496 0.1496 0.5572 0.5572 0.6994 0.6994 0.7949 0.7949 2.1937 2.1937 2.2205 2.2205 2.4369 2.4369 2.6034 2.6034 2.8476 2.8476 2.9382 2.9382 3.0300 3.0300 3.0990 3.0990 3.4575 3.4575 3.5262 3.5262 4.7255 4.7255 5.8407 5.8407 7.8839 7.8839 8.2209 8.2209 8.9591 8.9591 9.0510 9.0510 9.4576 9.4576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.1813 ev ! total energy = -400.37528986 Ry Harris-Foulkes estimate = -400.37528986 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -262.21773959 Ry hartree contribution = 176.12331242 Ry xc contribution = -140.01302655 Ry ewald contribution = -174.26783613 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file CuH2C2BrN.save init_run : 2.88s CPU 3.21s WALL ( 1 calls) electrons : 73.80s CPU 76.99s WALL ( 1 calls) Called by init_run: wfcinit : 2.24s CPU 2.37s WALL ( 1 calls) potinit : 0.14s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 63.03s CPU 64.98s WALL ( 11 calls) sum_band : 9.57s CPU 9.99s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.08s WALL ( 12 calls) newd : 1.07s CPU 1.48s WALL ( 12 calls) mix_rho : 0.07s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.30s WALL ( 644 calls) cegterg : 60.53s CPU 61.23s WALL ( 308 calls) Called by sum_band: sum_band:bec : 1.04s CPU 1.03s WALL ( 308 calls) addusdens : 0.77s CPU 1.09s WALL ( 11 calls) Called by *egterg: h_psi : 38.11s CPU 38.66s WALL ( 1232 calls) s_psi : 2.65s CPU 2.65s WALL ( 1232 calls) g_psi : 0.12s CPU 0.12s WALL ( 896 calls) cdiaghg : 12.91s CPU 13.03s WALL ( 1204 calls) cegterg:over : 3.00s CPU 2.96s WALL ( 896 calls) cegterg:upda : 2.27s CPU 2.34s WALL ( 896 calls) cegterg:last : 0.89s CPU 0.88s WALL ( 308 calls) cdiaghg:chol : 0.85s CPU 0.77s WALL ( 1204 calls) cdiaghg:inve : 0.53s CPU 0.53s WALL ( 1204 calls) cdiaghg:para : 0.81s CPU 0.94s WALL ( 2408 calls) Called by h_psi: h_psi:vloc : 31.98s CPU 32.37s WALL ( 1232 calls) h_psi:vnl : 5.92s CPU 6.07s WALL ( 1232 calls) add_vuspsi : 2.92s CPU 2.97s WALL ( 1232 calls) General routines calbec : 4.08s CPU 4.19s WALL ( 1540 calls) fft : 0.18s CPU 0.19s WALL ( 356 calls) ffts : 0.03s CPU 0.02s WALL ( 92 calls) fftw : 34.74s CPU 35.31s WALL ( 325308 calls) interpolate : 0.06s CPU 0.07s WALL ( 92 calls) Parallel routines fft_scatter : 12.86s CPU 13.56s WALL ( 325756 calls) PWSCF : 1m21.40s CPU 1m27.95s WALL This run was terminated on: 16:11:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=