Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:59:24 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 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 80 23 6 9390 1499 230 Max 81 24 7 9397 1538 249 Sum 2881 853 247 338129 54861 8623 bravais-lattice index = 14 lattice parameter (alat) = 6.7482 a.u. unit-cell volume = 1219.3100 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.748212 celldm(2)= 1.227387 celldm(3)= 3.232708 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.227387 0.000000 ) a(3) = ( 0.000000 0.000000 3.232708 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.814739 -0.000000 ) b(3) = ( 0.000000 0.000000 0.309338 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 O 6.00 15.99940 O( 1.00) V 13.00 50.94150 V( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.6163540 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6163540 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6163540 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.6163540 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.1031127), wk = 0.0222222 k( 3) = ( 0.0000000 0.1629478 -0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.1629478 0.1031127), wk = 0.0444444 k( 5) = ( 0.0000000 0.3258955 -0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.3258955 0.1031127), wk = 0.0444444 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 -0.0000000 0.1031127), wk = 0.0444444 k( 9) = ( 0.1666667 0.1629478 -0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.1629478 0.1031127), wk = 0.0888889 k( 11) = ( 0.1666667 0.3258955 -0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.3258955 0.1031127), wk = 0.0888889 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 -0.0000000 0.1031127), wk = 0.0444444 k( 15) = ( 0.3333333 0.1629478 -0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.1629478 0.1031127), wk = 0.0888889 k( 17) = ( 0.3333333 0.3258955 -0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.3258955 0.1031127), wk = 0.0888889 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.1031127), wk = 0.0222222 k( 21) = ( -0.5000000 0.1629478 0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.1629478 0.1031127), wk = 0.0444444 k( 23) = ( -0.5000000 0.3258955 0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.3258955 0.1031127), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0222222 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0444444 k( 7) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0444444 k( 9) = ( 0.1666667 0.2000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.2000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.1666667 0.4000000 0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.4000000 0.3333333), wk = 0.0888889 k( 13) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0444444 k( 15) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0888889 k( 17) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0888889 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0222222 k( 21) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0444444 k( 23) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0444444 Dense grid: 338129 G-vectors FFT dimensions: ( 60, 72, 180) Smooth grid: 54861 G-vectors FFT dimensions: ( 30, 40, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.82 Mb ( 400, 134) NL pseudopotentials 0.84 Mb ( 200, 276) Each V/rho on FFT grid 0.33 Mb ( 21600) Each G-vector array 0.07 Mb ( 9394) G-vector shells 0.04 Mb ( 4691) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.27 Mb ( 400, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.13 Mb ( 276, 2, 134) Arrays for rho mixing 2.64 Mb ( 21600, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 111.99635, renormalised to 112.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 55.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 13.9 secs total energy = -895.42249062 Ry Harris-Foulkes estimate = -907.42671458 Ry estimated scf accuracy < 14.46464856 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 32.3 secs total energy = -893.30166550 Ry Harris-Foulkes estimate = -950.94518178 Ry estimated scf accuracy < 245.64973827 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 53.9 secs total energy = -905.34852805 Ry Harris-Foulkes estimate = -906.30874955 Ry estimated scf accuracy < 5.21912644 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-03, avg # of iterations = 3.1 total cpu time spent up to now is 63.1 secs total energy = -905.55738765 Ry Harris-Foulkes estimate = -905.68277506 Ry estimated scf accuracy < 0.55825621 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-04, avg # of iterations = 5.8 total cpu time spent up to now is 80.2 secs total energy = -905.81108129 Ry Harris-Foulkes estimate = -905.83899453 Ry estimated scf accuracy < 0.13979354 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 1.3 total cpu time spent up to now is 88.2 secs total energy = -905.79072403 Ry Harris-Foulkes estimate = -905.81696190 Ry estimated scf accuracy < 0.05746193 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-05, avg # of iterations = 4.4 total cpu time spent up to now is 104.6 secs total energy = -905.80125133 Ry Harris-Foulkes estimate = -905.82169559 Ry estimated scf accuracy < 0.11475436 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-05, avg # of iterations = 1.0 total cpu time spent up to now is 112.4 secs total energy = -905.80229024 Ry Harris-Foulkes estimate = -905.80938684 Ry estimated scf accuracy < 0.01699887 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-05, avg # of iterations = 5.3 total cpu time spent up to now is 129.0 secs total energy = -905.80760289 Ry Harris-Foulkes estimate = -905.81939503 Ry estimated scf accuracy < 0.12549013 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-05, avg # of iterations = 1.0 total cpu time spent up to now is 136.9 secs total energy = -905.80933834 Ry Harris-Foulkes estimate = -905.81120220 Ry estimated scf accuracy < 0.01107539 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-06, avg # of iterations = 6.3 total cpu time spent up to now is 152.1 secs total energy = -905.81182700 Ry Harris-Foulkes estimate = -905.81190708 Ry estimated scf accuracy < 0.00224391 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-06, avg # of iterations = 2.0 total cpu time spent up to now is 160.7 secs total energy = -905.81184128 Ry Harris-Foulkes estimate = -905.81189627 Ry estimated scf accuracy < 0.00073431 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 6.56E-07, avg # of iterations = 3.7 total cpu time spent up to now is 170.6 secs total energy = -905.81185648 Ry Harris-Foulkes estimate = -905.81188239 Ry estimated scf accuracy < 0.00021177 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-07, avg # of iterations = 5.6 total cpu time spent up to now is 183.0 secs total energy = -905.81188546 Ry Harris-Foulkes estimate = -905.81188711 Ry estimated scf accuracy < 0.00001299 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-08, avg # of iterations = 5.4 total cpu time spent up to now is 201.3 secs total energy = -905.81189786 Ry Harris-Foulkes estimate = -905.81189825 Ry estimated scf accuracy < 0.00001234 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 1.0 total cpu time spent up to now is 209.1 secs total energy = -905.81189789 Ry Harris-Foulkes estimate = -905.81189788 Ry estimated scf accuracy < 0.00001368 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 1.0 total cpu time spent up to now is 217.0 secs total energy = -905.81189818 Ry Harris-Foulkes estimate = -905.81189799 Ry estimated scf accuracy < 0.00001449 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 5.0 total cpu time spent up to now is 228.7 secs total energy = -905.81189446 Ry Harris-Foulkes estimate = -905.81190055 Ry estimated scf accuracy < 0.00002862 Ry iteration # 19 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 3.1 total cpu time spent up to now is 238.1 secs total energy = -905.81189525 Ry Harris-Foulkes estimate = -905.81189621 Ry estimated scf accuracy < 0.00000256 Ry iteration # 20 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-09, avg # of iterations = 5.0 total cpu time spent up to now is 255.0 secs total energy = -905.81189686 Ry Harris-Foulkes estimate = -905.81189791 Ry estimated scf accuracy < 0.00000788 Ry iteration # 21 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-09, avg # of iterations = 1.0 total cpu time spent up to now is 262.8 secs total energy = -905.81189606 Ry Harris-Foulkes estimate = -905.81189698 Ry estimated scf accuracy < 0.00000369 Ry iteration # 22 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-09, avg # of iterations = 4.3 total cpu time spent up to now is 275.6 secs total energy = -905.81189697 Ry Harris-Foulkes estimate = -905.81189705 Ry estimated scf accuracy < 0.00000109 Ry iteration # 23 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-10, avg # of iterations = 1.1 total cpu time spent up to now is 283.5 secs total energy = -905.81189683 Ry Harris-Foulkes estimate = -905.81189698 Ry estimated scf accuracy < 0.00000065 Ry iteration # 24 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-10, avg # of iterations = 5.0 total cpu time spent up to now is 295.5 secs total energy = -905.81189693 Ry Harris-Foulkes estimate = -905.81189694 Ry estimated scf accuracy < 0.00000008 Ry iteration # 25 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-11, avg # of iterations = 3.1 total cpu time spent up to now is 305.2 secs total energy = -905.81189693 Ry Harris-Foulkes estimate = -905.81189694 Ry estimated scf accuracy < 0.00000003 Ry iteration # 26 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-11, avg # of iterations = 4.7 total cpu time spent up to now is 317.1 secs total energy = -905.81189693 Ry Harris-Foulkes estimate = -905.81189694 Ry estimated scf accuracy < 0.00000001 Ry iteration # 27 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-11, avg # of iterations = 4.5 total cpu time spent up to now is 328.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6881 PWs) bands (ev): -59.8232 -59.8232 -59.8212 -59.8212 -59.8101 -59.8101 -59.8082 -59.8082 -34.2392 -34.2392 -34.2142 -34.2142 -34.1841 -34.1841 -34.1604 -34.1604 -33.4661 -33.4661 -33.4411 -33.4411 -33.4053 -33.4053 -33.3771 -33.3771 -33.2512 -33.2512 -33.2482 -33.2482 -33.2278 -33.2278 -33.2263 -33.2263 -14.1601 -14.1601 -14.0638 -14.0638 -13.1278 -13.1278 -13.1098 -13.1098 -12.6395 -12.6395 -12.5271 -12.5271 -9.8660 -9.8660 -9.8222 -9.8222 -9.5680 -9.5680 -9.5256 -9.5256 -0.7224 -0.7224 -0.6621 -0.6621 -0.6521 -0.6521 -0.5774 -0.5774 -0.4563 -0.4563 -0.2853 -0.2853 0.1450 0.1450 0.3519 0.3519 0.8198 0.8198 1.2644 1.2644 1.6455 1.6455 1.7252 1.7252 1.7344 1.7344 2.0201 2.0201 2.0948 2.0948 2.2715 2.2715 2.3404 2.3404 2.4807 2.4807 4.1307 4.1307 4.3978 4.3978 4.4165 4.4165 4.4459 4.4459 4.8646 4.8646 4.9199 4.9199 5.0216 5.0216 5.4226 5.4226 5.6758 5.6758 5.7682 5.7682 5.7983 5.7983 5.8638 5.8638 5.9705 5.9705 6.0078 6.0078 6.2624 6.2624 6.7173 6.7173 6.7318 6.7318 6.8724 6.8724 6.9098 6.9098 6.9390 6.9390 7.2812 7.2812 7.4266 7.4266 7.6868 7.6869 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 0.9974 0.9974 0.1284 0.1284 0.0094 0.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1031 ( 6860 PWs) bands (ev): -59.8228 -59.8228 -59.8218 -59.8218 -59.8096 -59.8096 -59.8086 -59.8086 -34.2346 -34.2346 -34.2229 -34.2229 -34.1757 -34.1757 -34.1647 -34.1647 -33.4615 -33.4615 -33.4499 -33.4499 -33.3958 -33.3958 -33.3825 -33.3825 -33.2504 -33.2504 -33.2490 -33.2490 -33.2274 -33.2274 -33.2267 -33.2267 -14.1374 -14.1374 -14.0894 -14.0894 -13.1227 -13.1227 -13.1138 -13.1138 -12.6105 -12.6105 -12.5544 -12.5544 -9.8562 -9.8562 -9.8344 -9.8344 -9.5561 -9.5561 -9.5351 -9.5351 -0.7103 -0.7103 -0.6597 -0.6597 -0.6564 -0.6564 -0.6526 -0.6526 -0.3648 -0.3648 -0.2976 -0.2976 0.1833 0.1833 0.2873 0.2873 0.9087 0.9087 1.1207 1.1207 1.6640 1.6640 1.7058 1.7058 1.8635 1.8635 2.0419 2.0419 2.0793 2.0793 2.1126 2.1126 2.4213 2.4213 2.5045 2.5045 4.1623 4.1623 4.2914 4.2914 4.4105 4.4105 4.4331 4.4331 4.8799 4.8799 4.9075 4.9075 5.1790 5.1790 5.3779 5.3779 5.7426 5.7426 5.7743 5.7743 5.7898 5.7898 5.8073 5.8073 5.9116 5.9116 5.9430 5.9430 6.3928 6.3928 6.5826 6.5826 6.8088 6.8088 6.9166 6.9166 6.9291 6.9291 6.9790 6.9790 7.1899 7.1899 7.3458 7.3458 7.7111 7.7111 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 0.9179 0.9179 0.5278 0.5278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1629-0.0000 ( 6852 PWs) bands (ev): -59.8232 -59.8232 -59.8212 -59.8212 -59.8101 -59.8101 -59.8081 -59.8081 -34.2392 -34.2392 -34.2142 -34.2142 -34.1842 -34.1842 -34.1605 -34.1605 -33.4661 -33.4661 -33.4410 -33.4410 -33.4054 -33.4054 -33.3772 -33.3772 -33.2513 -33.2513 -33.2484 -33.2484 -33.2281 -33.2281 -33.2267 -33.2267 -14.1122 -14.1122 -14.0158 -14.0158 -13.0732 -13.0732 -13.0574 -13.0574 -12.6373 -12.6373 -12.5244 -12.5244 -10.0033 -10.0033 -9.9572 -9.9572 -9.6978 -9.6978 -9.6513 -9.6513 -0.6623 -0.6623 -0.6601 -0.6601 -0.6513 -0.6513 -0.5770 -0.5770 -0.3333 -0.3333 0.1439 0.1439 0.2476 0.2476 0.5150 0.5150 1.1042 1.1042 1.5684 1.5684 1.6194 1.6194 1.6425 1.6425 1.7056 1.7056 2.0231 2.0231 2.0986 2.0986 2.1536 2.1536 2.4635 2.4635 2.4996 2.4996 4.1443 4.1443 4.3561 4.3561 4.4042 4.4042 4.4139 4.4139 4.8331 4.8331 4.8354 4.8354 5.0550 5.0550 5.3553 5.3553 5.5384 5.5384 5.8089 5.8089 5.8094 5.8094 5.8363 5.8363 5.9114 5.9114 5.9347 5.9347 6.2806 6.2806 6.4950 6.4950 6.7042 6.7042 6.7834 6.7834 6.9082 6.9082 7.0396 7.0396 7.1505 7.1505 7.3338 7.3338 7.4856 7.4856 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 0.9996 0.9996 0.9195 0.9195 0.6719 0.6719 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1629 0.1031 ( 6860 PWs) bands (ev): -59.8228 -59.8228 -59.8217 -59.8217 -59.8096 -59.8096 -59.8086 -59.8086 -34.2346 -34.2346 -34.2229 -34.2229 -34.1758 -34.1758 -34.1648 -34.1648 -33.4615 -33.4615 -33.4498 -33.4498 -33.3959 -33.3959 -33.3826 -33.3826 -33.2506 -33.2506 -33.2491 -33.2491 -33.2278 -33.2278 -33.2270 -33.2270 -14.0895 -14.0895 -14.0414 -14.0414 -13.0687 -13.0687 -13.0609 -13.0609 -12.6081 -12.6081 -12.5517 -12.5517 -9.9930 -9.9930 -9.9701 -9.9701 -9.6848 -9.6848 -9.6617 -9.6617 -0.6595 -0.6595 -0.6567 -0.6567 -0.6535 -0.6535 -0.6229 -0.6229 -0.2141 -0.2141 -0.0066 -0.0066 0.3569 0.3569 0.4672 0.4672 1.1848 1.1848 1.3823 1.3823 1.6391 1.6391 1.6807 1.6807 1.8210 1.8210 2.0406 2.0406 2.0565 2.0565 2.0829 2.0829 2.4704 2.4704 2.5377 2.5377 4.1795 4.1795 4.2824 4.2824 4.4065 4.4065 4.4115 4.4115 4.8331 4.8331 4.8343 4.8343 5.1550 5.1550 5.3088 5.3088 5.6010 5.6010 5.7372 5.7372 5.7948 5.7948 5.8489 5.8489 5.8621 5.8621 5.9091 5.9091 6.3589 6.3589 6.5178 6.5178 6.6291 6.6291 6.8705 6.8705 6.9405 6.9405 7.0059 7.0059 7.0947 7.0947 7.2690 7.2690 7.5257 7.5257 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 0.9991 0.9991 0.9977 0.9977 0.9309 0.9309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3259-0.0000 ( 6868 PWs) bands (ev): -59.8232 -59.8232 -59.8212 -59.8212 -59.8101 -59.8101 -59.8081 -59.8081 -34.2392 -34.2392 -34.2141 -34.2141 -34.1844 -34.1844 -34.1608 -34.1608 -33.4660 -33.4660 -33.4409 -33.4409 -33.4056 -33.4056 -33.3774 -33.3774 -33.2515 -33.2515 -33.2486 -33.2486 -33.2288 -33.2288 -33.2273 -33.2273 -14.0299 -14.0299 -13.9331 -13.9331 -12.9777 -12.9777 -12.9659 -12.9659 -12.6339 -12.6339 -12.5196 -12.5196 -10.2227 -10.2227 -10.1734 -10.1734 -9.9104 -9.9104 -9.8569 -9.8569 -0.6620 -0.6620 -0.6507 -0.6507 -0.5588 -0.5588 -0.5243 -0.5243 -0.2531 -0.2531 0.2930 0.2930 0.8655 0.8655 1.0946 1.0946 1.4409 1.4409 1.5810 1.5810 1.6646 1.6646 1.6750 1.6750 2.0292 2.0292 2.1039 2.1039 2.1545 2.1545 2.2010 2.2010 2.5467 2.5467 2.5499 2.5499 4.3068 4.3068 4.3542 4.3542 4.3751 4.3751 4.4108 4.4108 4.7156 4.7156 4.7872 4.7872 4.8324 4.8324 4.8836 4.8836 5.1238 5.1238 5.2693 5.2693 5.4980 5.4980 5.7954 5.7954 6.0045 6.0045 6.0624 6.0624 6.2760 6.2760 6.4506 6.4506 6.6536 6.6536 6.7184 6.7184 6.9577 6.9577 7.0077 7.0077 7.1499 7.1499 7.2193 7.2193 7.3145 7.3145 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 0.0120 0.0120 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3259 0.1031 ( 6868 PWs) bands (ev): -59.8227 -59.8227 -59.8217 -59.8217 -59.8096 -59.8096 -59.8086 -59.8086 -34.2345 -34.2345 -34.2229 -34.2229 -34.1760 -34.1760 -34.1651 -34.1651 -33.4614 -33.4614 -33.4498 -33.4498 -33.3960 -33.3960 -33.3827 -33.3827 -33.2508 -33.2508 -33.2493 -33.2493 -33.2284 -33.2284 -33.2276 -33.2276 -14.0072 -14.0072 -13.9589 -13.9589 -12.9743 -12.9743 -12.9685 -12.9685 -12.6042 -12.6042 -12.5471 -12.5471 -10.2119 -10.2119 -10.1875 -10.1875 -9.8953 -9.8953 -9.8688 -9.8688 -0.6592 -0.6592 -0.6535 -0.6535 -0.5659 -0.5659 -0.5559 -0.5559 -0.1176 -0.1176 0.1378 0.1378 0.9538 0.9538 1.0570 1.0570 1.5193 1.5193 1.5994 1.5994 1.6383 1.6383 1.6459 1.6459 2.0510 2.0510 2.0878 2.0878 2.1184 2.1184 2.1380 2.1380 2.5585 2.5585 2.6002 2.6002 4.3224 4.3224 4.3465 4.3465 4.3828 4.3828 4.4008 4.4008 4.7340 4.7340 4.7699 4.7699 4.8506 4.8506 4.8805 4.8805 5.1435 5.1435 5.2094 5.2094 5.5724 5.5724 5.7126 5.7126 6.0188 6.0188 6.0477 6.0477 6.3443 6.3443 6.4810 6.4810 6.5361 6.5361 6.6566 6.6566 7.0031 7.0031 7.0822 7.0822 7.1050 7.1050 7.2010 7.2010 7.3393 7.3393 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 0.0042 0.0042 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 6845 PWs) bands (ev): -59.8218 -59.8218 -59.8198 -59.8198 -59.8105 -59.8105 -59.8085 -59.8085 -34.2394 -34.2394 -34.2149 -34.2149 -34.1915 -34.1915 -34.1681 -34.1681 -33.4688 -33.4688 -33.4440 -33.4440 -33.4156 -33.4156 -33.3882 -33.3882 -33.2531 -33.2531 -33.2500 -33.2500 -33.2329 -33.2329 -33.2317 -33.2317 -13.9958 -13.9958 -13.9005 -13.9005 -13.0602 -13.0602 -13.0485 -13.0485 -12.6324 -12.6324 -12.5176 -12.5176 -9.8338 -9.8338 -9.7895 -9.7895 -9.5736 -9.5736 -9.5311 -9.5311 -1.0471 -1.0471 -1.0365 -1.0365 -0.6222 -0.6222 -0.4778 -0.4778 -0.2349 -0.2349 -0.0906 -0.0906 0.1617 0.1617 0.3926 0.3926 0.4426 0.4426 0.7833 0.7833 1.3790 1.3790 1.4980 1.4980 1.7767 1.7767 1.9113 1.9113 1.9381 1.9381 2.5115 2.5115 2.5336 2.5336 2.8539 2.8539 4.1188 4.1188 4.1779 4.1779 4.1907 4.1907 4.2093 4.2093 4.5288 4.5288 4.8720 4.8720 5.2516 5.2516 5.5649 5.5649 5.6476 5.6476 5.8594 5.8594 5.8713 5.8713 5.9904 5.9904 6.0036 6.0036 6.0126 6.0126 6.3628 6.3628 6.6452 6.6452 6.6600 6.6600 6.8453 6.8453 6.8981 6.8981 7.0052 7.0052 7.1555 7.1555 7.3399 7.3399 7.4556 7.4556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.9954 0.9954 0.0331 0.0331 0.0128 0.0128 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1031 ( 6848 PWs) bands (ev): -59.8214 -59.8214 -59.8204 -59.8204 -59.8099 -59.8099 -59.8089 -59.8089 -34.2351 -34.2351 -34.2238 -34.2238 -34.1829 -34.1829 -34.1722 -34.1722 -33.4645 -33.4645 -33.4530 -33.4530 -33.4060 -33.4060 -33.3931 -33.3931 -33.2525 -33.2525 -33.2506 -33.2506 -33.2326 -33.2326 -33.2320 -33.2320 -13.9734 -13.9734 -13.9259 -13.9259 -13.0571 -13.0571 -13.0513 -13.0513 -12.6023 -12.6023 -12.5450 -12.5450 -9.8240 -9.8240 -9.8021 -9.8021 -9.5614 -9.5614 -9.5404 -9.5404 -1.0496 -1.0496 -1.0443 -1.0443 -0.5953 -0.5953 -0.5298 -0.5298 -0.1665 -0.1665 -0.1038 -0.1038 0.2008 0.2008 0.3175 0.3175 0.5151 0.5151 0.6809 0.6809 1.4624 1.4624 1.5091 1.5091 1.7165 1.7165 1.8209 1.8209 2.1127 2.1127 2.3945 2.3945 2.6327 2.6327 2.7897 2.7897 4.0840 4.0840 4.0994 4.0994 4.2434 4.2434 4.2532 4.2532 4.5960 4.5960 4.7556 4.7556 5.3839 5.3839 5.5346 5.5346 5.7066 5.7066 5.8208 5.8208 5.8996 5.8996 5.9536 5.9536 5.9675 5.9675 5.9867 5.9867 6.4109 6.4109 6.5577 6.5577 6.7557 6.7557 6.8560 6.8560 6.8839 6.8839 6.9799 6.9799 7.1994 7.1994 7.3159 7.3159 7.4419 7.4419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9645 0.9645 0.3379 0.3379 0.1556 0.1556 0.0430 0.0430 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1629-0.0000 ( 6870 PWs) bands (ev): -59.8218 -59.8218 -59.8198 -59.8198 -59.8105 -59.8105 -59.8085 -59.8085 -34.2394 -34.2394 -34.2149 -34.2149 -34.1916 -34.1916 -34.1683 -34.1683 -33.4688 -33.4688 -33.4439 -33.4439 -33.4157 -33.4157 -33.3882 -33.3882 -33.2532 -33.2532 -33.2502 -33.2502 -33.2333 -33.2333 -33.2320 -33.2320 -13.9489 -13.9489 -13.8530 -13.8530 -13.0074 -13.0074 -12.9974 -12.9974 -12.6300 -12.6300 -12.5145 -12.5145 -9.9682 -9.9682 -9.9224 -9.9224 -9.7022 -9.7022 -9.6562 -9.6562 -1.0049 -1.0049 -0.9980 -0.9980 -0.5588 -0.5588 -0.4899 -0.4899 -0.1848 -0.1848 0.2936 0.2936 0.3041 0.3041 0.5585 0.5585 0.6866 0.6866 0.9718 0.9718 1.3536 1.3536 1.5623 1.5623 1.8241 1.8241 1.9105 1.9105 1.9692 1.9692 2.5291 2.5291 2.5353 2.5353 2.8885 2.8885 4.0798 4.0798 4.1544 4.1544 4.2183 4.2183 4.2412 4.2412 4.6079 4.6079 4.8493 4.8493 5.1754 5.1754 5.3674 5.3674 5.4806 5.4806 5.6328 5.6328 5.7949 5.7949 5.8408 5.8408 5.9656 5.9656 6.1201 6.1201 6.4318 6.4318 6.4612 6.4612 6.6275 6.6275 6.8538 6.8538 6.8876 6.8876 6.9864 6.9864 7.0285 7.0285 7.2240 7.2240 7.4143 7.4143 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 0.9995 0.9995 0.1746 0.1746 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1629 0.1031 ( 6846 PWs) bands (ev): -59.8213 -59.8213 -59.8203 -59.8203 -59.8099 -59.8099 -59.8089 -59.8089 -34.2350 -34.2350 -34.2238 -34.2238 -34.1830 -34.1830 -34.1723 -34.1723 -33.4644 -33.4644 -33.4530 -33.4530 -33.4061 -33.4061 -33.3932 -33.3932 -33.2526 -33.2526 -33.2507 -33.2507 -33.2330 -33.2330 -33.2323 -33.2323 -13.9264 -13.9264 -13.8786 -13.8786 -13.0048 -13.0048 -12.9998 -12.9998 -12.5996 -12.5996 -12.5419 -12.5419 -9.9582 -9.9582 -9.9355 -9.9355 -9.6890 -9.6890 -9.6663 -9.6663 -1.0081 -1.0081 -1.0042 -1.0042 -0.5464 -0.5464 -0.5148 -0.5148 -0.0841 -0.0841 0.1168 0.1168 0.4260 0.4260 0.5164 0.5164 0.7467 0.7467 0.8823 0.8823 1.4442 1.4442 1.5503 1.5503 1.7806 1.7806 1.8389 1.8389 2.1292 2.1292 2.3970 2.3970 2.6494 2.6494 2.8132 2.8132 4.0962 4.0962 4.1618 4.1618 4.1936 4.1936 4.2372 4.2372 4.6564 4.6564 4.7689 4.7689 5.2599 5.2599 5.3540 5.3540 5.5443 5.5443 5.6127 5.6127 5.7246 5.7246 5.7954 5.7954 6.0641 6.0641 6.1333 6.1333 6.3574 6.3574 6.4610 6.4610 6.6219 6.6219 6.8480 6.8480 6.9356 6.9356 6.9782 6.9782 7.0549 7.0549 7.1868 7.1868 7.3870 7.3870 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3259-0.0000 ( 6852 PWs) bands (ev): -59.8217 -59.8217 -59.8197 -59.8197 -59.8105 -59.8105 -59.8085 -59.8085 -34.2394 -34.2394 -34.2149 -34.2149 -34.1918 -34.1918 -34.1685 -34.1685 -33.4687 -33.4687 -33.4439 -33.4439 -33.4158 -33.4158 -33.3883 -33.3883 -33.2535 -33.2535 -33.2504 -33.2504 -33.2339 -33.2339 -33.2326 -33.2326 -13.8682 -13.8682 -13.7712 -13.7712 -12.9152 -12.9152 -12.9081 -12.9081 -12.6256 -12.6256 -12.5090 -12.5090 -10.1836 -10.1836 -10.1352 -10.1352 -9.9125 -9.9125 -9.8605 -9.8605 -0.9601 -0.9601 -0.9590 -0.9590 -0.4638 -0.4638 -0.4498 -0.4498 -0.1588 -0.1588 0.3488 0.3488 0.9518 0.9518 1.0318 1.0318 1.1113 1.1113 1.2282 1.2282 1.3119 1.3119 1.6918 1.6918 1.7618 1.7618 2.0749 2.0749 2.3604 2.3604 2.6165 2.6165 2.6809 2.6809 2.8922 2.8922 4.1274 4.1274 4.1493 4.1493 4.2460 4.2460 4.3329 4.3329 4.5747 4.5747 4.6258 4.6258 4.8858 4.8858 4.9145 4.9145 4.9857 4.9857 5.1886 5.1886 5.4631 5.4631 5.7836 5.7836 6.0279 6.0279 6.1490 6.1490 6.2454 6.2454 6.5451 6.5451 6.6238 6.6238 6.6783 6.6783 6.8970 6.8970 6.9405 6.9405 7.0056 7.0056 7.0171 7.0171 7.2996 7.2996 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 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3259 0.1031 ( 6867 PWs) bands (ev): -59.8213 -59.8213 -59.8203 -59.8203 -59.8099 -59.8099 -59.8089 -59.8089 -34.2350 -34.2350 -34.2237 -34.2237 -34.1832 -34.1832 -34.1725 -34.1725 -33.4643 -33.4643 -33.4529 -33.4529 -33.4062 -33.4062 -33.3933 -33.3933 -33.2529 -33.2529 -33.2510 -33.2510 -33.2335 -33.2335 -33.2329 -33.2329 -13.8456 -13.8456 -13.7972 -13.7972 -12.9134 -12.9134 -12.9099 -12.9099 -12.5947 -12.5947 -12.5366 -12.5366 -10.1731 -10.1731 -10.1492 -10.1492 -9.8976 -9.8976 -9.8719 -9.8719 -0.9640 -0.9640 -0.9629 -0.9629 -0.4672 -0.4672 -0.4627 -0.4627 -0.0394 -0.0394 0.2036 0.2036 0.9946 0.9946 1.0614 1.0614 1.0837 1.0837 1.1646 1.1646 1.4367 1.4367 1.6171 1.6171 1.8461 1.8461 1.9913 1.9913 2.4496 2.4496 2.5882 2.5882 2.6892 2.6892 2.8204 2.8204 4.1385 4.1385 4.1495 4.1495 4.2697 4.2697 4.3134 4.3134 4.5835 4.5835 4.6092 4.6092 4.8867 4.8867 4.9103 4.9103 5.0315 5.0315 5.1314 5.1314 5.5407 5.5407 5.7055 5.7055 6.0954 6.0954 6.1665 6.1665 6.3367 6.3367 6.4378 6.4378 6.5048 6.5048 6.6721 6.6721 6.8807 6.8807 6.9691 6.9691 7.0023 7.0023 7.0358 7.0358 7.3195 7.3195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6829 PWs) bands (ev): -59.8183 -59.8183 -59.8163 -59.8163 -59.8118 -59.8118 -59.8098 -59.8098 -34.2374 -34.2374 -34.2141 -34.2141 -34.2094 -34.2094 -34.1868 -34.1868 -33.4715 -33.4715 -33.4478 -33.4478 -33.4391 -33.4391 -33.4141 -33.4141 -33.2548 -33.2548 -33.2518 -33.2518 -33.2433 -33.2433 -33.2418 -33.2418 -13.5969 -13.5969 -13.5079 -13.5079 -13.0041 -13.0041 -12.9835 -12.9835 -12.5937 -12.5937 -12.5051 -12.5051 -9.7539 -9.7539 -9.7091 -9.7091 -9.6012 -9.6012 -9.5580 -9.5580 -1.2593 -1.2593 -1.2187 -1.2187 -0.4143 -0.4143 -0.4006 -0.4006 -0.1836 -0.1836 -0.0681 -0.0681 -0.0164 -0.0164 -0.0037 -0.0037 0.2050 0.2050 0.7865 0.7865 0.9171 0.9171 1.0229 1.0229 1.1726 1.1726 1.7169 1.7169 1.8531 1.8531 2.2322 2.2322 2.6885 2.6885 3.1282 3.1282 3.7231 3.7231 3.7446 3.7446 3.7654 3.7654 3.8355 3.8355 4.6569 4.6569 5.0376 5.0376 5.3918 5.3918 5.5938 5.5938 5.6590 5.6590 5.7787 5.7787 5.9104 5.9104 6.2406 6.2406 6.2564 6.2564 6.3336 6.3336 6.4994 6.4994 6.6434 6.6434 6.7619 6.7619 6.8276 6.8276 6.8553 6.8553 6.9236 6.9236 7.0342 7.0342 7.2605 7.2605 7.2794 7.2794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9243 0.9243 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1031 ( 6833 PWs) bands (ev): -59.8179 -59.8179 -59.8169 -59.8169 -59.8111 -59.8111 -59.8102 -59.8102 -34.2340 -34.2340 -34.2245 -34.2245 -34.1992 -34.1992 -34.1899 -34.1899 -33.4680 -33.4680 -33.4580 -33.4580 -33.4287 -33.4287 -33.4178 -33.4178 -33.2545 -33.2545 -33.2521 -33.2521 -33.2432 -33.2432 -33.2420 -33.2420 -13.5763 -13.5763 -13.5320 -13.5320 -12.9985 -12.9985 -12.9883 -12.9883 -12.5702 -12.5702 -12.5259 -12.5259 -9.7448 -9.7448 -9.7231 -9.7231 -9.5876 -9.5876 -9.5667 -9.5667 -1.2548 -1.2548 -1.2351 -1.2351 -0.3784 -0.3784 -0.3636 -0.3636 -0.2566 -0.2566 -0.1783 -0.1783 0.0210 0.0210 0.0348 0.0348 0.3404 0.3404 0.6272 0.6272 1.0497 1.0497 1.0714 1.0714 1.1489 1.1489 1.4690 1.4690 2.0267 2.0267 2.2662 2.2662 2.7408 2.7408 2.9952 2.9952 3.6816 3.6816 3.7148 3.7148 3.8162 3.8162 3.8297 3.8297 4.7489 4.7489 4.9368 4.9368 5.4830 5.4830 5.6030 5.6030 5.6789 5.6789 5.7282 5.7282 6.0128 6.0128 6.1355 6.1355 6.3405 6.3405 6.3750 6.3750 6.5081 6.5081 6.5697 6.5697 6.6945 6.6945 6.8253 6.8253 6.8581 6.8581 6.8818 6.8818 7.0693 7.0693 7.1717 7.1717 7.4090 7.4090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0066 0.0066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1629-0.0000 ( 6832 PWs) bands (ev): -59.8183 -59.8183 -59.8163 -59.8163 -59.8118 -59.8118 -59.8098 -59.8098 -34.2374 -34.2374 -34.2141 -34.2141 -34.2095 -34.2095 -34.1868 -34.1868 -33.4715 -33.4715 -33.4478 -33.4478 -33.4391 -33.4391 -33.4141 -33.4141 -33.2550 -33.2550 -33.2520 -33.2520 -33.2436 -33.2436 -33.2421 -33.2421 -13.5529 -13.5529 -13.4620 -13.4620 -12.9587 -12.9587 -12.9359 -12.9359 -12.5878 -12.5878 -12.5005 -12.5005 -9.8811 -9.8811 -9.8357 -9.8357 -9.7260 -9.7260 -9.6809 -9.6809 -1.2450 -1.2450 -1.1957 -1.1957 -0.4189 -0.4189 -0.3355 -0.3355 -0.1404 -0.1404 0.0102 0.0102 0.0954 0.0954 0.4233 0.4233 0.4784 0.4784 0.8879 0.8879 0.9447 0.9447 1.3127 1.3127 1.4370 1.4370 1.6708 1.6708 1.8204 1.8204 2.2641 2.2641 2.6769 2.6769 3.1498 3.1498 3.7706 3.7706 3.7865 3.7865 3.8546 3.8546 3.8601 3.8601 4.6494 4.6494 4.9820 4.9820 5.2434 5.2434 5.4040 5.4040 5.4132 5.4132 5.4967 5.4967 5.8473 5.8473 5.8830 5.8830 6.1130 6.1130 6.2270 6.2270 6.3976 6.3976 6.5833 6.5833 6.6421 6.6421 6.7509 6.7509 6.8647 6.8647 6.8791 6.8791 6.9085 6.9085 7.1578 7.1578 7.3017 7.3017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9892 0.9892 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1629 0.1031 ( 6847 PWs) bands (ev): -59.8179 -59.8179 -59.8170 -59.8170 -59.8111 -59.8111 -59.8102 -59.8102 -34.2340 -34.2340 -34.2245 -34.2245 -34.1993 -34.1993 -34.1900 -34.1900 -33.4679 -33.4679 -33.4580 -33.4580 -33.4287 -33.4287 -33.4178 -33.4178 -33.2546 -33.2546 -33.2523 -33.2523 -33.2435 -33.2435 -33.2423 -33.2423 -13.5320 -13.5320 -13.4867 -13.4867 -12.9523 -12.9523 -12.9410 -12.9410 -12.5647 -12.5647 -12.5211 -12.5211 -9.8719 -9.8719 -9.8500 -9.8500 -9.7119 -9.7119 -9.6900 -9.6900 -1.2387 -1.2387 -1.2149 -1.2149 -0.3798 -0.3798 -0.3384 -0.3384 -0.1530 -0.1530 -0.0730 -0.0730 0.1994 0.1994 0.3521 0.3521 0.5767 0.5767 0.7581 0.7581 1.0981 1.0981 1.3248 1.3248 1.3816 1.3816 1.4939 1.4939 1.9990 1.9990 2.2533 2.2533 2.7477 2.7477 3.0055 3.0055 3.7625 3.7625 3.8066 3.8066 3.8374 3.8374 3.8600 3.8600 4.7154 4.7154 4.8800 4.8800 5.2993 5.2993 5.3822 5.3822 5.4632 5.4632 5.5061 5.5061 5.8491 5.8491 5.8944 5.8944 6.1840 6.1840 6.3046 6.3046 6.4200 6.4200 6.4434 6.4434 6.6173 6.6173 6.7499 6.7499 6.8123 6.8123 6.8565 6.8565 6.9649 6.9649 7.0455 7.0455 7.3748 7.3748 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 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1.3212 1.3212 1.6066 1.6066 1.8010 1.8010 1.9973 1.9973 2.1590 2.1590 2.3659 2.3659 2.7361 2.7361 3.1570 3.1570 3.8418 3.8418 3.8869 3.8869 3.9838 3.9838 4.0718 4.0718 4.3938 4.3938 4.5080 4.5080 4.6878 4.6878 4.7556 4.7556 5.0817 5.0817 5.2315 5.2315 5.3426 5.3426 5.6959 5.6959 5.9370 5.9370 6.0971 6.0971 6.1830 6.1830 6.3999 6.3999 6.4850 6.4850 6.6175 6.6175 6.7090 6.7090 6.8166 6.8166 6.9391 6.9391 7.0112 7.0112 7.1888 7.1888 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 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0.3858 0.3858 0.6078 0.6078 0.8981 0.8981 1.1558 1.1558 1.4336 1.4336 1.5583 1.5583 1.8834 1.8834 1.9763 1.9763 2.2099 2.2099 2.3335 2.3335 2.7974 2.7974 3.0219 3.0219 3.8562 3.8562 3.8833 3.8833 3.9937 3.9937 4.0399 4.0399 4.4190 4.4190 4.4778 4.4778 4.7082 4.7082 4.7423 4.7423 5.0959 5.0959 5.1636 5.1636 5.4606 5.4606 5.6276 5.6276 6.0768 6.0768 6.1747 6.1747 6.2564 6.2564 6.3400 6.3400 6.4363 6.4363 6.5643 6.5643 6.6292 6.6292 6.8122 6.8122 6.8862 6.8862 6.9482 6.9482 7.3576 7.3576 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 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-0.8183 -0.8183 -0.8183 -0.2333 -0.2333 -0.2333 -0.2333 0.2966 0.2966 0.2966 0.2966 0.4152 0.4152 0.4152 0.4152 0.4824 0.4824 0.4824 0.4824 1.4573 1.4573 1.4573 1.4573 1.7537 1.7537 1.7537 1.7537 2.9011 2.9011 2.9011 2.9011 3.5455 3.5455 3.5455 3.5455 3.5818 3.5818 3.5818 3.5818 5.0541 5.0541 5.0541 5.0541 5.3281 5.3281 5.3281 5.3281 5.9134 5.9134 5.9134 5.9134 6.0530 6.0530 6.0530 6.0530 6.5725 6.5725 6.5725 6.5725 6.6956 6.6956 6.6956 6.6956 6.8849 6.8849 6.8849 6.8849 6.9030 6.9030 6.9030 6.9030 7.0428 7.0428 7.0428 7.0428 7.4944 7.4944 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 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-9.6200 -9.6200 -0.9830 -0.9830 -0.9819 -0.9819 -0.8168 -0.8168 -0.8159 -0.8159 -0.2513 -0.2513 -0.2509 -0.2509 0.3100 0.3100 0.3121 0.3121 0.3598 0.3598 0.3657 0.3657 0.6981 0.6981 0.7050 0.7050 1.1123 1.1123 1.1157 1.1157 2.0127 2.0127 2.0134 2.0134 2.8144 2.8144 2.8147 2.8147 3.5250 3.5250 3.5264 3.5264 3.5819 3.5819 3.5831 3.5831 5.1047 5.1047 5.1058 5.1058 5.3129 5.3129 5.3156 5.3156 5.9024 5.9024 5.9048 5.9048 6.1594 6.1594 6.1597 6.1597 6.5078 6.5078 6.5245 6.5245 6.5966 6.5966 6.6183 6.6183 6.8843 6.8843 6.8867 6.8867 6.9013 6.9013 6.9036 6.9036 7.1392 7.1392 7.1444 7.1444 7.3947 7.3957 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 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-12.5200 -9.7872 -9.7872 -9.7872 -9.7872 -9.7423 -9.7423 -9.7423 -9.7423 -0.9560 -0.9560 -0.9560 -0.9560 -0.7960 -0.7960 -0.7960 -0.7960 -0.1781 -0.1781 -0.1781 -0.1781 0.3437 0.3437 0.3437 0.3437 0.7994 0.7994 0.7994 0.7994 0.8055 0.8055 0.8055 0.8055 1.5148 1.5148 1.5148 1.5148 1.7247 1.7247 1.7247 1.7247 2.9000 2.9000 2.9000 2.9000 3.6315 3.6315 3.6315 3.6315 3.6409 3.6409 3.6409 3.6409 4.9177 4.9177 4.9177 4.9177 5.2209 5.2209 5.2209 5.2209 5.7136 5.7136 5.7136 5.7136 5.7735 5.7735 5.7735 5.7735 6.2822 6.2822 6.2822 6.2822 6.4764 6.4764 6.4764 6.4764 6.8016 6.8016 6.8016 6.8016 6.8688 6.8688 6.8688 6.8688 6.9346 6.9346 6.9346 6.9346 7.4354 7.4354 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 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-13.0894 -13.0892 -13.0892 -12.5193 -12.5193 -12.5193 -12.5193 -9.7876 -9.7876 -9.7876 -9.7876 -9.7419 -9.7419 -9.7419 -9.7419 -0.9678 -0.9678 -0.9668 -0.9668 -0.7932 -0.7932 -0.7923 -0.7923 -0.1999 -0.1999 -0.1994 -0.1994 0.4488 0.4488 0.4510 0.4510 0.7144 0.7144 0.7150 0.7150 0.9161 0.9161 0.9222 0.9222 1.2144 1.2144 1.2192 1.2192 1.9839 1.9839 1.9851 1.9851 2.8159 2.8159 2.8164 2.8164 3.5990 3.5990 3.5999 3.5999 3.6585 3.6585 3.6593 3.6593 4.9742 4.9742 4.9751 4.9751 5.1541 5.1541 5.1552 5.1552 5.7553 5.7553 5.7685 5.7685 5.8013 5.8013 5.8144 5.8144 6.3292 6.3292 6.3455 6.3455 6.4589 6.4589 6.4875 6.4875 6.6447 6.6447 6.6505 6.6505 6.8240 6.8240 6.8277 6.8277 7.0713 7.0713 7.0746 7.0746 7.4419 7.4428 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3259 0.0000 ( 6826 PWs) bands (ev): -59.8145 -59.8145 -59.8145 -59.8145 -59.8125 -59.8125 -59.8125 -59.8125 -34.2278 -34.2278 -34.2278 -34.2278 -34.2050 -34.2050 -34.2050 -34.2050 -33.4632 -33.4632 -33.4632 -33.4632 -33.4372 -33.4372 -33.4372 -33.4372 -33.2525 -33.2525 -33.2525 -33.2525 -33.2497 -33.2497 -33.2497 -33.2497 -13.0832 -13.0832 -13.0832 -13.0832 -13.0058 -13.0058 -13.0058 -13.0058 -12.5062 -12.5062 -12.5062 -12.5062 -9.9857 -9.9857 -9.9857 -9.9857 -9.9394 -9.9394 -9.9394 -9.9394 -0.9160 -0.9160 -0.9160 -0.9160 -0.7504 -0.7504 -0.7504 -0.7504 -0.1364 -0.1364 -0.1364 -0.1364 0.3863 0.3863 0.3863 0.3863 1.2679 1.2679 1.2679 1.2679 1.4538 1.4538 1.4538 1.4538 1.8520 1.8520 1.8520 1.8520 1.8857 1.8857 1.8857 1.8857 2.9061 2.9061 2.9061 2.9061 3.7864 3.7864 3.7864 3.7864 3.8482 3.8482 3.8482 3.8482 4.4672 4.4672 4.4672 4.4672 4.5826 4.5826 4.5826 4.5826 5.2253 5.2253 5.2253 5.2253 5.5338 5.5338 5.5338 5.5338 5.9198 5.9198 5.9198 5.9198 6.1972 6.1972 6.1972 6.1972 6.4582 6.4582 6.4582 6.4582 6.8504 6.8504 6.8504 6.8504 6.9794 6.9794 6.9794 6.9794 7.3671 7.3671 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 0.8595 0.8595 0.8595 0.8595 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3259 0.1031 ( 6818 PWs) bands (ev): -59.8145 -59.8145 -59.8145 -59.8145 -59.8125 -59.8125 -59.8125 -59.8125 -34.2277 -34.2277 -34.2277 -34.2277 -34.2050 -34.2050 -34.2050 -34.2050 -33.4632 -33.4632 -33.4632 -33.4632 -33.4373 -33.4373 -33.4372 -33.4372 -33.2524 -33.2524 -33.2519 -33.2519 -33.2502 -33.2502 -33.2498 -33.2498 -13.0798 -13.0798 -13.0798 -13.0798 -13.0098 -13.0098 -13.0097 -13.0097 -12.5055 -12.5055 -12.5055 -12.5055 -9.9858 -9.9858 -9.9858 -9.9858 -9.9392 -9.9392 -9.9392 -9.9392 -0.9273 -0.9273 -0.9263 -0.9263 -0.7475 -0.7475 -0.7466 -0.7466 -0.1612 -0.1612 -0.1606 -0.1606 0.5408 0.5408 0.5420 0.5420 0.9707 0.9707 0.9737 0.9737 1.5910 1.5910 1.5935 1.5935 1.8400 1.8400 1.8405 1.8405 1.9932 1.9932 1.9956 1.9956 2.8285 2.8285 2.8294 2.8294 3.7847 3.7847 3.7855 3.7855 3.8350 3.8350 3.8360 3.8360 4.4940 4.4940 4.4946 4.4946 4.5550 4.5550 4.5560 4.5560 5.2203 5.2203 5.2213 5.2213 5.5317 5.5317 5.5346 5.5346 6.0389 6.0389 6.0604 6.0604 6.1818 6.1818 6.2096 6.2096 6.4312 6.4312 6.4362 6.4362 6.7092 6.7092 6.7190 6.7190 7.0810 7.0810 7.0823 7.0823 7.3678 7.3683 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 0.0010 0.0010 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.9445 ev ! total energy = -905.81189693 Ry Harris-Foulkes estimate = -905.81189694 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -521.09602795 Ry hartree contribution = 300.76556226 Ry xc contribution = -153.55317357 Ry ewald contribution = -531.92778261 Ry smearing contrib. (-TS) = -0.00047506 Ry convergence has been achieved in 27 iterations Writing output data file V2O5.save init_run : 3.76s CPU 3.95s WALL ( 1 calls) electrons : 315.05s CPU 323.05s WALL ( 1 calls) Called by init_run: wfcinit : 3.18s CPU 3.23s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 271.24s CPU 274.06s WALL ( 27 calls) sum_band : 38.70s CPU 41.49s WALL ( 27 calls) v_of_rho : 0.44s CPU 0.44s WALL ( 28 calls) v_h : 0.03s CPU 0.03s WALL ( 28 calls) v_xc : 0.41s CPU 0.40s WALL ( 28 calls) newd : 4.22s CPU 6.69s WALL ( 28 calls) mix_rho : 0.28s CPU 0.29s WALL ( 27 calls) Called by c_bands: init_us_2 : 0.62s CPU 0.61s WALL ( 1320 calls) cegterg : 263.24s CPU 265.80s WALL ( 648 calls) Called by sum_band: sum_band:bec : 4.07s CPU 4.09s WALL ( 648 calls) addusdens : 3.54s CPU 5.97s WALL ( 27 calls) Called by *egterg: h_psi : 129.00s CPU 130.43s WALL ( 2968 calls) s_psi : 13.57s CPU 13.66s WALL ( 2968 calls) g_psi : 0.38s CPU 0.34s WALL ( 2296 calls) cdiaghg : 85.48s CPU 86.60s WALL ( 2944 calls) cegterg:over : 12.80s CPU 12.60s WALL ( 2296 calls) cegterg:upda : 10.76s CPU 10.86s WALL ( 2296 calls) cegterg:last : 4.32s CPU 4.39s WALL ( 672 calls) cdiaghg:chol : 5.22s CPU 5.43s WALL ( 2944 calls) cdiaghg:inve : 4.10s CPU 4.20s WALL ( 2944 calls) cdiaghg:para : 7.66s CPU 7.49s WALL ( 5888 calls) Called by h_psi: h_psi:vloc : 99.46s CPU 100.71s WALL ( 2968 calls) h_psi:vnl : 29.02s CPU 29.17s WALL ( 2968 calls) add_vuspsi : 14.68s CPU 14.70s WALL ( 2968 calls) General routines calbec : 19.94s CPU 20.06s WALL ( 3616 calls) fft : 0.81s CPU 0.85s WALL ( 852 calls) ffts : 0.06s CPU 0.04s WALL ( 220 calls) fftw : 101.71s CPU 102.95s WALL ( 1061856 calls) interpolate : 0.28s CPU 0.28s WALL ( 220 calls) Parallel routines fft_scatter : 35.92s CPU 36.44s WALL ( 1062928 calls) PWSCF : 5m23.81s CPU 5m33.42s WALL This run was terminated on: 21: 4:58 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=