Program PWSCF v.5.4.0 starts on 28Mar2017 at 16:39:37 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 26 7 2637 1689 253 Max 36 27 8 2649 1709 265 Sum 2575 1917 543 190377 122213 18525 bravais-lattice index = 14 lattice parameter (alat) = 7.7422 a.u. unit-cell volume = 2995.1156 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 242.0000 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)= 7.742207 celldm(2)= 2.230168 celldm(3)= 3.087321 celldm(4)= 0.348401 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 2.230168 0.000000 ) a(3) = ( 0.000000 1.075625 2.893887 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.448397 -0.166664 ) b(3) = ( 0.000000 0.000000 0.345556 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 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 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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 Tl 13.00 204.38330 Tl( 1.00) Se 6.00 78.96000 Se( 1.00) Sb 5.00 121.76000 Sb( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 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 C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 20 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 0.1151853), wk = 0.0370370 k( 3) = ( 0.0000000 0.1494655 -0.0555546), wk = 0.0370370 k( 4) = ( 0.0000000 0.1494655 0.0596307), wk = 0.0370370 k( 5) = ( 0.0000000 0.1494655 -0.1707400), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 7) = ( 0.1666667 -0.0000000 0.1151853), wk = 0.0740741 k( 8) = ( 0.1666667 0.1494655 -0.0555546), wk = 0.0740741 k( 9) = ( 0.1666667 0.1494655 0.0596307), wk = 0.0740741 k( 10) = ( 0.1666667 0.1494655 -0.1707400), wk = 0.0740741 k( 11) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 -0.0000000 0.1151853), wk = 0.0740741 k( 13) = ( 0.3333333 0.1494655 -0.0555546), wk = 0.0740741 k( 14) = ( 0.3333333 0.1494655 0.0596307), wk = 0.0740741 k( 15) = ( 0.3333333 0.1494655 -0.1707400), wk = 0.0740741 k( 16) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 17) = ( -0.5000000 0.0000000 0.1151853), wk = 0.0370370 k( 18) = ( -0.5000000 0.1494655 -0.0555546), wk = 0.0370370 k( 19) = ( -0.5000000 0.1494655 0.0596307), wk = 0.0370370 k( 20) = ( -0.5000000 0.1494655 -0.1707400), 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 = 0.0740741 k( 8) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 9) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 10) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 16) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0185185 k( 17) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 18) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0370370 k( 19) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0370370 k( 20) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0370370 Dense grid: 190377 G-vectors FFT dimensions: ( 40, 90, 120) Smooth grid: 122213 G-vectors FFT dimensions: ( 36, 75, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.00 Mb ( 454, 144) NL pseudopotentials 1.33 Mb ( 227, 384) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2648) G-vector shells 0.02 Mb ( 2503) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.99 Mb ( 454, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.69 Mb ( 384, 2, 144) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 119.98913, renormalised to 120.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 13.0 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.97E-04, avg # of iterations = 2.0 total cpu time spent up to now is 53.6 secs total energy = -712.23955964 Ry Harris-Foulkes estimate = -712.64261640 Ry estimated scf accuracy < 0.57900040 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-04, avg # of iterations = 3.2 total cpu time spent up to now is 79.1 secs total energy = -712.28806456 Ry Harris-Foulkes estimate = -712.64338573 Ry estimated scf accuracy < 0.79167020 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-04, avg # of iterations = 5.0 total cpu time spent up to now is 120.2 secs total energy = -701.63833542 Ry Harris-Foulkes estimate = -714.57547200 Ry estimated scf accuracy < 8897.82164302 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-04, avg # of iterations = 4.0 total cpu time spent up to now is 151.5 secs total energy = -712.12618463 Ry Harris-Foulkes estimate = -712.52565180 Ry estimated scf accuracy < 37.51774484 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-04, avg # of iterations = 3.0 total cpu time spent up to now is 173.9 secs total energy = -712.44046846 Ry Harris-Foulkes estimate = -712.49601279 Ry estimated scf accuracy < 0.91261036 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-04, avg # of iterations = 2.0 total cpu time spent up to now is 193.3 secs total energy = -712.47854246 Ry Harris-Foulkes estimate = -712.48057760 Ry estimated scf accuracy < 0.03610611 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-05, avg # of iterations = 5.0 total cpu time spent up to now is 220.2 secs total energy = -712.46101617 Ry Harris-Foulkes estimate = -712.50090457 Ry estimated scf accuracy < 1.97157822 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-05, avg # of iterations = 3.0 total cpu time spent up to now is 242.7 secs total energy = -712.48143660 Ry Harris-Foulkes estimate = -712.48292591 Ry estimated scf accuracy < 0.02494928 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 2.0 total cpu time spent up to now is 263.0 secs total energy = -712.47978440 Ry Harris-Foulkes estimate = -712.48449857 Ry estimated scf accuracy < 0.23391173 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 2.0 total cpu time spent up to now is 282.9 secs total energy = -712.48215726 Ry Harris-Foulkes estimate = -712.48225467 Ry estimated scf accuracy < 0.01174924 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.79E-06, avg # of iterations = 1.0 total cpu time spent up to now is 300.8 secs total energy = -712.48216626 Ry Harris-Foulkes estimate = -712.48224964 Ry estimated scf accuracy < 0.00921277 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-06, avg # of iterations = 2.0 total cpu time spent up to now is 318.8 secs total energy = -712.47736618 Ry Harris-Foulkes estimate = -712.48233995 Ry estimated scf accuracy < 0.02093328 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-06, avg # of iterations = 4.3 total cpu time spent up to now is 353.0 secs total energy = -712.23059606 Ry Harris-Foulkes estimate = -712.63094191 Ry estimated scf accuracy < 33.96735750 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-06, avg # of iterations = 4.3 total cpu time spent up to now is 389.8 secs total energy = -712.48190029 Ry Harris-Foulkes estimate = -712.48121757 Ry estimated scf accuracy < 0.01071162 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-06, avg # of iterations = 2.0 total cpu time spent up to now is 409.7 secs total energy = -712.48156832 Ry Harris-Foulkes estimate = -712.48260923 Ry estimated scf accuracy < 0.05551592 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.68E-06, avg # of iterations = 2.0 total cpu time spent up to now is 431.8 secs total energy = -712.48212933 Ry Harris-Foulkes estimate = -712.48212990 Ry estimated scf accuracy < 0.00129047 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-06, avg # of iterations = 1.0 total cpu time spent up to now is 450.1 secs total energy = -712.48212666 Ry Harris-Foulkes estimate = -712.48213754 Ry estimated scf accuracy < 0.00112199 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-07, avg # of iterations = 1.4 total cpu time spent up to now is 468.6 secs total energy = -712.48212259 Ry Harris-Foulkes estimate = -712.48213771 Ry estimated scf accuracy < 0.00100476 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.37E-07, avg # of iterations = 1.0 total cpu time spent up to now is 486.5 secs total energy = -712.48212422 Ry Harris-Foulkes estimate = -712.48213248 Ry estimated scf accuracy < 0.00058068 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-07, avg # of iterations = 1.3 total cpu time spent up to now is 504.8 secs total energy = -712.48212697 Ry Harris-Foulkes estimate = -712.48212914 Ry estimated scf accuracy < 0.00026643 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-07, avg # of iterations = 1.0 total cpu time spent up to now is 522.7 secs total energy = -712.48212712 Ry Harris-Foulkes estimate = -712.48212799 Ry estimated scf accuracy < 0.00011460 Ry iteration # 22 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.55E-08, avg # of iterations = 1.9 total cpu time spent up to now is 541.0 secs total energy = -712.48212310 Ry Harris-Foulkes estimate = -712.48212869 Ry estimated scf accuracy < 0.00019539 Ry iteration # 23 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.55E-08, avg # of iterations = 2.0 total cpu time spent up to now is 559.7 secs total energy = -712.48212493 Ry Harris-Foulkes estimate = -712.48212951 Ry estimated scf accuracy < 0.00006849 Ry iteration # 24 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-08, avg # of iterations = 1.2 total cpu time spent up to now is 577.0 secs total energy = -712.48212681 Ry Harris-Foulkes estimate = -712.48212688 Ry estimated scf accuracy < 0.00000081 Ry iteration # 25 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-10, avg # of iterations = 3.0 total cpu time spent up to now is 600.6 secs total energy = -712.48212643 Ry Harris-Foulkes estimate = -712.48212753 Ry estimated scf accuracy < 0.00005368 Ry iteration # 26 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-10, avg # of iterations = 3.0 total cpu time spent up to now is 624.3 secs total energy = -712.48212691 Ry Harris-Foulkes estimate = -712.48212714 Ry estimated scf accuracy < 0.00000534 Ry iteration # 27 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-10, avg # of iterations = 2.0 total cpu time spent up to now is 645.2 secs total energy = -712.48212702 Ry Harris-Foulkes estimate = -712.48212703 Ry estimated scf accuracy < 0.00000022 Ry iteration # 28 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-10, avg # of iterations = 2.0 total cpu time spent up to now is 666.5 secs total energy = -712.48212699 Ry Harris-Foulkes estimate = -712.48212706 Ry estimated scf accuracy < 0.00000273 Ry iteration # 29 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-10, avg # of iterations = 2.0 total cpu time spent up to now is 687.5 secs total energy = -712.48212701 Ry Harris-Foulkes estimate = -712.48212704 Ry estimated scf accuracy < 0.00000142 Ry iteration # 30 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-10, avg # of iterations = 2.0 total cpu time spent up to now is 708.7 secs total energy = -712.48212703 Ry Harris-Foulkes estimate = -712.48212703 Ry estimated scf accuracy < 0.00000005 Ry iteration # 31 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-11, avg # of iterations = 2.0 total cpu time spent up to now is 730.5 secs total energy = -712.48212701 Ry Harris-Foulkes estimate = -712.48212705 Ry estimated scf accuracy < 0.00000114 Ry iteration # 32 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-11, avg # of iterations = 2.2 total cpu time spent up to now is 752.0 secs total energy = -712.48212703 Ry Harris-Foulkes estimate = -712.48212704 Ry estimated scf accuracy < 0.00000073 Ry iteration # 33 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-11, avg # of iterations = 2.0 total cpu time spent up to now is 772.7 secs total energy = -712.48212704 Ry Harris-Foulkes estimate = -712.48212704 Ry estimated scf accuracy < 0.00000005 Ry iteration # 34 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-11, avg # of iterations = 2.0 total cpu time spent up to now is 793.3 secs total energy = -712.48212704 Ry Harris-Foulkes estimate = -712.48212704 Ry estimated scf accuracy < 0.00000002 Ry iteration # 35 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-11, avg # of iterations = 3.0 total cpu time spent up to now is 816.1 secs total energy = -712.48212703 Ry Harris-Foulkes estimate = -712.48212706 Ry estimated scf accuracy < 0.00000138 Ry iteration # 36 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-11, avg # of iterations = 3.0 total cpu time spent up to now is 838.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15283 PWs) bands (ev): -7.2589 -7.2589 -7.0392 -7.0392 -6.3453 -6.3453 -6.2308 -6.2308 -5.8521 -5.8521 -5.8114 -5.8114 -5.8044 -5.8044 -5.6908 -5.6908 -5.2590 -5.2590 -5.2580 -5.2580 -5.2253 -5.2253 -5.2197 -5.2197 -5.2067 -5.2067 -5.1858 -5.1858 -5.1785 -5.1785 -5.0429 -5.0429 -3.1314 -3.1314 -3.1193 -3.1193 -3.0996 -3.0996 -3.0904 -3.0904 -3.0817 -3.0817 -3.0667 -3.0667 -3.0494 -3.0494 -3.0273 -3.0273 -3.0129 -3.0129 -2.9969 -2.9969 -2.9952 -2.9952 -2.9801 -2.9801 -2.0942 -2.0942 -2.0301 -2.0301 -1.4435 -1.4435 -1.3163 -1.3163 0.5682 0.5682 1.2327 1.2327 1.4838 1.4838 1.5912 1.5912 1.8159 1.8159 3.0059 3.0059 3.2159 3.2159 3.4929 3.4929 3.5000 3.5000 3.5659 3.5659 3.7473 3.7473 3.8576 3.8576 4.1516 4.1516 4.3655 4.3655 4.5656 4.5656 4.6982 4.6982 4.8203 4.8203 5.2833 5.2833 5.3978 5.3978 5.4709 5.4709 5.5173 5.5173 5.6485 5.6485 5.7362 5.7362 6.1135 6.1135 6.2340 6.2340 6.2674 6.2674 6.4763 6.4763 6.4882 6.4882 7.5223 7.5223 7.6823 7.6823 7.9228 7.9228 8.0743 8.0743 8.1550 8.1550 8.7289 8.7289 8.9168 8.9168 9.1587 9.1587 9.2460 9.2460 9.7104 9.7104 9.8110 9.8110 10.1262 10.1262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1152 ( 15282 PWs) bands (ev): -7.2137 -7.2137 -7.1048 -7.1048 -6.3098 -6.3097 -6.2390 -6.2390 -5.8816 -5.8813 -5.8155 -5.8151 -5.7793 -5.7789 -5.6782 -5.6779 -5.2592 -5.2587 -5.2575 -5.2569 -5.2249 -5.2246 -5.2211 -5.2208 -5.2077 -5.2075 -5.1958 -5.1956 -5.1429 -5.1425 -5.0781 -5.0777 -3.1268 -3.1263 -3.1213 -3.1210 -3.0983 -3.0979 -3.0919 -3.0914 -3.0786 -3.0773 -3.0695 -3.0693 -3.0524 -3.0509 -3.0332 -3.0327 -3.0092 -3.0081 -3.0034 -3.0028 -2.9937 -2.9934 -2.9824 -2.9819 -2.1104 -2.1103 -2.0626 -2.0625 -1.3935 -1.3934 -1.2941 -1.2941 0.6322 0.6323 0.9377 0.9378 1.5014 1.5016 1.5928 1.5930 2.3462 2.3465 2.9677 2.9705 3.0979 3.1035 3.1542 3.1573 3.4757 3.4806 3.6106 3.6141 3.6777 3.6847 3.7953 3.7983 4.2389 4.2419 4.3344 4.3414 4.5664 4.5715 4.6744 4.6756 5.0522 5.0574 5.1633 5.1665 5.4060 5.4104 5.4353 5.4415 5.5779 5.5820 5.6660 5.6735 5.7862 5.7950 6.0497 6.0545 6.1403 6.1439 6.2486 6.2492 6.4899 6.4904 6.5950 6.5954 7.5449 7.5470 7.7586 7.7610 8.0346 8.0360 8.1367 8.1388 8.3816 8.3869 8.7183 8.7281 8.8094 8.8190 9.0292 9.0569 9.1595 9.1698 9.4238 9.4261 9.5548 9.5623 10.0862 10.0895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1495-0.0556 ( 15278 PWs) bands (ev): -7.1902 -7.1902 -7.0735 -7.0735 -6.3580 -6.3579 -6.3117 -6.3115 -5.9197 -5.9196 -5.8361 -5.8359 -5.7347 -5.7344 -5.6690 -5.6687 -5.2595 -5.2589 -5.2586 -5.2579 -5.2249 -5.2242 -5.2212 -5.2206 -5.2010 -5.2001 -5.1948 -5.1941 -5.1150 -5.1142 -5.0489 -5.0483 -3.1251 -3.1246 -3.1168 -3.1161 -3.0997 -3.0993 -3.0856 -3.0845 -3.0737 -3.0721 -3.0641 -3.0640 -3.0520 -3.0507 -3.0255 -3.0242 -3.0093 -3.0082 -2.9998 -2.9990 -2.9819 -2.9815 -2.9628 -2.9625 -2.2018 -2.2016 -2.1323 -2.1322 -1.1858 -1.1855 -1.1223 -1.1221 0.6060 0.6061 0.9236 0.9237 1.1153 1.1155 1.2871 1.2872 1.9590 1.9593 2.6244 2.6247 3.4060 3.4114 3.5538 3.5582 3.6967 3.7132 3.7870 3.7978 3.9041 3.9137 4.1934 4.1937 4.2778 4.2940 4.3467 4.3521 4.6834 4.6911 4.8156 4.8229 5.0363 5.0396 5.1728 5.1746 5.2956 5.3042 5.3985 5.4017 5.5240 5.5300 5.6190 5.6233 5.6777 5.6845 5.7173 5.7338 5.9254 5.9297 6.1721 6.1779 6.2487 6.2535 6.5041 6.5044 7.5387 7.5432 7.7323 7.7347 7.8875 7.8899 8.6477 8.6691 8.7198 8.7363 8.8506 8.8895 8.9738 9.0021 9.0411 9.0674 9.6192 9.6272 9.6788 9.7066 9.8125 9.8300 9.8614 9.8884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1495 0.0596 ( 15257 PWs) bands (ev): -7.2154 -7.2154 -7.0308 -7.0308 -6.4212 -6.4211 -6.2859 -6.2857 -5.8675 -5.8673 -5.8497 -5.8496 -5.7795 -5.7793 -5.6397 -5.6396 -5.2593 -5.2591 -5.2585 -5.2581 -5.2245 -5.2241 -5.2197 -5.2195 -5.2020 -5.2017 -5.1716 -5.1709 -5.1475 -5.1467 -5.0416 -5.0414 -3.1253 -3.1252 -3.1174 -3.1164 -3.0985 -3.0979 -3.0837 -3.0825 -3.0779 -3.0773 -3.0617 -3.0613 -3.0497 -3.0486 -3.0250 -3.0236 -3.0158 -3.0145 -2.9958 -2.9957 -2.9824 -2.9819 -2.9600 -2.9598 -2.1662 -2.1662 -2.1517 -2.1517 -1.2739 -1.2739 -1.0662 -1.0661 0.5029 0.5030 1.0322 1.0323 1.1144 1.1146 1.2382 1.2382 2.0408 2.0409 3.2082 3.2098 3.2297 3.2324 3.4244 3.4286 3.5141 3.5218 3.7466 3.7606 3.7948 3.8131 4.0559 4.0578 4.1239 4.1414 4.3766 4.3910 4.6456 4.6526 4.9167 4.9191 5.0502 5.0537 5.1566 5.1688 5.3427 5.3569 5.4126 5.4272 5.4680 5.4814 5.5748 5.5862 5.6569 5.6630 5.8000 5.8028 6.0702 6.0747 6.1547 6.1570 6.3146 6.3169 6.4356 6.4384 7.4758 7.4774 7.9490 7.9514 8.0457 8.0537 8.5774 8.6025 8.7157 8.7383 8.8324 8.8909 8.9343 8.9869 9.2829 9.2938 9.5217 9.5287 9.6404 9.6453 9.7454 9.7550 9.9898 10.0002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1495-0.1707 ( 15275 PWs) bands (ev): -7.1673 -7.1673 -7.0983 -7.0983 -6.3941 -6.3940 -6.2805 -6.2804 -5.9016 -5.9013 -5.8326 -5.8324 -5.7659 -5.7657 -5.6450 -5.6449 -5.2592 -5.2590 -5.2582 -5.2578 -5.2244 -5.2241 -5.2211 -5.2202 -5.2037 -5.2031 -5.1834 -5.1820 -5.1065 -5.1057 -5.0737 -5.0732 -3.1224 -3.1219 -3.1191 -3.1187 -3.0960 -3.0955 -3.0867 -3.0863 -3.0721 -3.0713 -3.0644 -3.0640 -3.0521 -3.0510 -3.0269 -3.0260 -3.0106 -3.0096 -2.9991 -2.9986 -2.9850 -2.9846 -2.9639 -2.9634 -2.2056 -2.2055 -2.1265 -2.1264 -1.2478 -1.2478 -1.0556 -1.0555 0.5743 0.5745 0.8382 0.8384 1.1978 1.1979 1.2397 1.2398 2.2109 2.2112 2.7101 2.7117 3.2951 3.2967 3.4966 3.4986 3.5985 3.6027 3.7626 3.7761 3.8771 3.8882 4.1391 4.1633 4.2205 4.2255 4.3526 4.3594 4.5656 4.5716 4.8401 4.8462 5.0517 5.0535 5.2046 5.2060 5.3307 5.3460 5.3980 5.4035 5.5037 5.5114 5.5830 5.5962 5.6550 5.6600 5.8994 5.9039 6.0075 6.0142 6.0843 6.0855 6.2447 6.2490 6.6771 6.6779 7.2558 7.2577 7.9748 7.9774 8.1151 8.1179 8.5574 8.5860 8.7611 8.8171 8.8250 8.8332 9.0048 9.0256 9.1725 9.1934 9.3352 9.3462 9.5563 9.5687 9.8848 9.8925 9.9860 9.9914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15261 PWs) bands (ev): -7.1000 -7.1000 -6.8925 -6.8925 -6.2275 -6.2272 -6.1314 -6.1314 -5.8313 -5.8312 -5.7673 -5.7673 -5.7581 -5.7581 -5.6717 -5.6712 -5.2515 -5.2512 -5.2406 -5.2403 -5.2142 -5.2141 -5.2108 -5.2098 -5.1825 -5.1818 -5.1731 -5.1720 -5.1591 -5.1591 -5.0452 -5.0442 -3.1250 -3.1249 -3.1058 -3.1054 -3.0993 -3.0989 -3.0861 -3.0857 -3.0727 -3.0724 -3.0615 -3.0610 -3.0377 -3.0371 -3.0284 -3.0270 -3.0111 -3.0098 -3.0032 -3.0028 -2.9882 -2.9875 -2.9737 -2.9730 -2.1639 -2.1636 -2.1399 -2.1397 -1.4601 -1.4598 -1.3753 -1.3751 0.5287 0.5289 0.9224 0.9225 1.3291 1.3295 1.4609 1.4613 1.9024 1.9026 2.9794 2.9796 3.1297 3.1330 3.2747 3.2748 3.4235 3.4249 3.5046 3.5088 3.5540 3.5569 3.7334 3.7338 3.8147 3.8192 4.0482 4.0493 4.2264 4.2267 4.2928 4.2951 4.7563 4.7569 4.8552 4.8588 5.0370 5.0407 5.2805 5.2834 5.3272 5.3366 5.6626 5.6671 5.7616 5.7641 5.8595 5.8629 5.9704 5.9743 6.0631 6.0632 6.0825 6.0855 6.1951 6.1966 7.5690 7.5742 8.4549 8.4623 8.4921 8.5065 8.6502 8.6628 8.7907 8.7943 9.2822 9.2886 9.4561 9.4669 9.5682 9.5721 9.6562 9.6568 9.8602 9.8703 9.8802 9.8920 10.1581 10.1611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1152 ( 15276 PWs) bands (ev): -7.0571 -7.0570 -6.9540 -6.9539 -6.1977 -6.1973 -6.1362 -6.1361 -5.8489 -5.8484 -5.7751 -5.7744 -5.7491 -5.7481 -5.6543 -5.6538 -5.2514 -5.2512 -5.2395 -5.2393 -5.2181 -5.2176 -5.2043 -5.2035 -5.1898 -5.1888 -5.1681 -5.1677 -5.1356 -5.1349 -5.0772 -5.0763 -3.1201 -3.1197 -3.1059 -3.1056 -3.0972 -3.0966 -3.0835 -3.0829 -3.0762 -3.0753 -3.0626 -3.0612 -3.0441 -3.0429 -3.0295 -3.0287 -3.0119 -3.0111 -3.0001 -2.9992 -2.9875 -2.9869 -2.9769 -2.9763 -2.1799 -2.1796 -2.1546 -2.1543 -1.4282 -1.4279 -1.3683 -1.3682 0.5581 0.5583 0.8214 0.8214 1.3136 1.3141 1.3687 1.3691 2.3898 2.3901 2.9561 2.9596 3.0527 3.0564 3.1152 3.1190 3.3343 3.3385 3.4683 3.4745 3.5492 3.5523 3.7563 3.7605 3.8309 3.8368 3.8907 3.8954 4.2904 4.2945 4.4057 4.4089 4.6863 4.6880 4.8792 4.8857 5.0580 5.0694 5.1830 5.1874 5.2722 5.2784 5.4179 5.4227 5.6812 5.6876 5.9070 5.9100 6.0740 6.0778 6.1291 6.1368 6.2235 6.2283 6.3830 6.3867 7.8194 7.8238 8.1682 8.1702 8.4816 8.4861 8.7685 8.7733 8.8354 8.8416 9.1386 9.1487 9.3013 9.3225 9.5535 9.5671 9.7230 9.7286 9.8596 9.8790 9.9312 9.9558 10.1556 10.1661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1495-0.0556 ( 15270 PWs) bands (ev): -7.0388 -7.0388 -6.9301 -6.9301 -6.2337 -6.2334 -6.1904 -6.1900 -5.8612 -5.8608 -5.7739 -5.7734 -5.7333 -5.7331 -5.6601 -5.6593 -5.2531 -5.2529 -5.2483 -5.2477 -5.2208 -5.2200 -5.2068 -5.2065 -5.1917 -5.1912 -5.1713 -5.1709 -5.1062 -5.1053 -5.0446 -5.0433 -3.1203 -3.1198 -3.1063 -3.1053 -3.0993 -3.0984 -3.0881 -3.0871 -3.0796 -3.0787 -3.0624 -3.0612 -3.0438 -3.0429 -3.0264 -3.0257 -3.0135 -3.0130 -3.0007 -2.9999 -2.9801 -2.9794 -2.9589 -2.9583 -2.2281 -2.2279 -2.2051 -2.2048 -1.2922 -1.2920 -1.2505 -1.2504 0.6833 0.6836 0.8926 0.8928 1.1995 1.1996 1.3643 1.3648 2.1154 2.1158 2.6587 2.6617 2.7340 2.7351 2.8123 2.8152 2.8835 2.8855 3.1653 3.1683 3.6615 3.6655 3.8671 3.8695 4.1227 4.1276 4.1571 4.1608 4.3851 4.3901 4.4384 4.4423 4.9836 4.9844 5.1800 5.1830 5.2971 5.3004 5.5071 5.5127 5.6648 5.6673 5.7268 5.7307 5.8493 5.8548 5.9899 5.9944 6.1201 6.1258 6.2134 6.2169 6.2486 6.2505 6.3301 6.3321 7.7055 7.7101 8.1417 8.1473 8.2757 8.2836 8.3905 8.4072 8.5894 8.6026 8.6523 8.6694 8.7702 8.7866 9.1115 9.1210 9.3630 9.3716 9.5438 9.5466 9.8152 9.8222 9.9809 9.9861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1495 0.0596 ( 15262 PWs) bands (ev): -7.0636 -7.0635 -6.8891 -6.8891 -6.2899 -6.2896 -6.1727 -6.1724 -5.8141 -5.8138 -5.7866 -5.7857 -5.7575 -5.7568 -5.6467 -5.6462 -5.2525 -5.2522 -5.2486 -5.2480 -5.2174 -5.2170 -5.2126 -5.2121 -5.1848 -5.1842 -5.1582 -5.1577 -5.1298 -5.1289 -5.0397 -5.0385 -3.1214 -3.1208 -3.1086 -3.1075 -3.0990 -3.0986 -3.0892 -3.0885 -3.0746 -3.0743 -3.0552 -3.0547 -3.0452 -3.0436 -3.0280 -3.0263 -3.0142 -3.0129 -3.0012 -3.0007 -2.9803 -2.9799 -2.9593 -2.9583 -2.2514 -2.2510 -2.1717 -2.1714 -1.3328 -1.3327 -1.2303 -1.2303 0.5807 0.5810 0.9897 0.9899 1.1863 1.1865 1.3170 1.3173 2.1733 2.1739 2.7165 2.7206 2.7644 2.7658 2.8673 2.8712 3.0220 3.0251 3.4056 3.4080 3.4579 3.4597 3.6833 3.6874 3.9757 3.9789 4.1721 4.1761 4.3117 4.3164 4.4465 4.4517 4.8705 4.8741 5.0543 5.0578 5.3541 5.3575 5.5539 5.5589 5.6161 5.6257 5.7756 5.7817 5.8483 5.8540 5.9866 5.9953 6.1051 6.1143 6.1836 6.1867 6.2771 6.2784 6.4456 6.4468 7.8532 7.8573 8.1628 8.1648 8.2958 8.3054 8.5203 8.5299 8.6173 8.6321 8.6753 8.6867 8.8435 8.8480 9.0131 9.0187 9.5217 9.5231 9.5825 9.5915 9.6699 9.6810 9.8098 9.8126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1495-0.1707 ( 15269 PWs) bands (ev): -7.0186 -7.0186 -6.9516 -6.9515 -6.2655 -6.2652 -6.1657 -6.1655 -5.8456 -5.8450 -5.7711 -5.7706 -5.7535 -5.7524 -5.6450 -5.6442 -5.2522 -5.2521 -5.2484 -5.2479 -5.2211 -5.2205 -5.2072 -5.2068 -5.1899 -5.1894 -5.1606 -5.1599 -5.1036 -5.1023 -5.0644 -5.0633 -3.1159 -3.1152 -3.1094 -3.1088 -3.0983 -3.0974 -3.0849 -3.0842 -3.0800 -3.0792 -3.0621 -3.0602 -3.0468 -3.0458 -3.0292 -3.0282 -3.0106 -3.0098 -2.9999 -2.9987 -2.9815 -2.9809 -2.9616 -2.9609 -2.2635 -2.2631 -2.1710 -2.1709 -1.3166 -1.3164 -1.2245 -1.2245 0.6319 0.6321 0.8960 0.8963 1.2311 1.2318 1.2745 1.2753 2.3544 2.3550 2.7261 2.7328 2.7843 2.7907 2.8100 2.8190 2.9831 2.9859 3.0845 3.0884 3.5210 3.5223 3.7664 3.7706 4.0209 4.0226 4.1087 4.1094 4.2849 4.2880 4.4604 4.4627 4.9735 4.9775 5.1734 5.1770 5.3235 5.3285 5.4356 5.4376 5.7415 5.7511 5.8126 5.8146 5.8708 5.8756 5.9516 5.9581 6.1036 6.1085 6.1808 6.1843 6.2925 6.2961 6.4401 6.4427 7.6595 7.6620 8.0658 8.0714 8.3184 8.3304 8.4790 8.4918 8.6493 8.6613 8.7536 8.7656 9.0626 9.0753 9.1086 9.1198 9.2849 9.2956 9.4381 9.4424 9.6508 9.6520 9.8922 9.8987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15270 PWs) bands (ev): -6.6731 -6.6730 -6.5062 -6.5062 -6.0035 -6.0028 -5.9510 -5.9507 -5.8122 -5.8115 -5.7041 -5.7035 -5.6781 -5.6780 -5.6433 -5.6432 -5.2442 -5.2434 -5.2186 -5.2178 -5.2098 -5.2097 -5.1822 -5.1812 -5.1320 -5.1314 -5.1201 -5.1195 -5.0909 -5.0904 -5.0496 -5.0465 -3.1284 -3.1281 -3.1029 -3.1021 -3.0928 -3.0925 -3.0847 -3.0842 -3.0657 -3.0645 -3.0470 -3.0468 -3.0234 -3.0232 -3.0192 -3.0192 -2.9981 -2.9971 -2.9895 -2.9890 -2.9780 -2.9775 -2.9641 -2.9637 -2.4534 -2.4533 -2.2262 -2.2260 -1.8473 -1.8471 -1.6878 -1.6875 0.7276 0.7282 0.7915 0.7918 1.2536 1.2537 1.4238 1.4246 2.1767 2.1784 2.3198 2.3238 2.4281 2.4294 2.4555 2.4556 2.5292 2.5309 3.1990 3.2010 3.2835 3.2870 3.4880 3.4910 3.7919 3.7953 3.9158 3.9174 4.0601 4.0618 4.2587 4.2621 4.3507 4.3525 4.6976 4.6980 4.9641 4.9685 5.0826 5.0917 5.2835 5.2835 5.3704 5.3713 5.4798 5.4841 5.7194 5.7264 5.8050 5.8110 5.9406 5.9461 6.0285 6.0309 6.3117 6.3131 7.6311 7.6386 7.6846 7.6859 8.2656 8.2730 8.5356 8.5389 8.8087 8.8112 8.8700 8.8792 9.1785 9.1825 9.3554 9.3569 9.4179 9.4200 9.4812 9.4815 9.6521 9.6540 10.0558 10.0599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1152 ( 15267 PWs) bands (ev): -6.6380 -6.6379 -6.5544 -6.5543 -5.9878 -5.9868 -5.9505 -5.9500 -5.8051 -5.8039 -5.7287 -5.7272 -5.6839 -5.6821 -5.6250 -5.6244 -5.2447 -5.2439 -5.2165 -5.2160 -5.2089 -5.2079 -5.1697 -5.1676 -5.1406 -5.1380 -5.1215 -5.1200 -5.0859 -5.0849 -5.0612 -5.0592 -3.1202 -3.1197 -3.1029 -3.1022 -3.0921 -3.0914 -3.0808 -3.0796 -3.0677 -3.0669 -3.0504 -3.0496 -3.0240 -3.0230 -3.0174 -3.0164 -3.0051 -3.0042 -2.9870 -2.9864 -2.9757 -2.9747 -2.9635 -2.9625 -2.4153 -2.4150 -2.3039 -2.3036 -1.7919 -1.7915 -1.7157 -1.7154 0.6751 0.6754 0.8475 0.8475 1.2503 1.2507 1.3340 1.3346 2.1606 2.1627 2.1819 2.1845 2.4474 2.4489 2.7260 2.7279 2.8100 2.8118 3.0455 3.0470 3.2080 3.2094 3.5231 3.5249 3.8817 3.8836 3.9552 3.9702 3.9925 4.0056 4.1763 4.1823 4.4968 4.4992 4.6141 4.6173 4.8831 4.8881 5.1034 5.1114 5.1882 5.1937 5.2826 5.2999 5.4075 5.4191 5.5522 5.5602 5.6973 5.7015 5.7927 5.7997 6.1489 6.1507 6.3377 6.3390 7.9128 7.9257 7.9870 8.0019 8.4513 8.4595 8.6004 8.6108 8.6717 8.6859 8.7897 8.7990 9.1250 9.1303 9.2363 9.2444 9.4025 9.4104 9.6016 9.6049 9.7569 9.7625 9.9609 9.9688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1495-0.0556 ( 15279 PWs) bands (ev): -6.6361 -6.6360 -6.5530 -6.5529 -5.9729 -5.9717 -5.9390 -5.9370 -5.8233 -5.8208 -5.7574 -5.7558 -5.6628 -5.6617 -5.6138 -5.6127 -5.2449 -5.2442 -5.2268 -5.2261 -5.2157 -5.2148 -5.1835 -5.1828 -5.1525 -5.1516 -5.1310 -5.1293 -5.0826 -5.0817 -5.0336 -5.0316 -3.1285 -3.1271 -3.1096 -3.1088 -3.0951 -3.0938 -3.0812 -3.0803 -3.0689 -3.0678 -3.0549 -3.0544 -3.0322 -3.0314 -3.0152 -3.0142 -3.0088 -3.0082 -2.9908 -2.9901 -2.9743 -2.9736 -2.9572 -2.9563 -2.4226 -2.4224 -2.3153 -2.3151 -1.7680 -1.7678 -1.6874 -1.6871 0.7986 0.7991 0.8479 0.8482 1.4368 1.4377 1.5719 1.5733 1.9972 1.9978 2.1656 2.1671 2.4639 2.4705 2.5199 2.5265 2.6620 2.6631 2.9569 2.9579 3.0628 3.0634 3.1340 3.1354 3.6261 3.6289 3.7643 3.7682 4.2654 4.2697 4.3578 4.3650 4.6309 4.6371 4.7004 4.7056 5.0032 5.0097 5.1526 5.1590 5.2560 5.2676 5.3850 5.4016 5.5752 5.5777 5.6412 5.6457 5.7402 5.7431 5.9266 5.9318 5.9971 6.0049 6.2126 6.2139 7.7392 7.7462 8.0082 8.0179 8.3543 8.3587 8.5060 8.5141 8.6285 8.6326 8.8427 8.8436 9.1279 9.1328 9.3910 9.3957 9.4671 9.4720 9.7028 9.7067 10.0429 10.0474 10.1603 10.1748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1495 0.0596 ( 15272 PWs) bands (ev): -6.6588 -6.6587 -6.5169 -6.5168 -5.9985 -5.9974 -5.9532 -5.9518 -5.8352 -5.8344 -5.6987 -5.6980 -5.6583 -5.6578 -5.6375 -5.6364 -5.2438 -5.2429 -5.2294 -5.2286 -5.2126 -5.2122 -5.1948 -5.1934 -5.1493 -5.1482 -5.1154 -5.1145 -5.0862 -5.0854 -5.0389 -5.0357 -3.1294 -3.1288 -3.1093 -3.1086 -3.0932 -3.0931 -3.0821 -3.0814 -3.0637 -3.0627 -3.0533 -3.0518 -3.0334 -3.0330 -3.0184 -3.0178 -3.0008 -2.9998 -2.9913 -2.9903 -2.9746 -2.9743 -2.9609 -2.9600 -2.4789 -2.4782 -2.2405 -2.2397 -1.8188 -1.8185 -1.6556 -1.6551 0.7462 0.7467 0.8656 0.8658 1.4042 1.4051 1.5405 1.5417 2.0299 2.0317 2.1131 2.1157 2.3848 2.3861 2.5676 2.5693 2.7846 2.7872 2.9196 2.9215 3.2034 3.2064 3.3846 3.3854 3.6069 3.6089 3.8676 3.8695 4.0660 4.0724 4.2921 4.3004 4.5746 4.5859 4.7485 4.7683 4.7991 4.8103 5.0811 5.0833 5.2380 5.2397 5.3253 5.3298 5.4896 5.4947 5.6855 5.6935 5.7705 5.7841 5.8141 5.8203 6.0751 6.0774 6.2731 6.2742 7.8325 7.8411 7.9903 7.9997 8.4793 8.4858 8.5733 8.5794 8.6888 8.6973 8.9297 8.9374 9.1898 9.1925 9.3094 9.3274 9.5826 9.5876 9.6807 9.6889 10.0221 10.0364 10.1344 10.1509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1495-0.1707 ( 15259 PWs) bands (ev): -6.6242 -6.6241 -6.5643 -6.5642 -5.9818 -5.9810 -5.9406 -5.9396 -5.8303 -5.8287 -5.7408 -5.7396 -5.6585 -5.6575 -5.6169 -5.6155 -5.2438 -5.2429 -5.2277 -5.2266 -5.2149 -5.2142 -5.1845 -5.1833 -5.1481 -5.1470 -5.1234 -5.1219 -5.0884 -5.0868 -5.0399 -5.0383 -3.1228 -3.1217 -3.1119 -3.1104 -3.0911 -3.0903 -3.0784 -3.0774 -3.0719 -3.0706 -3.0604 -3.0594 -3.0289 -3.0283 -3.0133 -3.0122 -3.0069 -3.0053 -2.9905 -2.9898 -2.9758 -2.9751 -2.9586 -2.9573 -2.4370 -2.4363 -2.3101 -2.3095 -1.7655 -1.7651 -1.6874 -1.6868 0.7518 0.7522 0.8731 0.8733 1.4259 1.4271 1.5220 1.5233 1.9756 1.9777 2.0968 2.0999 2.4990 2.5010 2.5699 2.5714 2.7796 2.7804 2.9187 2.9193 3.2314 3.2327 3.3066 3.3088 3.6815 3.6863 3.7368 3.7421 4.0614 4.0679 4.3391 4.3482 4.5331 4.5388 4.7408 4.7459 4.9203 4.9435 5.0269 5.0473 5.3171 5.3223 5.3699 5.3719 5.4206 5.4245 5.5153 5.5176 5.7287 5.7295 5.8763 5.8772 6.1601 6.1645 6.2366 6.2388 7.8443 7.8488 8.2102 8.2148 8.2929 8.2978 8.5660 8.5700 8.6250 8.6361 8.9949 9.0025 9.1422 9.1525 9.3743 9.3779 9.5701 9.5737 9.8029 9.8055 10.0534 10.0619 10.2162 10.2228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 15308 PWs) bands (ev): -6.1698 -6.1698 -6.1695 -6.1695 -6.0852 -6.0852 -6.0847 -6.0847 -5.7100 -5.7100 -5.7091 -5.7091 -5.6406 -5.6406 -5.6396 -5.6396 -5.2312 -5.2312 -5.2299 -5.2299 -5.2047 -5.2047 -5.2045 -5.2045 -5.0814 -5.0814 -5.0804 -5.0804 -5.0407 -5.0407 -5.0392 -5.0392 -3.1234 -3.1234 -3.1230 -3.1230 -3.0971 -3.0971 -3.0968 -3.0968 -3.0435 -3.0435 -3.0430 -3.0430 -3.0189 -3.0189 -3.0184 -3.0184 -2.9832 -2.9832 -2.9821 -2.9821 -2.9614 -2.9614 -2.9610 -2.9610 -2.4187 -2.4187 -2.4186 -2.4186 -2.0917 -2.0917 -2.0916 -2.0916 1.0552 1.0552 1.0557 1.0557 1.5179 1.5179 1.5184 1.5184 1.8665 1.8665 1.8670 1.8670 2.1778 2.1778 2.1780 2.1780 2.6288 2.6288 2.6329 2.6329 2.7964 2.7964 2.8001 2.8001 3.5493 3.5493 3.5497 3.5497 4.1980 4.1980 4.1983 4.1983 4.9117 4.9117 4.9141 4.9141 5.1992 5.1992 5.2011 5.2011 5.2907 5.2907 5.2918 5.2918 5.7202 5.7202 5.7230 5.7230 5.9481 5.9481 5.9522 5.9522 6.1462 6.1462 6.1469 6.1469 7.4585 7.4585 7.4655 7.4655 7.8032 7.8032 7.8075 7.8075 8.3154 8.3154 8.3212 8.3212 8.6485 8.6485 8.6520 8.6520 9.1773 9.1773 9.1818 9.1818 9.4854 9.4854 9.4879 9.4879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1152 ( 15272 PWs) bands (ev): -6.1643 -6.1643 -6.1637 -6.1637 -6.0904 -6.0904 -6.0891 -6.0891 -5.7111 -5.7111 -5.7096 -5.7096 -5.6438 -5.6438 -5.6425 -5.6425 -5.2314 -5.2314 -5.2297 -5.2297 -5.1994 -5.1994 -5.1967 -5.1967 -5.0944 -5.0944 -5.0915 -5.0915 -5.0337 -5.0337 -5.0308 -5.0308 -3.1219 -3.1219 -3.1215 -3.1215 -3.0887 -3.0887 -3.0859 -3.0859 -3.0556 -3.0556 -3.0470 -3.0470 -3.0206 -3.0206 -3.0089 -3.0089 -2.9950 -2.9950 -2.9862 -2.9862 -2.9553 -2.9553 -2.9523 -2.9523 -2.4098 -2.4098 -2.4062 -2.4062 -2.1113 -2.1113 -2.1077 -2.1077 1.0760 1.0760 1.0768 1.0768 1.5211 1.5211 1.5216 1.5216 1.7668 1.7668 1.7678 1.7678 2.0045 2.0045 2.0052 2.0052 2.8340 2.8340 2.8366 2.8366 3.0141 3.0141 3.0188 3.0188 3.7140 3.7140 3.7223 3.7223 3.9807 3.9807 3.9994 3.9994 4.9804 4.9804 4.9840 4.9840 5.0722 5.0722 5.0832 5.0832 5.2426 5.2426 5.2620 5.2620 5.3989 5.3989 5.4350 5.4350 5.8864 5.8864 5.8960 5.8960 6.1616 6.1616 6.1890 6.1890 7.5912 7.5912 7.6424 7.6424 7.8862 7.8862 7.9108 7.9108 8.3463 8.3463 8.3838 8.3838 8.8617 8.8617 8.9223 8.9223 9.1180 9.1180 9.1560 9.1560 9.5429 9.5429 9.5816 9.5816 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1495-0.0556 ( 15276 PWs) bands (ev): -6.1802 -6.1802 -6.1795 -6.1795 -6.1013 -6.1013 -6.1003 -6.1003 -5.6725 -5.6725 -5.6710 -5.6710 -5.6180 -5.6180 -5.6166 -5.6166 -5.2300 -5.2300 -5.2273 -5.2273 -5.1970 -5.1970 -5.1932 -5.1932 -5.1208 -5.1208 -5.1156 -5.1156 -5.0500 -5.0500 -5.0473 -5.0473 -3.1259 -3.1259 -3.1240 -3.1240 -3.0878 -3.0878 -3.0821 -3.0821 -3.0506 -3.0506 -3.0486 -3.0486 -3.0204 -3.0204 -3.0164 -3.0164 -2.9963 -2.9963 -2.9920 -2.9920 -2.9621 -2.9621 -2.9569 -2.9569 -2.4058 -2.4058 -2.4004 -2.4004 -2.1273 -2.1273 -2.1228 -2.1228 0.7779 0.7779 0.7782 0.7782 1.6435 1.6435 1.6439 1.6439 2.1541 2.1541 2.1622 2.1622 2.2928 2.2928 2.2984 2.2984 2.8266 2.8266 2.8455 2.8455 3.1470 3.1470 3.1981 3.1981 3.7131 3.7131 3.7178 3.7178 3.9882 3.9882 4.0567 4.0567 4.2482 4.2482 4.2646 4.2646 4.5400 4.5400 4.6059 4.6059 5.0927 5.0927 5.1061 5.1061 5.4589 5.4589 5.4801 5.4801 5.6828 5.6828 5.7310 5.7310 5.8940 5.8940 5.9326 5.9326 7.8917 7.8917 7.9295 7.9295 8.4897 8.4897 8.5168 8.5168 8.8259 8.8259 8.8383 8.8383 9.3122 9.3122 9.3285 9.3285 9.8437 9.8437 9.8632 9.8632 10.0336 10.0336 10.0582 10.0582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1495 0.0596 ( 15270 PWs) bands (ev): -6.1825 -6.1825 -6.1823 -6.1823 -6.0965 -6.0965 -6.0962 -6.0962 -5.6771 -5.6771 -5.6758 -5.6758 -5.6165 -5.6165 -5.6145 -5.6145 -5.2288 -5.2288 -5.2267 -5.2267 -5.2042 -5.2042 -5.2028 -5.2028 -5.1075 -5.1075 -5.0988 -5.0988 -5.0597 -5.0597 -5.0513 -5.0513 -3.1178 -3.1178 -3.1149 -3.1149 -3.0975 -3.0975 -3.0916 -3.0916 -3.0524 -3.0524 -3.0510 -3.0510 -3.0210 -3.0210 -3.0170 -3.0170 -2.9852 -2.9852 -2.9838 -2.9838 -2.9651 -2.9651 -2.9612 -2.9612 -2.4186 -2.4186 -2.4171 -2.4171 -2.1086 -2.1086 -2.1075 -2.1075 0.7685 0.7685 0.7693 0.7693 1.5949 1.5949 1.5963 1.5963 2.0672 2.0672 2.0687 2.0687 2.4104 2.4104 2.4158 2.4158 2.9362 2.9362 2.9541 2.9541 3.1013 3.1013 3.1448 3.1448 3.6922 3.6922 3.7001 3.7001 4.0374 4.0374 4.0553 4.0553 4.3648 4.3648 4.3996 4.3996 4.6529 4.6529 4.7061 4.7061 4.9740 4.9740 4.9768 4.9768 5.1804 5.1804 5.1926 5.1926 5.6086 5.6086 5.6584 5.6584 6.0123 6.0123 6.0395 6.0395 7.9020 7.9020 7.9266 7.9266 8.4365 8.4365 8.4970 8.4970 8.9908 8.9908 9.0366 9.0366 9.4239 9.4239 9.5692 9.5692 9.7399 9.7399 9.7841 9.7841 10.0220 10.0220 10.0644 10.0644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1495-0.1707 ( 15278 PWs) bands (ev): -6.1792 -6.1792 -6.1779 -6.1779 -6.1013 -6.1013 -6.1002 -6.1002 -5.6753 -5.6753 -5.6723 -5.6723 -5.6196 -5.6196 -5.6180 -5.6180 -5.2290 -5.2290 -5.2272 -5.2272 -5.1954 -5.1954 -5.1936 -5.1936 -5.1210 -5.1210 -5.1160 -5.1160 -5.0497 -5.0497 -5.0460 -5.0460 -3.1224 -3.1224 -3.1170 -3.1170 -3.0893 -3.0893 -3.0801 -3.0801 -3.0573 -3.0573 -3.0539 -3.0539 -3.0232 -3.0232 -3.0117 -3.0117 -2.9964 -2.9964 -2.9850 -2.9850 -2.9616 -2.9616 -2.9566 -2.9566 -2.4060 -2.4060 -2.4030 -2.4030 -2.1268 -2.1268 -2.1255 -2.1255 0.7750 0.7750 0.7756 0.7756 1.5813 1.5813 1.5849 1.5849 2.1084 2.1084 2.1100 2.1100 2.3372 2.3372 2.3431 2.3431 2.8995 2.8995 2.9234 2.9234 3.2065 3.2065 3.2450 3.2450 3.7869 3.7869 3.8175 3.8175 3.9515 3.9515 4.0153 4.0153 4.3995 4.3995 4.4288 4.4288 4.5419 4.5419 4.5986 4.5986 5.0008 5.0008 5.0333 5.0333 5.1838 5.1838 5.2104 5.2104 5.5405 5.5405 5.6049 5.6049 5.8885 5.8885 5.9061 5.9061 8.3308 8.3308 8.3428 8.3428 8.5763 8.5763 8.5927 8.5927 8.7214 8.7214 8.7300 8.7300 9.3098 9.3098 9.3173 9.3173 9.7040 9.7040 9.7406 9.7406 10.1109 10.1109 10.1601 10.1601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.9620 ev ! total energy = -712.48212704 Ry Harris-Foulkes estimate = -712.48212704 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -138.84265039 Ry hartree contribution = 140.17155060 Ry xc contribution = -229.04809644 Ry ewald contribution = -484.76293082 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 36 iterations Writing output data file TlSbSe2.save init_run : 15.36s CPU 8.88s WALL ( 1 calls) electrons : 1192.52s CPU 825.86s WALL ( 1 calls) Called by init_run: wfcinit : 13.29s CPU 7.65s WALL ( 1 calls) potinit : 0.29s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 930.39s CPU 688.91s WALL ( 37 calls) sum_band : 241.71s CPU 125.64s WALL ( 37 calls) v_of_rho : 0.83s CPU 0.43s WALL ( 37 calls) v_h : 0.08s CPU 0.03s WALL ( 37 calls) v_xc : 0.76s CPU 0.39s WALL ( 37 calls) newd : 18.50s CPU 10.25s WALL ( 37 calls) mix_rho : 0.77s CPU 0.40s WALL ( 37 calls) Called by c_bands: init_us_2 : 2.37s CPU 1.28s WALL ( 1500 calls) cegterg : 897.03s CPU 671.46s WALL ( 740 calls) Called by sum_band: sum_band:bec : 26.63s CPU 13.54s WALL ( 740 calls) addusdens : 6.13s CPU 4.10s WALL ( 37 calls) Called by *egterg: h_psi : 635.30s CPU 431.22s WALL ( 2520 calls) s_psi : 69.98s CPU 57.92s WALL ( 2520 calls) g_psi : 0.51s CPU 0.44s WALL ( 1760 calls) cdiaghg : 126.79s CPU 122.68s WALL ( 2480 calls) cegterg:over : 23.10s CPU 23.02s WALL ( 1760 calls) cegterg:upda : 17.16s CPU 15.58s WALL ( 1760 calls) cegterg:last : 7.50s CPU 7.41s WALL ( 751 calls) cdiaghg:chol : 5.02s CPU 4.75s WALL ( 2480 calls) cdiaghg:inve : 3.77s CPU 3.74s WALL ( 2480 calls) cdiaghg:para : 8.89s CPU 8.95s WALL ( 4960 calls) Called by h_psi: h_psi:vloc : 550.72s CPU 368.60s WALL ( 2520 calls) h_psi:vnl : 83.72s CPU 61.98s WALL ( 2520 calls) add_vuspsi : 42.68s CPU 31.52s WALL ( 2520 calls) General routines calbec : 70.14s CPU 45.30s WALL ( 3260 calls) fft : 2.69s CPU 1.42s WALL ( 1141 calls) ffts : 0.54s CPU 0.28s WALL ( 296 calls) fftw : 704.78s CPU 445.68s WALL ( 1241816 calls) interpolate : 1.04s CPU 0.56s WALL ( 296 calls) Parallel routines fft_scatter : 520.92s CPU 345.93s WALL ( 1243253 calls) PWSCF : 20m21.76s CPU 14m13.53s WALL This run was terminated on: 16:53:51 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=