Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:36:58 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 72 processors 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 64 57 15 2463 2047 293 Max 66 58 16 2467 2068 298 Sum 4645 4117 1117 177493 148155 21209 bravais-lattice index = 14 lattice parameter (alat) = 16.5880 a.u. unit-cell volume = 3406.3970 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 1 number of electrons = 168.00 number of Kohn-Sham states= 202 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 212.0000 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)= 16.588015 celldm(2)= 1.000000 celldm(3)= 0.746298 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.746298 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.339948 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 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 atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 1.00) 16 Sym. Ops., with inversion, found (12 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3731488 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3731488 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3731488 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3731488 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3731488 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3731488 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3731488 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3731488 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3349870), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6699740), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.3349870), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.6699740), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.3349870), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.6699740), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 Dense grid: 177493 G-vectors FFT dimensions: ( 80, 80, 60) Smooth grid: 148155 G-vectors FFT dimensions: ( 75, 75, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.65 Mb ( 536, 202) NL pseudopotentials 1.67 Mb ( 268, 408) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2464) G-vector shells 0.01 Mb ( 1237) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.61 Mb ( 536, 808) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 2.52 Mb ( 408, 2, 202) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 167.98764, renormalised to 168.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 52.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.52E-05, avg # of iterations = 5.2 total cpu time spent up to now is 36.3 secs total energy = -1619.99844387 Ry Harris-Foulkes estimate = -1620.02756925 Ry estimated scf accuracy < 0.07804632 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-05, avg # of iterations = 2.8 total cpu time spent up to now is 49.8 secs total energy = -1620.00493762 Ry Harris-Foulkes estimate = -1620.01546761 Ry estimated scf accuracy < 0.01749032 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 5.1 total cpu time spent up to now is 67.6 secs total energy = -1620.00843641 Ry Harris-Foulkes estimate = -1620.01466302 Ry estimated scf accuracy < 0.01396201 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-06, avg # of iterations = 3.3 total cpu time spent up to now is 80.0 secs total energy = -1620.01156880 Ry Harris-Foulkes estimate = -1620.01177384 Ry estimated scf accuracy < 0.00061274 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-07, avg # of iterations = 2.8 total cpu time spent up to now is 91.5 secs total energy = -1620.01168242 Ry Harris-Foulkes estimate = -1620.01168355 Ry estimated scf accuracy < 0.00000942 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-09, avg # of iterations = 3.8 total cpu time spent up to now is 108.7 secs total energy = -1620.01168962 Ry Harris-Foulkes estimate = -1620.01169021 Ry estimated scf accuracy < 0.00000237 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-09, avg # of iterations = 2.0 total cpu time spent up to now is 120.2 secs total energy = -1620.01168977 Ry Harris-Foulkes estimate = -1620.01168987 Ry estimated scf accuracy < 0.00000028 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-10, avg # of iterations = 2.2 total cpu time spent up to now is 133.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18603 PWs) bands (ev): -11.3243 -11.3243 -11.3237 -11.3237 -11.3231 -11.3231 -11.3207 -11.3207 -11.3205 -11.3205 -11.3191 -11.3191 -11.3188 -11.3188 -11.3171 -11.3171 -11.3149 -11.3149 -11.3107 -11.3107 -11.3102 -11.3102 -11.3075 -11.3075 -11.3038 -11.3038 -11.3026 -11.3026 -11.3000 -11.3000 -11.2985 -11.2985 -11.2470 -11.2470 -11.2465 -11.2465 -11.1922 -11.1922 -11.1904 -11.1904 -11.1761 -11.1761 -11.1734 -11.1734 -11.1725 -11.1725 -11.1724 -11.1724 -8.7732 -8.7732 -8.7715 -8.7715 -8.7703 -8.7703 -8.7699 -8.7699 -8.7664 -8.7664 -8.7621 -8.7621 -8.7605 -8.7605 -8.7601 -8.7601 -8.7555 -8.7555 -8.7550 -8.7550 -8.7540 -8.7540 -8.7530 -8.7530 -8.7510 -8.7510 -8.7504 -8.7504 -8.7491 -8.7491 -8.7480 -8.7480 -8.7437 -8.7437 -8.7411 -8.7411 -8.7381 -8.7381 -8.7282 -8.7282 -8.7268 -8.7268 -8.7254 -8.7254 -8.7223 -8.7223 -8.7186 -8.7186 -8.7166 -8.7166 -8.7011 -8.7011 -8.6844 -8.6844 -8.6642 -8.6642 -8.6220 -8.6220 -8.6091 -8.6091 -8.5826 -8.5826 -8.5807 -8.5807 -8.5393 -8.5393 -8.5382 -8.5382 -8.5188 -8.5188 -8.5149 -8.5149 -3.1359 -3.1359 -2.2162 -2.2162 -1.2125 -1.2125 -1.1937 -1.1937 -1.1803 -1.1803 -0.7029 -0.7029 -0.6871 -0.6871 -0.5034 -0.5034 -0.3676 -0.3676 -0.3558 -0.3558 0.0930 0.0930 0.2775 0.2775 3.9543 3.9543 4.4847 4.4847 4.6521 4.6521 4.8293 4.8293 5.2733 5.2733 5.3091 5.3091 5.5627 5.5627 5.8190 5.8190 5.9206 5.9206 5.9378 5.9378 6.1681 6.1681 6.5799 6.5799 6.6950 6.6950 6.8329 6.8329 7.7393 7.7393 7.7653 7.7653 7.7984 7.7984 7.9525 7.9525 7.9544 7.9544 8.4189 8.4189 8.7117 8.7117 8.9206 8.9206 9.0800 9.0800 9.1027 9.1027 9.3926 9.3926 9.4385 9.4385 10.0636 10.0636 10.0642 10.0642 10.3565 10.3565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3350 ( 18523 PWs) bands (ev): -11.3239 -11.3239 -11.3236 -11.3236 -11.3223 -11.3223 -11.3212 -11.3212 -11.3211 -11.3211 -11.3195 -11.3195 -11.3194 -11.3194 -11.3160 -11.3160 -11.3138 -11.3138 -11.3112 -11.3112 -11.3106 -11.3106 -11.3061 -11.3061 -11.3048 -11.3048 -11.3024 -11.3024 -11.2999 -11.2999 -11.2995 -11.2995 -11.2321 -11.2321 -11.2319 -11.2319 -11.1893 -11.1893 -11.1884 -11.1884 -11.1801 -11.1801 -11.1795 -11.1795 -11.1777 -11.1777 -11.1750 -11.1750 -8.7719 -8.7719 -8.7716 -8.7716 -8.7698 -8.7698 -8.7677 -8.7677 -8.7651 -8.7651 -8.7633 -8.7633 -8.7606 -8.7606 -8.7573 -8.7573 -8.7568 -8.7568 -8.7561 -8.7561 -8.7552 -8.7552 -8.7508 -8.7508 -8.7466 -8.7466 -8.7464 -8.7464 -8.7451 -8.7451 -8.7424 -8.7424 -8.7387 -8.7387 -8.7328 -8.7328 -8.7317 -8.7317 -8.7289 -8.7289 -8.7265 -8.7265 -8.7238 -8.7238 -8.7211 -8.7211 -8.7163 -8.7163 -8.7077 -8.7077 -8.6930 -8.6930 -8.6667 -8.6667 -8.6517 -8.6517 -8.6148 -8.6148 -8.6066 -8.6066 -8.5870 -8.5870 -8.5860 -8.5860 -8.5616 -8.5616 -8.5593 -8.5593 -8.5558 -8.5558 -8.5507 -8.5507 -2.9326 -2.9326 -2.0112 -2.0112 -1.4148 -1.4148 -1.1315 -1.1315 -1.0959 -1.0959 -1.0777 -1.0777 -0.7441 -0.7441 -0.4940 -0.4940 -0.4796 -0.4796 -0.3696 -0.3696 -0.3486 -0.3486 0.2543 0.2543 4.3392 4.3392 4.4536 4.4536 4.9896 4.9896 5.0256 5.0256 5.0515 5.0515 5.2800 5.2800 5.4154 5.4154 5.4662 5.4662 5.7238 5.7238 6.4222 6.4222 6.5634 6.5634 6.8916 6.8916 6.9860 6.9860 7.5054 7.5054 7.6574 7.6574 8.0190 8.0190 8.1218 8.1218 8.2794 8.2794 8.5292 8.5292 8.5371 8.5371 8.7336 8.7336 8.7775 8.7775 9.1668 9.1668 9.2074 9.2074 9.4826 9.4826 9.6256 9.6256 9.9883 9.9883 9.9949 9.9949 10.0357 10.0357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9743 0.9743 0.0354 0.0354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6700 ( 18524 PWs) bands (ev): -11.3234 -11.3234 -11.3234 -11.3234 -11.3223 -11.3223 -11.3223 -11.3223 -11.3209 -11.3209 -11.3209 -11.3209 -11.3167 -11.3167 -11.3167 -11.3167 -11.3114 -11.3114 -11.3114 -11.3114 -11.3100 -11.3100 -11.3100 -11.3100 -11.3025 -11.3025 -11.3025 -11.3025 -11.3004 -11.3004 -11.3004 -11.3004 -11.2027 -11.2027 -11.2027 -11.2027 -11.2019 -11.2019 -11.2019 -11.2019 -11.1826 -11.1826 -11.1826 -11.1826 -11.1816 -11.1816 -11.1816 -11.1816 -8.7730 -8.7730 -8.7730 -8.7730 -8.7684 -8.7684 -8.7684 -8.7684 -8.7637 -8.7637 -8.7637 -8.7637 -8.7579 -8.7579 -8.7579 -8.7579 -8.7548 -8.7548 -8.7548 -8.7548 -8.7497 -8.7497 -8.7497 -8.7497 -8.7479 -8.7479 -8.7479 -8.7479 -8.7412 -8.7412 -8.7412 -8.7412 -8.7363 -8.7363 -8.7363 -8.7363 -8.7269 -8.7269 -8.7269 -8.7269 -8.7231 -8.7231 -8.7231 -8.7231 -8.7181 -8.7181 -8.7181 -8.7181 -8.6451 -8.6451 -8.6451 -8.6451 -8.6299 -8.6299 -8.6299 -8.6299 -8.6155 -8.6155 -8.6155 -8.6155 -8.6121 -8.6121 -8.6121 -8.6121 -8.6006 -8.6006 -8.6006 -8.6006 -8.5905 -8.5905 -8.5905 -8.5905 -2.3327 -2.3327 -2.3327 -2.3327 -1.4286 -1.4286 -1.4286 -1.4286 -0.8405 -0.8405 -0.8405 -0.8405 -0.8269 -0.8269 -0.8269 -0.8269 -0.7553 -0.7553 -0.7553 -0.7553 -0.0224 -0.0224 -0.0224 -0.0224 4.5064 4.5064 4.5064 4.5064 4.6844 4.6844 4.6844 4.6844 4.9099 4.9099 4.9099 4.9099 6.1039 6.1039 6.1039 6.1039 6.6505 6.6505 6.6505 6.6505 7.1883 7.1883 7.1883 7.1883 7.4899 7.4899 7.4899 7.4899 7.7437 7.7437 7.7437 7.7437 8.2246 8.2246 8.2246 8.2246 8.5848 8.5848 8.5848 8.5848 9.0119 9.0119 9.0119 9.0119 9.3246 9.3246 9.3246 9.3246 9.6483 9.6483 9.6483 9.6483 9.8196 9.8196 9.8196 9.8197 9.9978 9.9978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 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 0.3333-0.0000 ( 18532 PWs) bands (ev): -11.3236 -11.3236 -11.3234 -11.3234 -11.3219 -11.3219 -11.3207 -11.3207 -11.3205 -11.3205 -11.3197 -11.3197 -11.3190 -11.3190 -11.3180 -11.3180 -11.3145 -11.3145 -11.3128 -11.3128 -11.3093 -11.3093 -11.3075 -11.3075 -11.3034 -11.3034 -11.3011 -11.3011 -11.3009 -11.3009 -11.2991 -11.2991 -11.2469 -11.2469 -11.2466 -11.2466 -11.1917 -11.1917 -11.1909 -11.1909 -11.1753 -11.1753 -11.1737 -11.1737 -11.1730 -11.1730 -11.1724 -11.1724 -8.7743 -8.7743 -8.7733 -8.7733 -8.7709 -8.7709 -8.7684 -8.7684 -8.7663 -8.7663 -8.7643 -8.7643 -8.7619 -8.7619 -8.7606 -8.7606 -8.7587 -8.7587 -8.7566 -8.7566 -8.7536 -8.7536 -8.7525 -8.7525 -8.7516 -8.7516 -8.7497 -8.7497 -8.7476 -8.7476 -8.7465 -8.7465 -8.7407 -8.7407 -8.7393 -8.7393 -8.7353 -8.7353 -8.7315 -8.7315 -8.7278 -8.7278 -8.7257 -8.7257 -8.7216 -8.7216 -8.7192 -8.7192 -8.7106 -8.7106 -8.7027 -8.7027 -8.6792 -8.6792 -8.6689 -8.6689 -8.6191 -8.6191 -8.6128 -8.6128 -8.5826 -8.5826 -8.5813 -8.5813 -8.5386 -8.5386 -8.5382 -8.5382 -8.5179 -8.5179 -8.5158 -8.5158 -2.9689 -2.9689 -2.5313 -2.5313 -1.3482 -1.3482 -1.1467 -1.1467 -0.9076 -0.9076 -0.8679 -0.8679 -0.6105 -0.6105 -0.5182 -0.5182 -0.4285 -0.4285 -0.1673 -0.1673 0.1403 0.1403 0.2328 0.2328 4.0245 4.0245 4.4339 4.4339 4.7452 4.7452 4.9839 4.9839 5.1925 5.1925 5.2674 5.2674 5.2854 5.2854 5.5580 5.5580 5.7227 5.7227 6.1023 6.1023 6.3107 6.3107 6.4827 6.4827 6.6418 6.6418 7.3793 7.3793 7.4000 7.4000 7.5025 7.5025 7.7192 7.7192 8.0372 8.0372 8.4788 8.4788 8.5349 8.5349 8.6957 8.6957 9.0089 9.0089 9.0993 9.0993 9.2587 9.2587 9.4889 9.4889 9.7656 9.7656 9.8021 9.8021 9.9915 9.9915 10.1449 10.1449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3350 ( 18526 PWs) bands (ev): -11.3238 -11.3238 -11.3235 -11.3235 -11.3217 -11.3217 -11.3215 -11.3215 -11.3204 -11.3204 -11.3195 -11.3195 -11.3192 -11.3192 -11.3172 -11.3172 -11.3136 -11.3136 -11.3123 -11.3123 -11.3095 -11.3095 -11.3074 -11.3074 -11.3035 -11.3035 -11.3015 -11.3015 -11.3007 -11.3007 -11.2998 -11.2998 -11.2321 -11.2321 -11.2320 -11.2320 -11.1892 -11.1892 -11.1886 -11.1886 -11.1802 -11.1802 -11.1795 -11.1795 -11.1770 -11.1770 -11.1756 -11.1756 -8.7727 -8.7727 -8.7718 -8.7718 -8.7701 -8.7701 -8.7687 -8.7687 -8.7660 -8.7660 -8.7644 -8.7644 -8.7618 -8.7618 -8.7586 -8.7586 -8.7566 -8.7566 -8.7556 -8.7556 -8.7532 -8.7532 -8.7508 -8.7508 -8.7492 -8.7492 -8.7464 -8.7464 -8.7452 -8.7452 -8.7421 -8.7421 -8.7374 -8.7374 -8.7336 -8.7336 -8.7321 -8.7321 -8.7308 -8.7308 -8.7253 -8.7253 -8.7220 -8.7220 -8.7168 -8.7168 -8.7140 -8.7140 -8.7045 -8.7045 -8.6973 -8.6973 -8.6632 -8.6632 -8.6555 -8.6555 -8.6123 -8.6123 -8.6084 -8.6084 -8.5878 -8.5878 -8.5868 -8.5868 -8.5608 -8.5608 -8.5597 -8.5597 -8.5543 -8.5543 -8.5517 -8.5517 -2.7667 -2.7667 -2.3306 -2.3306 -1.2788 -1.2788 -1.2369 -1.2369 -1.0464 -1.0464 -0.9497 -0.9497 -0.8330 -0.8330 -0.8009 -0.8009 -0.4833 -0.4833 -0.2156 -0.2156 -0.0495 -0.0495 0.1758 0.1758 4.6314 4.6314 4.7278 4.7278 4.7911 4.7911 4.8804 4.8804 4.9833 4.9833 5.2833 5.2833 5.4732 5.4732 5.5831 5.5831 5.8496 5.8496 6.1333 6.1333 6.4847 6.4847 6.7839 6.7839 7.0329 7.0329 7.1587 7.1587 7.6989 7.6989 7.8155 7.8155 8.0422 8.0422 8.2230 8.2230 8.2549 8.2549 8.4368 8.4368 8.7104 8.7104 8.7818 8.7818 9.2028 9.2028 9.3586 9.3586 9.5000 9.5000 9.7422 9.7422 9.8171 9.8171 9.9540 9.9540 10.2274 10.2277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.6700 ( 18518 PWs) bands (ev): -11.3234 -11.3234 -11.3232 -11.3232 -11.3231 -11.3231 -11.3226 -11.3226 -11.3200 -11.3200 -11.3196 -11.3196 -11.3179 -11.3179 -11.3175 -11.3175 -11.3113 -11.3113 -11.3105 -11.3105 -11.3103 -11.3103 -11.3098 -11.3098 -11.3024 -11.3024 -11.3017 -11.3017 -11.3013 -11.3013 -11.3005 -11.3005 -11.2027 -11.2027 -11.2026 -11.2026 -11.2021 -11.2021 -11.2020 -11.2020 -11.1823 -11.1823 -11.1823 -11.1823 -11.1818 -11.1818 -11.1818 -11.1818 -8.7733 -8.7733 -8.7721 -8.7721 -8.7680 -8.7680 -8.7666 -8.7666 -8.7644 -8.7644 -8.7640 -8.7640 -8.7609 -8.7609 -8.7583 -8.7583 -8.7569 -8.7569 -8.7554 -8.7554 -8.7530 -8.7530 -8.7522 -8.7522 -8.7475 -8.7475 -8.7460 -8.7460 -8.7447 -8.7447 -8.7426 -8.7426 -8.7333 -8.7333 -8.7316 -8.7316 -8.7287 -8.7287 -8.7275 -8.7275 -8.7217 -8.7217 -8.7186 -8.7186 -8.7171 -8.7171 -8.7163 -8.7163 -8.6425 -8.6425 -8.6416 -8.6416 -8.6347 -8.6347 -8.6337 -8.6337 -8.6157 -8.6157 -8.6148 -8.6148 -8.6129 -8.6129 -8.6128 -8.6128 -8.5981 -8.5981 -8.5968 -8.5968 -8.5926 -8.5926 -8.5923 -8.5923 -2.1794 -2.1794 -2.1653 -2.1653 -1.7732 -1.7732 -1.7214 -1.7214 -1.0613 -1.0613 -0.8744 -0.8744 -0.8158 -0.8158 -0.8110 -0.8110 -0.4858 -0.4858 -0.3015 -0.3015 -0.1686 -0.1686 -0.0612 -0.0612 4.5150 4.5150 4.6454 4.6454 4.7356 4.7356 4.9031 4.9031 5.3665 5.3665 5.4578 5.4578 5.7206 5.7206 5.7934 5.7934 6.2317 6.2317 6.3504 6.3504 6.6474 6.6474 7.0185 7.0185 7.5437 7.5437 7.6454 7.6454 7.7210 7.7210 7.8025 7.8025 8.0362 8.0362 8.1672 8.1672 8.3866 8.3866 8.6217 8.6217 8.8452 8.8452 8.9516 8.9516 9.0686 9.0686 9.2838 9.2838 9.3175 9.3175 9.4116 9.4116 9.5802 9.5802 9.6948 9.6948 9.9870 9.9870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 18522 PWs) bands (ev): -11.3232 -11.3232 -11.3230 -11.3230 -11.3214 -11.3214 -11.3211 -11.3211 -11.3206 -11.3206 -11.3196 -11.3196 -11.3188 -11.3188 -11.3184 -11.3184 -11.3147 -11.3147 -11.3138 -11.3138 -11.3082 -11.3082 -11.3061 -11.3061 -11.3052 -11.3052 -11.3028 -11.3028 -11.2997 -11.2997 -11.2990 -11.2990 -11.2468 -11.2468 -11.2467 -11.2467 -11.1915 -11.1915 -11.1911 -11.1911 -11.1748 -11.1748 -11.1740 -11.1740 -11.1730 -11.1730 -11.1727 -11.1727 -8.7751 -8.7751 -8.7736 -8.7736 -8.7714 -8.7714 -8.7695 -8.7695 -8.7673 -8.7673 -8.7632 -8.7632 -8.7626 -8.7626 -8.7602 -8.7602 -8.7599 -8.7599 -8.7581 -8.7581 -8.7552 -8.7552 -8.7538 -8.7538 -8.7499 -8.7499 -8.7483 -8.7483 -8.7474 -8.7474 -8.7453 -8.7453 -8.7418 -8.7418 -8.7363 -8.7363 -8.7335 -8.7335 -8.7312 -8.7312 -8.7272 -8.7272 -8.7252 -8.7252 -8.7224 -8.7224 -8.7198 -8.7198 -8.7083 -8.7083 -8.7041 -8.7041 -8.6770 -8.6770 -8.6717 -8.6717 -8.6171 -8.6171 -8.6140 -8.6140 -8.5825 -8.5825 -8.5818 -8.5818 -8.5384 -8.5384 -8.5381 -8.5381 -8.5175 -8.5175 -8.5165 -8.5165 -2.8260 -2.8260 -2.5635 -2.5635 -1.7383 -1.7383 -1.5123 -1.5123 -0.6350 -0.6350 -0.6303 -0.6303 -0.4908 -0.4908 -0.3971 -0.3971 -0.3845 -0.3845 -0.1789 -0.1789 0.1672 0.1672 0.2136 0.2136 4.0731 4.0731 4.3111 4.3111 4.5766 4.5766 4.7545 4.7545 4.9143 4.9143 4.9956 4.9956 5.2040 5.2040 5.3539 5.3539 6.0940 6.0940 6.5417 6.5417 6.7739 6.7739 6.8846 6.8846 7.0186 7.0186 7.2826 7.2826 7.5334 7.5334 7.6447 7.6447 7.8525 7.8525 8.0413 8.0413 8.2256 8.2256 8.3902 8.3902 8.6089 8.6089 8.7846 8.7846 8.8761 8.8761 9.0885 9.0885 9.2166 9.2166 9.4121 9.4121 9.6105 9.6105 9.8647 9.8647 9.9633 9.9634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9845 0.9845 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.3350 ( 18555 PWs) bands (ev): -11.3237 -11.3237 -11.3234 -11.3234 -11.3219 -11.3219 -11.3217 -11.3217 -11.3198 -11.3198 -11.3193 -11.3193 -11.3190 -11.3190 -11.3181 -11.3181 -11.3134 -11.3134 -11.3127 -11.3127 -11.3086 -11.3086 -11.3071 -11.3071 -11.3043 -11.3043 -11.3026 -11.3026 -11.3001 -11.3001 -11.2995 -11.2995 -11.2321 -11.2321 -11.2320 -11.2320 -11.1890 -11.1890 -11.1887 -11.1887 -11.1801 -11.1801 -11.1796 -11.1796 -11.1767 -11.1767 -11.1760 -11.1760 -8.7772 -8.7772 -8.7762 -8.7762 -8.7676 -8.7676 -8.7672 -8.7672 -8.7639 -8.7639 -8.7624 -8.7624 -8.7615 -8.7615 -8.7604 -8.7604 -8.7559 -8.7559 -8.7549 -8.7549 -8.7529 -8.7529 -8.7514 -8.7514 -8.7502 -8.7502 -8.7478 -8.7478 -8.7461 -8.7461 -8.7446 -8.7446 -8.7364 -8.7364 -8.7337 -8.7337 -8.7294 -8.7294 -8.7282 -8.7282 -8.7232 -8.7232 -8.7210 -8.7210 -8.7150 -8.7150 -8.7131 -8.7131 -8.7058 -8.7058 -8.7014 -8.7014 -8.6611 -8.6611 -8.6573 -8.6573 -8.6106 -8.6106 -8.6088 -8.6088 -8.5879 -8.5879 -8.5872 -8.5872 -8.5609 -8.5609 -8.5603 -8.5603 -8.5535 -8.5535 -8.5523 -8.5523 -2.6243 -2.6243 -2.3610 -2.3610 -1.5964 -1.5964 -1.3785 -1.3785 -1.1583 -1.1583 -0.9147 -0.9147 -0.7962 -0.7962 -0.6975 -0.6975 -0.3232 -0.3232 -0.1505 -0.1505 0.1023 0.1023 0.1825 0.1825 4.5330 4.5330 4.6527 4.6527 4.8052 4.8052 4.9839 4.9839 5.0950 5.0950 5.3060 5.3060 5.3812 5.3812 5.7356 5.7356 5.8088 5.8088 6.1808 6.1808 6.4158 6.4158 6.5746 6.5746 7.0314 7.0314 7.2491 7.2491 7.4830 7.4830 7.6379 7.6379 7.8706 7.8706 8.1412 8.1412 8.3043 8.3043 8.4305 8.4305 8.7261 8.7261 8.8122 8.8122 9.1594 9.1594 9.2649 9.2649 9.5373 9.5373 9.7437 9.7437 9.7478 9.7478 10.1624 10.1624 10.2088 10.2090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.6700 ( 18528 PWs) bands (ev): -11.3234 -11.3234 -11.3233 -11.3233 -11.3232 -11.3232 -11.3229 -11.3229 -11.3194 -11.3194 -11.3191 -11.3191 -11.3182 -11.3182 -11.3179 -11.3179 -11.3110 -11.3110 -11.3104 -11.3104 -11.3103 -11.3103 -11.3098 -11.3098 -11.3021 -11.3021 -11.3016 -11.3016 -11.3015 -11.3015 -11.3008 -11.3008 -11.2026 -11.2026 -11.2026 -11.2026 -11.2023 -11.2023 -11.2022 -11.2022 -11.1822 -11.1822 -11.1822 -11.1822 -11.1819 -11.1819 -11.1819 -11.1819 -8.7742 -8.7742 -8.7738 -8.7738 -8.7702 -8.7702 -8.7702 -8.7702 -8.7620 -8.7620 -8.7618 -8.7618 -8.7591 -8.7591 -8.7580 -8.7580 -8.7565 -8.7565 -8.7556 -8.7556 -8.7515 -8.7515 -8.7507 -8.7507 -8.7500 -8.7500 -8.7487 -8.7487 -8.7473 -8.7473 -8.7439 -8.7439 -8.7314 -8.7314 -8.7300 -8.7300 -8.7269 -8.7269 -8.7268 -8.7268 -8.7190 -8.7190 -8.7187 -8.7187 -8.7164 -8.7164 -8.7162 -8.7162 -8.6415 -8.6415 -8.6409 -8.6409 -8.6367 -8.6367 -8.6365 -8.6365 -8.6145 -8.6145 -8.6143 -8.6143 -8.6134 -8.6134 -8.6132 -8.6132 -8.5964 -8.5964 -8.5955 -8.5955 -8.5936 -8.5936 -8.5934 -8.5934 -2.0339 -2.0339 -2.0325 -2.0325 -1.7701 -1.7701 -1.7698 -1.7698 -1.2175 -1.2175 -1.2171 -1.2171 -1.0400 -1.0400 -1.0364 -1.0364 -0.1165 -0.1165 -0.1146 -0.1146 0.0005 0.0005 0.0005 0.0005 4.8042 4.8042 4.8175 4.8175 4.9830 4.9830 4.9938 4.9938 5.2667 5.2667 5.3277 5.3277 5.6232 5.6232 5.6292 5.6292 6.2633 6.2633 6.3902 6.3902 6.5922 6.5922 6.8459 6.8459 7.1877 7.1877 7.2657 7.2657 7.5138 7.5138 7.5588 7.5588 7.8495 7.8495 7.8659 7.8659 8.2898 8.2898 8.3271 8.3271 8.7909 8.7909 8.8150 8.8150 9.1466 9.1466 9.2506 9.2506 9.6113 9.6113 9.7169 9.7169 9.7486 9.7486 9.9507 9.9507 10.3289 10.3295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.9411 ev ! total energy = -1620.01168982 Ry Harris-Foulkes estimate = -1620.01168983 Ry estimated scf accuracy < 9.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -619.88096574 Ry hartree contribution = 404.73618338 Ry xc contribution = -386.24416917 Ry ewald contribution = -1018.62266998 Ry smearing contrib. (-TS) = -0.00006832 Ry convergence has been achieved in 8 iterations Writing output data file Pb.save init_run : 3.85s CPU 4.00s WALL ( 1 calls) electrons : 126.95s CPU 127.97s WALL ( 1 calls) Called by init_run: wfcinit : 3.53s CPU 3.64s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 111.92s CPU 112.70s WALL ( 9 calls) sum_band : 13.77s CPU 13.95s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.06s CPU 0.06s WALL ( 9 calls) newd : 1.20s CPU 1.22s WALL ( 9 calls) mix_rho : 0.05s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.15s WALL ( 171 calls) cegterg : 109.16s CPU 109.90s WALL ( 81 calls) Called by sum_band: sum_band:bec : 1.30s CPU 1.30s WALL ( 81 calls) addusdens : 0.32s CPU 0.34s WALL ( 9 calls) Called by *egterg: h_psi : 64.24s CPU 64.86s WALL ( 356 calls) s_psi : 7.07s CPU 7.10s WALL ( 356 calls) g_psi : 0.07s CPU 0.09s WALL ( 266 calls) cdiaghg : 27.49s CPU 27.68s WALL ( 338 calls) cegterg:over : 5.40s CPU 5.34s WALL ( 266 calls) cegterg:upda : 3.52s CPU 3.48s WALL ( 266 calls) cegterg:last : 1.47s CPU 1.48s WALL ( 81 calls) cdiaghg:chol : 1.13s CPU 1.22s WALL ( 338 calls) cdiaghg:inve : 1.04s CPU 1.03s WALL ( 338 calls) cdiaghg:para : 2.07s CPU 2.12s WALL ( 676 calls) Called by h_psi: h_psi:vloc : 52.75s CPU 53.44s WALL ( 356 calls) h_psi:vnl : 11.27s CPU 11.24s WALL ( 356 calls) add_vuspsi : 5.84s CPU 5.85s WALL ( 356 calls) General routines calbec : 7.32s CPU 7.30s WALL ( 437 calls) fft : 0.22s CPU 0.20s WALL ( 273 calls) ffts : 0.02s CPU 0.04s WALL ( 72 calls) fftw : 60.64s CPU 61.50s WALL ( 209692 calls) interpolate : 0.09s CPU 0.09s WALL ( 72 calls) Parallel routines fft_scatter : 39.04s CPU 39.36s WALL ( 210037 calls) PWSCF : 2m19.06s CPU 2m24.04s WALL This run was terminated on: 8:39:23 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=