Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 6:53:13 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 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 42 28 7 3030 1672 233 Max 43 29 8 3039 1697 246 Sum 3037 2053 559 218363 121421 17321 bravais-lattice index = 14 lattice parameter (alat) = 12.5856 a.u. unit-cell volume = 2789.2527 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 148.00 number of Kohn-Sham states= 178 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 278.0000 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)= 12.585575 celldm(2)= 1.000000 celldm(3)= 1.615616 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.615616 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.618959 ) 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 PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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) K 9.00 39.09830 K( 1.00) 24 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8078078 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8078078 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8078078 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8078078 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8078078 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8078078 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8078078 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8078078 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8078078 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8078078 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8078078 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8078078 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2063197), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2063197), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2063197), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2063197), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 Dense grid: 218363 G-vectors FFT dimensions: ( 72, 72, 108) Smooth grid: 121421 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.16 Mb ( 426, 178) NL pseudopotentials 1.33 Mb ( 213, 408) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3034) G-vector shells 0.01 Mb ( 1538) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.63 Mb ( 426, 712) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 2.22 Mb ( 408, 2, 178) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 147.91643, renormalised to 148.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 64.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.14E-05, avg # of iterations = 8.6 total cpu time spent up to now is 42.2 secs total energy = -1315.38429937 Ry Harris-Foulkes estimate = -1315.41224055 Ry estimated scf accuracy < 0.06479996 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-05, avg # of iterations = 2.1 total cpu time spent up to now is 52.4 secs total energy = -1315.39328047 Ry Harris-Foulkes estimate = -1315.39964739 Ry estimated scf accuracy < 0.01130353 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.64E-06, avg # of iterations = 3.6 total cpu time spent up to now is 64.6 secs total energy = -1315.39582936 Ry Harris-Foulkes estimate = -1315.39733004 Ry estimated scf accuracy < 0.00309196 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-06, avg # of iterations = 4.9 total cpu time spent up to now is 76.3 secs total energy = -1315.39648473 Ry Harris-Foulkes estimate = -1315.39693414 Ry estimated scf accuracy < 0.00097012 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-07, avg # of iterations = 2.0 total cpu time spent up to now is 85.3 secs total energy = -1315.39669958 Ry Harris-Foulkes estimate = -1315.39672594 Ry estimated scf accuracy < 0.00005771 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-08, avg # of iterations = 2.6 total cpu time spent up to now is 95.4 secs total energy = -1315.39671382 Ry Harris-Foulkes estimate = -1315.39671422 Ry estimated scf accuracy < 0.00000212 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-09, avg # of iterations = 3.2 total cpu time spent up to now is 106.9 secs total energy = -1315.39671447 Ry Harris-Foulkes estimate = -1315.39671438 Ry estimated scf accuracy < 0.00000011 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.55E-11, avg # of iterations = 3.5 total cpu time spent up to now is 117.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15219 PWs) bands (ev): -23.1531 -23.1531 -23.1479 -23.1479 -23.1398 -23.1398 -23.1347 -23.1347 -10.0594 -10.0594 -10.0570 -10.0570 -10.0347 -10.0347 -10.0276 -10.0276 -9.9970 -9.9970 -9.9925 -9.9925 -9.9764 -9.9764 -9.9688 -9.9688 -9.9629 -9.9629 -9.9573 -9.9573 -9.9560 -9.9560 -9.9448 -9.9448 -9.8884 -9.8884 -9.8855 -9.8855 -9.8654 -9.8654 -9.8559 -9.8559 -7.5697 -7.5697 -7.5685 -7.5685 -7.5661 -7.5661 -7.5634 -7.5634 -7.5278 -7.5278 -7.5006 -7.5006 -7.4983 -7.4983 -7.4767 -7.4767 -7.4523 -7.4523 -7.4436 -7.4436 -7.4177 -7.4177 -7.4145 -7.4145 -7.4035 -7.4035 -7.3737 -7.3737 -7.3700 -7.3700 -7.3399 -7.3399 -7.2970 -7.2970 -7.2868 -7.2868 -7.2860 -7.2860 -7.2852 -7.2852 -7.2759 -7.2759 -7.2362 -7.2362 -7.2135 -7.2135 -7.1965 -7.1965 -6.8448 -6.8448 -6.8410 -6.8410 -6.8332 -6.8332 -6.7990 -6.7990 -6.6139 -6.6139 -6.6014 -6.6014 -6.5910 -6.5910 -6.5865 -6.5865 -6.5565 -6.5565 -6.5365 -6.5365 -6.5346 -6.5346 -6.5167 -6.5167 -2.4745 -2.4745 -1.8123 -1.8123 -0.2621 -0.2621 1.0051 1.0051 1.0180 1.0180 1.0465 1.0465 1.2088 1.2088 1.2272 1.2272 4.1700 4.1700 5.2644 5.2644 5.2928 5.2928 5.6027 5.6027 5.8628 5.8628 6.0833 6.0833 6.2559 6.2559 6.5348 6.5348 6.8207 6.8207 7.3086 7.3086 8.6361 8.6361 8.7735 8.7735 8.8834 8.8834 9.3920 9.3920 9.8186 9.8186 10.0885 10.0885 10.6263 10.6263 11.4027 11.4027 11.7785 11.7785 11.8272 11.8272 11.8665 11.8665 11.9756 11.9756 12.0952 12.0952 12.1196 12.1196 12.1556 12.1556 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2063 ( 15164 PWs) bands (ev): -23.1521 -23.1521 -23.1496 -23.1496 -23.1381 -23.1381 -23.1357 -23.1357 -10.0588 -10.0588 -10.0576 -10.0576 -10.0331 -10.0331 -10.0295 -10.0295 -9.9958 -9.9958 -9.9936 -9.9936 -9.9738 -9.9738 -9.9676 -9.9676 -9.9658 -9.9658 -9.9594 -9.9594 -9.9530 -9.9530 -9.9474 -9.9474 -9.8875 -9.8875 -9.8860 -9.8860 -9.8628 -9.8628 -9.8580 -9.8580 -7.5701 -7.5701 -7.5683 -7.5683 -7.5663 -7.5663 -7.5637 -7.5637 -7.5206 -7.5206 -7.5059 -7.5059 -7.4941 -7.4941 -7.4789 -7.4789 -7.4635 -7.4635 -7.4534 -7.4534 -7.4077 -7.4077 -7.3974 -7.3974 -7.3950 -7.3950 -7.3909 -7.3909 -7.3534 -7.3534 -7.3409 -7.3409 -7.3295 -7.3295 -7.3165 -7.3165 -7.2772 -7.2772 -7.2667 -7.2667 -7.2463 -7.2463 -7.2292 -7.2292 -7.2176 -7.2176 -7.2101 -7.2101 -6.8447 -6.8447 -6.8424 -6.8424 -6.8232 -6.8232 -6.8064 -6.8064 -6.6092 -6.6092 -6.5981 -6.5981 -6.5977 -6.5977 -6.5901 -6.5901 -6.5524 -6.5524 -6.5423 -6.5423 -6.5289 -6.5289 -6.5201 -6.5201 -2.3541 -2.3541 -2.0424 -2.0424 0.1145 0.1145 0.7367 0.7367 1.0530 1.0530 1.0895 1.0895 1.1545 1.1545 1.1796 1.1796 4.2168 4.2168 4.5015 4.5015 5.6537 5.6537 5.7756 5.7756 6.1711 6.1711 6.2420 6.2420 6.3322 6.3322 6.6380 6.6380 7.1627 7.1627 7.3196 7.3196 7.7088 7.7088 7.9990 7.9990 9.4782 9.4782 9.9593 9.9593 10.2346 10.2346 10.2362 10.2362 10.4337 10.4337 10.8774 10.8774 10.9249 10.9249 11.0870 11.0870 11.7229 11.7229 12.3408 12.3408 12.3780 12.3780 12.5654 12.5655 12.6574 12.6574 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 15158 PWs) bands (ev): -23.1514 -23.1514 -23.1462 -23.1462 -23.1415 -23.1415 -23.1364 -23.1364 -10.0502 -10.0502 -10.0481 -10.0481 -10.0260 -10.0260 -10.0214 -10.0214 -9.9935 -9.9935 -9.9887 -9.9887 -9.9773 -9.9773 -9.9713 -9.9713 -9.9667 -9.9667 -9.9604 -9.9604 -9.9558 -9.9558 -9.9480 -9.9480 -9.8891 -9.8891 -9.8843 -9.8843 -9.8650 -9.8650 -9.8553 -9.8553 -7.5653 -7.5653 -7.5565 -7.5565 -7.5443 -7.5443 -7.5373 -7.5373 -7.5152 -7.5152 -7.4953 -7.4953 -7.4897 -7.4897 -7.4613 -7.4613 -7.4555 -7.4555 -7.4407 -7.4407 -7.4209 -7.4209 -7.4108 -7.4108 -7.4064 -7.4064 -7.3825 -7.3825 -7.3747 -7.3747 -7.3514 -7.3514 -7.3330 -7.3330 -7.3165 -7.3165 -7.2901 -7.2901 -7.2821 -7.2821 -7.2703 -7.2703 -7.2438 -7.2438 -7.2318 -7.2318 -7.2113 -7.2113 -6.8479 -6.8479 -6.8456 -6.8456 -6.8363 -6.8363 -6.8082 -6.8082 -6.6179 -6.6179 -6.6068 -6.6068 -6.6025 -6.6025 -6.5710 -6.5710 -6.5645 -6.5645 -6.5348 -6.5348 -6.5289 -6.5289 -6.5193 -6.5193 -2.2773 -2.2773 -1.6042 -1.6042 -0.2161 -0.2161 -0.0399 -0.0399 0.3921 0.3921 0.9482 0.9482 1.1246 1.1246 1.6885 1.6885 5.0090 5.0090 5.4083 5.4083 5.6034 5.6034 5.6870 5.6870 6.0469 6.0469 6.3103 6.3103 6.5536 6.5536 6.7799 6.7799 7.0344 7.0344 7.9553 7.9553 8.4297 8.4297 8.5832 8.5832 8.8912 8.8912 9.2037 9.2037 10.5544 10.5544 10.6646 10.6646 10.7329 10.7329 10.9659 10.9659 11.1381 11.1381 11.2146 11.2146 11.2995 11.2995 11.5181 11.5181 11.6156 11.6156 11.8921 11.8921 12.1605 12.1612 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2063 ( 15181 PWs) bands (ev): -23.1505 -23.1505 -23.1481 -23.1481 -23.1396 -23.1396 -23.1373 -23.1373 -10.0496 -10.0496 -10.0486 -10.0486 -10.0249 -10.0249 -10.0225 -10.0225 -9.9924 -9.9924 -9.9900 -9.9900 -9.9757 -9.9757 -9.9726 -9.9726 -9.9653 -9.9653 -9.9609 -9.9609 -9.9551 -9.9551 -9.9505 -9.9505 -9.8877 -9.8877 -9.8853 -9.8853 -9.8623 -9.8623 -9.8575 -9.8575 -7.5631 -7.5631 -7.5587 -7.5587 -7.5427 -7.5427 -7.5392 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12.0657 12.0657 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 0.2064 0.2064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 15174 PWs) bands (ev): -23.1486 -23.1486 -23.1442 -23.1442 -23.1435 -23.1435 -23.1391 -23.1391 -10.0435 -10.0435 -10.0392 -10.0392 -10.0130 -10.0130 -10.0056 -10.0056 -9.9974 -9.9974 -9.9876 -9.9876 -9.9799 -9.9799 -9.9701 -9.9701 -9.9697 -9.9697 -9.9619 -9.9619 -9.9619 -9.9619 -9.9502 -9.9502 -9.8900 -9.8900 -9.8831 -9.8831 -9.8646 -9.8646 -9.8547 -9.8547 -7.5626 -7.5626 -7.5463 -7.5463 -7.5194 -7.5194 -7.5048 -7.5048 -7.4994 -7.4994 -7.4820 -7.4820 -7.4599 -7.4599 -7.4495 -7.4495 -7.4399 -7.4399 -7.4379 -7.4379 -7.4282 -7.4282 -7.4130 -7.4130 -7.4023 -7.4023 -7.4016 -7.4016 -7.3985 -7.3985 -7.3898 -7.3898 -7.3623 -7.3623 -7.3399 -7.3399 -7.2973 -7.2973 -7.2794 -7.2794 -7.2686 -7.2686 -7.2609 -7.2609 -7.2417 -7.2417 -7.2246 -7.2246 -6.8534 -6.8534 -6.8462 -6.8462 -6.8379 -6.8379 -6.8199 -6.8199 -6.6250 -6.6250 -6.6117 -6.6117 -6.5982 -6.5982 -6.5780 -6.5780 -6.5602 -6.5602 -6.5330 -6.5330 -6.5319 -6.5319 -6.5167 -6.5167 -1.9770 -1.9770 -1.2384 -1.2384 -0.5402 -0.5402 -0.5380 -0.5380 -0.1680 -0.1680 0.8763 0.8763 1.0393 1.0393 1.8509 1.8509 5.1837 5.1837 5.4000 5.4000 5.5791 5.5791 5.6626 5.6626 6.4232 6.4232 7.1301 7.1301 7.5788 7.5788 7.9264 7.9264 8.0178 8.0178 8.2262 8.2262 8.3409 8.3409 8.6162 8.6162 8.8436 8.8436 9.2944 9.2944 9.3262 9.3262 9.4262 9.4262 9.6461 9.6461 9.7020 9.7020 10.4005 10.4005 11.0893 11.0893 11.4413 11.4413 11.8309 11.8309 11.9041 11.9041 12.1292 12.1292 12.1747 12.1747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2063 ( 15188 PWs) bands (ev): -23.1480 -23.1480 -23.1463 -23.1463 -23.1414 -23.1414 -23.1397 -23.1397 -10.0424 -10.0424 -10.0403 -10.0403 -10.0113 -10.0113 -10.0077 -10.0077 -9.9952 -9.9952 -9.9905 -9.9905 -9.9771 -9.9771 -9.9724 -9.9724 -9.9679 -9.9679 -9.9643 -9.9643 -9.9586 -9.9586 -9.9530 -9.9530 -9.8880 -9.8880 -9.8846 -9.8846 -9.8619 -9.8619 -9.8570 -9.8570 -7.5587 -7.5587 -7.5504 -7.5504 -7.5177 -7.5177 -7.5121 -7.5121 -7.4902 -7.4902 -7.4790 -7.4790 -7.4620 -7.4620 -7.4556 -7.4556 -7.4429 -7.4429 -7.4330 -7.4330 -7.4256 -7.4256 -7.4216 -7.4216 -7.4113 -7.4113 -7.4073 -7.4073 -7.3847 -7.3847 -7.3744 -7.3744 -7.3697 -7.3697 -7.3503 -7.3503 -7.2793 -7.2793 -7.2713 -7.2713 -7.2698 -7.2698 -7.2580 -7.2580 -7.2474 -7.2474 -7.2381 -7.2381 -6.8499 -6.8499 -6.8452 -6.8452 -6.8351 -6.8351 -6.8249 -6.8249 -6.6236 -6.6236 -6.6166 -6.6166 -6.5930 -6.5930 -6.5801 -6.5801 -6.5563 -6.5563 -6.5431 -6.5431 -6.5248 -6.5248 -6.5191 -6.5191 -1.8509 -1.8509 -1.5087 -1.5087 -0.6241 -0.6241 -0.5756 -0.5756 0.4470 0.4470 0.9150 0.9150 0.9964 0.9964 1.3624 1.3624 5.1437 5.1437 5.1705 5.1705 5.8582 5.8582 6.3686 6.3686 6.5795 6.5795 6.7080 6.7080 7.4385 7.4385 7.5443 7.5443 8.1271 8.1271 8.2032 8.2032 8.3830 8.3830 8.5842 8.5842 8.9085 8.9085 9.0678 9.0678 9.3362 9.3362 9.3983 9.3983 9.7617 9.7617 10.0559 10.0559 10.5710 10.5710 10.8980 10.8980 11.2986 11.2986 11.5573 11.5573 12.0064 12.0064 12.1219 12.1219 12.4597 12.4597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4204 0.4204 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330-0.0000 ( 15168 PWs) bands (ev): -23.1486 -23.1486 -23.1442 -23.1442 -23.1435 -23.1435 -23.1391 -23.1391 -10.0394 -10.0394 -10.0371 -10.0371 -10.0170 -10.0170 -10.0141 -10.0141 -9.9929 -9.9929 -9.9873 -9.9873 -9.9767 -9.9767 -9.9750 -9.9750 -9.9666 -9.9666 -9.9650 -9.9650 -9.9569 -9.9569 -9.9521 -9.9521 -9.8899 -9.8899 -9.8831 -9.8831 -9.8646 -9.8646 -9.8547 -9.8547 -7.5627 -7.5627 -7.5445 -7.5445 -7.5199 -7.5199 -7.5108 -7.5108 -7.4948 -7.4948 -7.4839 -7.4839 -7.4677 -7.4677 -7.4580 -7.4580 -7.4479 -7.4479 -7.4272 -7.4272 -7.4187 -7.4187 -7.4100 -7.4100 -7.4038 -7.4038 -7.3998 -7.3998 -7.3905 -7.3905 -7.3760 -7.3760 -7.3631 -7.3631 -7.3589 -7.3589 -7.2942 -7.2942 -7.2792 -7.2792 -7.2663 -7.2663 -7.2570 -7.2570 -7.2470 -7.2470 -7.2276 -7.2276 -6.8523 -6.8523 -6.8476 -6.8476 -6.8371 -6.8371 -6.8197 -6.8197 -6.6308 -6.6308 -6.6024 -6.6024 -6.6011 -6.6011 -6.5724 -6.5724 -6.5614 -6.5614 -6.5403 -6.5403 -6.5312 -6.5312 -6.5154 -6.5154 -1.9898 -1.9898 -1.2309 -1.2309 -0.6190 -0.6190 -0.3772 -0.3772 -0.1687 -0.1687 0.8320 0.8320 0.9154 0.9154 1.8758 1.8758 5.5050 5.5050 5.6059 5.6059 5.8142 5.8142 6.1105 6.1105 6.1801 6.1801 6.5027 6.5027 6.6793 6.6793 7.6109 7.6109 7.8216 7.8216 8.3440 8.3440 8.4256 8.4256 8.5358 8.5358 8.9039 8.9039 9.0247 9.0247 9.3413 9.3413 9.5555 9.5555 10.7461 10.7461 10.9001 10.9001 10.9658 10.9658 11.2358 11.2358 11.5022 11.5022 11.6334 11.6334 11.8434 11.8434 11.9990 11.9990 12.1313 12.1313 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.2063 ( 15154 PWs) bands (ev): -23.1480 -23.1480 -23.1463 -23.1463 -23.1414 -23.1414 -23.1397 -23.1397 -10.0390 -10.0390 -10.0372 -10.0372 -10.0170 -10.0170 -10.0139 -10.0139 -9.9925 -9.9925 -9.9889 -9.9889 -9.9754 -9.9754 -9.9743 -9.9743 -9.9659 -9.9659 -9.9651 -9.9651 -9.9572 -9.9572 -9.9544 -9.9544 -9.8881 -9.8881 -9.8845 -9.8845 -9.8619 -9.8619 -9.8570 -9.8570 -7.5628 -7.5628 -7.5443 -7.5443 -7.5165 -7.5165 -7.5124 -7.5124 -7.4957 -7.4957 -7.4817 -7.4817 -7.4680 -7.4680 -7.4614 -7.4614 -7.4445 -7.4445 -7.4292 -7.4292 -7.4233 -7.4233 -7.4171 -7.4171 -7.4067 -7.4067 -7.3945 -7.3945 -7.3870 -7.3870 -7.3751 -7.3751 -7.3640 -7.3640 -7.3596 -7.3596 -7.2773 -7.2773 -7.2732 -7.2732 -7.2665 -7.2665 -7.2567 -7.2567 -7.2522 -7.2522 -7.2409 -7.2409 -6.8495 -6.8495 -6.8453 -6.8453 -6.8352 -6.8352 -6.8244 -6.8244 -6.6310 -6.6310 -6.6062 -6.6062 -6.5978 -6.5978 -6.5704 -6.5704 -6.5607 -6.5607 -6.5411 -6.5411 -6.5347 -6.5347 -6.5149 -6.5149 -1.8631 -1.8631 -1.5170 -1.5170 -0.5913 -0.5913 -0.5193 -0.5193 0.4607 0.4607 0.8465 0.8465 0.8891 0.8891 1.3798 1.3798 5.6558 5.6558 5.7424 5.7424 5.8605 5.8605 6.0283 6.0283 6.2925 6.2925 6.5828 6.5828 6.9056 6.9056 7.3049 7.3049 7.5757 7.5757 8.0320 8.0320 8.5125 8.5125 8.6550 8.6550 8.8191 8.8191 9.1505 9.1505 9.3843 9.3843 9.8348 9.8348 10.7317 10.7317 10.9032 10.9032 10.9593 10.9593 11.1549 11.1549 11.3243 11.3243 11.5256 11.5256 11.8460 11.8460 11.9632 11.9632 12.0072 12.0072 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 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.1227 ev ! total energy = -1315.39671450 Ry Harris-Foulkes estimate = -1315.39671450 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -490.27970099 Ry hartree contribution = 325.57130717 Ry xc contribution = -303.53297840 Ry ewald contribution = -847.15490689 Ry smearing contrib. (-TS) = -0.00043538 Ry convergence has been achieved in 8 iterations Writing output data file KPb2.save init_run : 4.01s CPU 4.17s WALL ( 1 calls) electrons : 109.06s CPU 109.90s WALL ( 1 calls) Called by init_run: wfcinit : 3.52s CPU 3.60s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 95.22s CPU 95.91s WALL ( 9 calls) sum_band : 12.21s CPU 12.33s WALL ( 9 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.09s CPU 0.08s WALL ( 9 calls) newd : 1.56s CPU 1.59s WALL ( 9 calls) mix_rho : 0.07s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.12s WALL ( 152 calls) cegterg : 93.28s CPU 93.92s WALL ( 72 calls) Called by sum_band: sum_band:bec : 1.11s CPU 1.11s WALL ( 72 calls) addusdens : 0.78s CPU 0.79s WALL ( 9 calls) Called by *egterg: h_psi : 54.39s CPU 55.02s WALL ( 377 calls) s_psi : 5.23s CPU 5.23s WALL ( 377 calls) g_psi : 0.06s CPU 0.06s WALL ( 297 calls) cdiaghg : 27.58s CPU 27.67s WALL ( 361 calls) cegterg:over : 3.72s CPU 3.73s WALL ( 297 calls) cegterg:upda : 2.51s CPU 2.52s WALL ( 297 calls) cegterg:last : 0.98s CPU 0.98s WALL ( 72 calls) cdiaghg:chol : 1.14s CPU 1.14s WALL ( 361 calls) cdiaghg:inve : 0.98s CPU 1.00s WALL ( 361 calls) cdiaghg:para : 2.04s CPU 2.04s WALL ( 722 calls) Called by h_psi: h_psi:vloc : 46.27s CPU 46.84s WALL ( 377 calls) h_psi:vnl : 8.01s CPU 8.08s WALL ( 377 calls) add_vuspsi : 4.25s CPU 4.23s WALL ( 377 calls) General routines calbec : 5.11s CPU 5.18s WALL ( 449 calls) fft : 0.21s CPU 0.23s WALL ( 273 calls) ffts : 0.04s CPU 0.04s WALL ( 72 calls) fftw : 52.95s CPU 53.54s WALL ( 168124 calls) interpolate : 0.10s CPU 0.11s WALL ( 72 calls) Parallel routines fft_scatter : 33.76s CPU 34.39s WALL ( 168469 calls) PWSCF : 2m 0.02s CPU 2m 4.29s WALL This run was terminated on: 6:55:17 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=