Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:38:13 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 150 94 26 5954 2979 434 Max 151 95 27 5958 2991 437 Sum 5409 3397 949 214411 107459 15653 bravais-lattice index = 14 lattice parameter (alat) = 14.6265 a.u. unit-cell volume = 2249.3941 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 14.626479 celldm(2)= 1.000000 celldm(3)= 0.718863 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 0.718863 ) 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 1.391086 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) Si 4.00 28.08550 Si( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 0.3477714), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6955428), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.3477714), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.6955428), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.3477714), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.6955428), 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: 214411 G-vectors FFT dimensions: ( 90, 90, 60) Smooth grid: 107459 G-vectors FFT dimensions: ( 72, 72, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.21 Mb ( 756, 192) NL pseudopotentials 2.70 Mb ( 378, 468) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.05 Mb ( 5956) G-vector shells 0.02 Mb ( 2663) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.86 Mb ( 756, 768) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 2.74 Mb ( 468, 2, 192) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 159.88590, renormalised to 160.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.3 total cpu time spent up to now is 25.3 secs total energy = -1059.12967762 Ry Harris-Foulkes estimate = -1060.80458296 Ry estimated scf accuracy < 2.27626613 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 6.2 total cpu time spent up to now is 43.3 secs total energy = -1059.59098159 Ry Harris-Foulkes estimate = -1060.74132292 Ry estimated scf accuracy < 2.37691744 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 2.7 total cpu time spent up to now is 55.2 secs total energy = -1060.10278006 Ry Harris-Foulkes estimate = -1060.14427950 Ry estimated scf accuracy < 0.08809171 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-05, avg # of iterations = 10.4 total cpu time spent up to now is 76.4 secs total energy = -1060.12575668 Ry Harris-Foulkes estimate = -1060.12819718 Ry estimated scf accuracy < 0.00993437 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-06, avg # of iterations = 6.9 total cpu time spent up to now is 94.1 secs total energy = -1060.12694070 Ry Harris-Foulkes estimate = -1060.12714046 Ry estimated scf accuracy < 0.00046173 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-07, avg # of iterations = 2.8 total cpu time spent up to now is 104.7 secs total energy = -1060.12702090 Ry Harris-Foulkes estimate = -1060.12702143 Ry estimated scf accuracy < 0.00000998 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-09, avg # of iterations = 3.0 total cpu time spent up to now is 118.2 secs total energy = -1060.12702513 Ry Harris-Foulkes estimate = -1060.12702529 Ry estimated scf accuracy < 0.00000171 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 3.0 total cpu time spent up to now is 130.8 secs total energy = -1060.12702556 Ry Harris-Foulkes estimate = -1060.12702580 Ry estimated scf accuracy < 0.00000062 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-10, avg # of iterations = 2.1 total cpu time spent up to now is 142.0 secs total energy = -1060.12702568 Ry Harris-Foulkes estimate = -1060.12702568 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-11, avg # of iterations = 2.1 total cpu time spent up to now is 152.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13419 PWs) bands (ev): -24.7061 -24.7061 -24.7023 -24.7023 -24.2276 -24.2276 -24.2015 -24.2015 -24.2015 -24.2015 -24.1850 -24.1850 -20.6846 -20.6846 -20.6384 -20.6384 -19.5110 -19.5110 -19.5098 -19.5098 -19.3978 -19.3978 -19.3881 -19.3881 -19.3875 -19.3875 -19.3863 -19.3863 -18.9918 -18.9918 -18.8869 -18.8869 -18.8777 -18.8777 -18.8777 -18.8777 -16.2681 -16.2681 -16.2405 -16.2405 -8.4082 -8.4082 -8.3765 -8.3765 -8.1750 -8.1750 -8.1351 -8.1351 -8.1229 -8.1229 -8.0970 -8.0970 -7.9891 -7.9891 -7.9815 -7.9815 -7.9239 -7.9239 -7.8570 -7.8570 -7.7602 -7.7602 -7.7417 -7.7417 -7.7350 -7.7350 -7.6818 -7.6818 -7.6301 -7.6301 -7.6052 -7.6052 -7.5475 -7.5475 -7.5418 -7.5418 -4.8238 -4.8238 -4.5614 -4.5614 -2.7460 -2.7460 -2.7408 -2.7408 -2.6354 -2.6354 -2.6290 -2.6290 -2.6233 -2.6233 -2.6076 -2.6076 -1.6348 -1.6348 -1.6052 -1.6052 -1.5991 -1.5991 -1.4488 -1.4488 -1.3917 -1.3917 -1.3910 -1.3910 -0.8045 -0.8045 -0.7649 -0.7649 -0.7628 -0.7628 -0.5344 -0.5344 -0.0942 -0.0942 -0.0661 -0.0661 0.0671 0.0671 0.1255 0.1255 0.1286 0.1286 0.1644 0.1644 0.1899 0.1899 0.2275 0.2275 0.4255 0.4255 0.4601 0.4601 0.4702 0.4702 0.4820 0.4820 0.8257 0.8257 0.9159 0.9159 0.9331 0.9331 1.0223 1.0223 1.1942 1.1942 1.2101 1.2101 1.9940 1.9940 2.0321 2.0321 2.1987 2.1987 2.2086 2.2086 2.2530 2.2530 2.2710 2.2710 8.4631 8.4631 11.0862 11.0862 11.2351 11.2351 11.2364 11.2364 11.2377 11.2377 11.6296 11.6296 11.6336 11.6336 11.7106 11.7106 12.0381 12.0381 12.0689 12.0689 12.0980 12.0980 12.3124 12.3124 12.3629 12.3629 12.3644 12.3644 12.7414 12.7414 12.7457 12.7457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3478 ( 13464 PWs) bands (ev): -24.7049 -24.7049 -24.7018 -24.7018 -24.2260 -24.2260 -24.2004 -24.2004 -24.2004 -24.2004 -24.1841 -24.1841 -20.6921 -20.6921 -20.6278 -20.6278 -19.5161 -19.5161 -19.5150 -19.5150 -19.4105 -19.4105 -19.4014 -19.4014 -19.3765 -19.3765 -19.3753 -19.3753 -18.9882 -18.9882 -18.8897 -18.8897 -18.8897 -18.8897 -18.8802 -18.8802 -16.2756 -16.2756 -16.2478 -16.2478 -8.3940 -8.3940 -8.3715 -8.3715 -8.1631 -8.1631 -8.1331 -8.1331 -8.0947 -8.0947 -8.0841 -8.0841 -7.9787 -7.9787 -7.9552 -7.9552 -7.9038 -7.9038 -7.8618 -7.8618 -7.7433 -7.7433 -7.7274 -7.7274 -7.7050 -7.7050 -7.6620 -7.6620 -7.6274 -7.6274 -7.6057 -7.6057 -7.5496 -7.5496 -7.5365 -7.5365 -4.7787 -4.7787 -4.5771 -4.5771 -2.7084 -2.7084 -2.6867 -2.6867 -2.6828 -2.6828 -2.6336 -2.6336 -2.6268 -2.6268 -2.5953 -2.5953 -1.6246 -1.6246 -1.5031 -1.5031 -1.4998 -1.4998 -1.4724 -1.4724 -1.4620 -1.4620 -1.4331 -1.4331 -0.8257 -0.8257 -0.8220 -0.8220 -0.7669 -0.7669 -0.5525 -0.5525 -0.0264 -0.0264 -0.0254 -0.0254 -0.0008 -0.0008 0.1236 0.1236 0.1397 0.1397 0.1549 0.1549 0.1734 0.1734 0.1845 0.1845 0.2221 0.2221 0.3487 0.3487 0.4535 0.4535 0.4753 0.4753 0.8499 0.8499 0.8521 0.8521 0.8722 0.8722 1.0260 1.0260 1.1293 1.1293 1.1481 1.1481 1.9809 1.9809 2.0224 2.0224 2.0769 2.0769 2.0821 2.0821 2.2316 2.2316 2.2630 2.2630 8.9687 8.9687 11.2136 11.2136 11.3515 11.3515 11.4811 11.4811 11.4834 11.4834 11.5147 11.5147 11.6399 11.6399 11.6438 11.6438 12.0132 12.0132 12.1097 12.1097 12.3039 12.3040 12.4376 12.4376 12.6139 12.6139 12.6162 12.6163 12.9682 12.9685 12.9746 12.9749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6955 ( 13432 PWs) bands (ev): -24.7038 -24.7038 -24.7012 -24.7012 -24.2243 -24.2243 -24.1992 -24.1992 -24.1992 -24.1992 -24.1831 -24.1831 -20.6996 -20.6996 -20.6169 -20.6169 -19.5213 -19.5213 -19.5201 -19.5201 -19.4327 -19.4327 -19.4047 -19.4047 -19.3647 -19.3647 -19.3635 -19.3635 -18.9851 -18.9851 -18.9024 -18.9024 -18.9023 -18.9023 -18.8738 -18.8738 -16.2830 -16.2830 -16.2550 -16.2550 -8.3818 -8.3818 -8.3670 -8.3670 -8.1519 -8.1519 -8.1388 -8.1388 -8.0696 -8.0696 -8.0454 -8.0454 -7.9743 -7.9743 -7.9270 -7.9270 -7.8875 -7.8875 -7.8695 -7.8695 -7.7404 -7.7404 -7.6883 -7.6883 -7.6801 -7.6801 -7.6366 -7.6366 -7.6311 -7.6311 -7.6107 -7.6107 -7.5510 -7.5510 -7.5313 -7.5313 -4.7317 -4.7317 -4.5922 -4.5922 -2.8046 -2.8046 -2.6735 -2.6735 -2.6700 -2.6700 -2.5722 -2.5722 -2.5711 -2.5711 -2.5486 -2.5486 -1.6447 -1.6447 -1.5795 -1.5795 -1.5686 -1.5686 -1.4323 -1.4323 -1.3859 -1.3859 -1.3321 -1.3321 -0.8590 -0.8590 -0.8534 -0.8534 -0.7162 -0.7162 -0.5679 -0.5679 -0.1171 -0.1171 -0.0653 -0.0653 0.0120 0.0120 0.0493 0.0493 0.0507 0.0507 0.1424 0.1424 0.1538 0.1538 0.1579 0.1579 0.1838 0.1838 0.2665 0.2665 0.4736 0.4736 0.4922 0.4922 0.7740 0.7740 0.7969 0.7969 0.8716 0.8716 1.0290 1.0290 1.0708 1.0708 1.0915 1.0915 1.9332 1.9332 1.9519 1.9519 1.9914 1.9914 2.0125 2.0125 2.2220 2.2220 2.2550 2.2550 10.1064 10.1064 10.2532 10.2532 11.2805 11.2805 11.4563 11.4563 11.5241 11.5241 11.5272 11.5272 12.1992 12.1992 12.2730 12.2730 12.2815 12.2815 12.3667 12.3667 12.3677 12.3677 12.4028 12.4028 12.6095 12.6095 12.6541 12.6542 12.6846 12.6846 13.0358 13.0358 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13425 PWs) bands (ev): -24.7051 -24.7051 -24.7032 -24.7032 -24.2212 -24.2212 -24.2082 -24.2082 -24.1973 -24.1973 -24.1890 -24.1890 -20.6747 -20.6747 -20.6517 -20.6517 -19.4956 -19.4956 -19.4927 -19.4927 -19.4066 -19.4066 -19.4031 -19.4031 -19.3951 -19.3951 -19.3904 -19.3904 -18.9618 -18.9618 -18.9100 -18.9100 -18.8777 -18.8777 -18.8777 -18.8777 -16.2611 -16.2611 -16.2473 -16.2473 -8.4023 -8.4023 -8.3864 -8.3864 -8.1649 -8.1649 -8.1391 -8.1391 -8.1283 -8.1283 -8.1098 -8.1098 -7.9739 -7.9739 -7.9691 -7.9691 -7.9156 -7.9156 -7.8783 -7.8783 -7.7491 -7.7491 -7.7372 -7.7372 -7.7120 -7.7120 -7.6819 -7.6819 -7.6325 -7.6325 -7.6184 -7.6184 -7.5637 -7.5637 -7.5574 -7.5574 -4.7590 -4.7590 -4.6278 -4.6278 -2.7476 -2.7476 -2.7212 -2.7212 -2.6889 -2.6889 -2.6603 -2.6603 -2.6286 -2.6286 -2.6152 -2.6152 -1.5348 -1.5348 -1.4936 -1.4936 -1.4555 -1.4555 -1.4356 -1.4356 -1.3881 -1.3881 -1.3875 -1.3875 -0.9308 -0.9308 -0.8047 -0.8047 -0.7645 -0.7645 -0.7639 -0.7639 0.0333 0.0333 0.0642 0.0642 0.0974 0.0974 0.1164 0.1164 0.1241 0.1241 0.1772 0.1772 0.1834 0.1834 0.2106 0.2106 0.3512 0.3512 0.3903 0.3903 0.4233 0.4233 0.4410 0.4410 0.8873 0.8873 0.9581 0.9581 0.9768 0.9768 0.9912 0.9912 1.1706 1.1706 1.1812 1.1812 2.0487 2.0487 2.0881 2.0881 2.1594 2.1594 2.2069 2.2069 2.2096 2.2096 2.2242 2.2242 8.9417 8.9417 10.0906 10.0906 11.3593 11.3593 11.3861 11.3861 11.4262 11.4262 11.6011 11.6011 11.7288 11.7288 11.8339 11.8339 11.9254 11.9254 11.9818 11.9818 12.1082 12.1082 12.1723 12.1723 12.2883 12.2883 12.6364 12.6365 12.6764 12.6764 12.7153 12.7153 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3478 ( 13418 PWs) bands (ev): -24.7041 -24.7041 -24.7025 -24.7025 -24.2197 -24.2197 -24.2069 -24.2069 -24.1962 -24.1962 -24.1880 -24.1880 -20.6780 -20.6780 -20.6460 -20.6460 -19.5000 -19.5000 -19.4970 -19.4970 -19.4094 -19.4094 -19.4061 -19.4061 -19.3952 -19.3952 -19.3902 -19.3902 -18.9569 -18.9569 -18.9039 -18.9039 -18.8897 -18.8897 -18.8895 -18.8895 -16.2685 -16.2685 -16.2547 -16.2547 -8.3902 -8.3902 -8.3788 -8.3788 -8.1587 -8.1587 -8.1438 -8.1438 -8.0923 -8.0923 -8.0859 -8.0859 -7.9635 -7.9635 -7.9444 -7.9444 -7.9063 -7.9063 -7.8727 -7.8727 -7.7270 -7.7270 -7.7225 -7.7225 -7.6934 -7.6934 -7.6645 -7.6645 -7.6288 -7.6288 -7.6172 -7.6172 -7.5628 -7.5628 -7.5542 -7.5542 -4.7273 -4.7273 -4.6264 -4.6264 -2.7058 -2.7058 -2.7016 -2.7016 -2.6937 -2.6937 -2.6592 -2.6592 -2.6285 -2.6285 -2.6036 -2.6036 -1.5460 -1.5460 -1.4695 -1.4695 -1.4604 -1.4604 -1.4488 -1.4488 -1.3789 -1.3789 -1.3469 -1.3469 -0.9028 -0.9028 -0.8283 -0.8283 -0.8202 -0.8202 -0.7744 -0.7744 0.0231 0.0231 0.0439 0.0439 0.0743 0.0743 0.1102 0.1102 0.1425 0.1425 0.1659 0.1659 0.1761 0.1761 0.1800 0.1800 0.2074 0.2074 0.2703 0.2703 0.3966 0.3966 0.4160 0.4160 0.9076 0.9076 0.9153 0.9153 0.9358 0.9358 0.9980 0.9980 1.0933 1.0933 1.1085 1.1085 2.0316 2.0316 2.0740 2.0740 2.0804 2.0804 2.0902 2.0902 2.1719 2.1719 2.2007 2.2007 9.3947 9.3947 10.4128 10.4128 11.4500 11.4500 11.5516 11.5516 11.6655 11.6655 11.6698 11.6698 11.7448 11.7448 11.8506 11.8506 11.9897 11.9897 12.1316 12.1316 12.1658 12.1658 12.2148 12.2148 12.4975 12.4975 12.5372 12.5372 12.7035 12.7036 12.7397 12.7398 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.6955 ( 13452 PWs) bands (ev): -24.7031 -24.7031 -24.7018 -24.7018 -24.2181 -24.2181 -24.2056 -24.2056 -24.1951 -24.1951 -24.1871 -24.1871 -20.6814 -20.6814 -20.6402 -20.6402 -19.5043 -19.5043 -19.5008 -19.5008 -19.4257 -19.4257 -19.4117 -19.4117 -19.3862 -19.3862 -19.3819 -19.3819 -18.9523 -18.9523 -18.9023 -18.9023 -18.9023 -18.9023 -18.8976 -18.8976 -16.2759 -16.2759 -16.2620 -16.2620 -8.3797 -8.3797 -8.3723 -8.3723 -8.1509 -8.1509 -8.1444 -8.1444 -8.0650 -8.0650 -8.0537 -8.0537 -7.9502 -7.9502 -7.9241 -7.9241 -7.8851 -7.8851 -7.8784 -7.8784 -7.7161 -7.7161 -7.6924 -7.6924 -7.6701 -7.6701 -7.6473 -7.6473 -7.6305 -7.6305 -7.6188 -7.6188 -7.5631 -7.5631 -7.5525 -7.5525 -4.6922 -4.6922 -4.6221 -4.6221 -2.7535 -2.7535 -2.6934 -2.6934 -2.6895 -2.6895 -2.6288 -2.6288 -2.5782 -2.5782 -2.5776 -2.5776 -1.5585 -1.5585 -1.5241 -1.5241 -1.5128 -1.5128 -1.4452 -1.4452 -1.2469 -1.2469 -1.2405 -1.2405 -0.9124 -0.9124 -0.9043 -0.9043 -0.8505 -0.8505 -0.7615 -0.7615 -0.0435 -0.0435 -0.0349 -0.0349 0.0051 0.0051 0.0877 0.0877 0.1112 0.1112 0.1345 0.1345 0.1533 0.1533 0.1573 0.1573 0.1663 0.1663 0.1893 0.1893 0.4138 0.4138 0.4301 0.4301 0.8605 0.8605 0.8863 0.8863 0.9287 0.9287 1.0068 1.0068 1.0219 1.0219 1.0413 1.0413 1.9445 1.9445 1.9523 1.9523 2.0440 2.0440 2.0724 2.0724 2.1615 2.1615 2.1938 2.1938 10.3899 10.3899 10.5686 10.5686 11.0118 11.0118 11.2255 11.2255 11.6011 11.6011 11.7029 11.7029 12.0275 12.0275 12.1054 12.1054 12.2669 12.2669 12.4396 12.4396 12.4597 12.4597 12.4631 12.4631 12.4822 12.4822 12.5669 12.5669 12.6136 12.6137 12.7311 12.7312 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13425 PWs) bands (ev): -24.7045 -24.7045 -24.7036 -24.7036 -24.2155 -24.2155 -24.2048 -24.2048 -24.2020 -24.2020 -24.1937 -24.1937 -20.6700 -20.6700 -20.6586 -20.6586 -19.5069 -19.5069 -19.4921 -19.4921 -19.4050 -19.4050 -19.3941 -19.3941 -19.3916 -19.3916 -19.3867 -19.3867 -18.9512 -18.9512 -18.9249 -18.9249 -18.8777 -18.8777 -18.8777 -18.8777 -16.2576 -16.2576 -16.2507 -16.2507 -8.4010 -8.4010 -8.3930 -8.3930 -8.1608 -8.1608 -8.1479 -8.1479 -8.1254 -8.1254 -8.1164 -8.1164 -7.9586 -7.9586 -7.9503 -7.9503 -7.9201 -7.9201 -7.8954 -7.8954 -7.7353 -7.7353 -7.7197 -7.7197 -7.7098 -7.7098 -7.6850 -7.6850 -7.6347 -7.6347 -7.6256 -7.6256 -7.5772 -7.5772 -7.5718 -7.5718 -4.7292 -4.7292 -4.6638 -4.6638 -2.7419 -2.7419 -2.7277 -2.7277 -2.6907 -2.6907 -2.6490 -2.6490 -2.6256 -2.6256 -2.6190 -2.6190 -1.5377 -1.5377 -1.4777 -1.4777 -1.4356 -1.4356 -1.4224 -1.4224 -1.3851 -1.3851 -1.3833 -1.3833 -0.9035 -0.9035 -0.7648 -0.7648 -0.7643 -0.7643 -0.7130 -0.7130 -0.1399 -0.1399 -0.0293 -0.0293 0.0821 0.0821 0.1253 0.1253 0.1372 0.1372 0.1661 0.1661 0.1859 0.1859 0.2021 0.2021 0.3774 0.3774 0.4237 0.4237 0.4397 0.4397 0.4703 0.4703 0.9153 0.9153 0.9218 0.9218 0.9657 0.9657 0.9745 0.9745 1.1773 1.1773 1.2043 1.2043 2.0066 2.0066 2.0633 2.0633 2.1797 2.1797 2.2053 2.2053 2.2161 2.2161 2.2548 2.2548 9.3621 9.3621 10.2779 10.2779 10.5406 10.5407 11.1417 11.1417 11.4243 11.4243 11.6226 11.6226 11.6913 11.6913 11.8350 11.8350 11.8419 11.8419 12.0815 12.0815 12.2692 12.2692 12.4016 12.4016 12.4369 12.4370 12.5187 12.5187 12.6167 12.6167 12.8173 12.8173 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3478 ( 13440 PWs) bands (ev): -24.7036 -24.7036 -24.7028 -24.7028 -24.2140 -24.2140 -24.2033 -24.2033 -24.2011 -24.2011 -24.1927 -24.1927 -20.6711 -20.6711 -20.6552 -20.6552 -19.5120 -19.5120 -19.4965 -19.4965 -19.4087 -19.4087 -19.4050 -19.4050 -19.3928 -19.3928 -19.3756 -19.3756 -18.9460 -18.9460 -18.9190 -18.9190 -18.8898 -18.8898 -18.8897 -18.8897 -16.2650 -16.2650 -16.2580 -16.2580 -8.3895 -8.3895 -8.3837 -8.3837 -8.1569 -8.1569 -8.1493 -8.1493 -8.0924 -8.0924 -8.0888 -8.0888 -7.9493 -7.9493 -7.9330 -7.9330 -7.9091 -7.9091 -7.8836 -7.8836 -7.7181 -7.7181 -7.7110 -7.7110 -7.6874 -7.6874 -7.6653 -7.6653 -7.6334 -7.6334 -7.6250 -7.6250 -7.5738 -7.5738 -7.5672 -7.5672 -4.7006 -4.7006 -4.6501 -4.6501 -2.7064 -2.7064 -2.6870 -2.6870 -2.6815 -2.6815 -2.6521 -2.6521 -2.6472 -2.6472 -2.6203 -2.6203 -1.4868 -1.4868 -1.4818 -1.4818 -1.4596 -1.4596 -1.4406 -1.4406 -1.4269 -1.4269 -1.3383 -1.3383 -0.8630 -0.8630 -0.8280 -0.8280 -0.8226 -0.8226 -0.6684 -0.6684 -0.0758 -0.0758 -0.0243 -0.0243 0.0414 0.0414 0.0802 0.0802 0.1051 0.1051 0.1638 0.1638 0.1718 0.1718 0.1813 0.1813 0.2479 0.2479 0.2877 0.2877 0.4044 0.4044 0.4565 0.4565 0.8688 0.8688 0.9246 0.9246 0.9471 0.9471 0.9835 0.9835 1.0978 1.0978 1.1368 1.1368 1.9987 1.9987 2.0492 2.0492 2.0802 2.0802 2.0917 2.0917 2.1839 2.1839 2.2443 2.2443 9.7746 9.7746 10.5978 10.5978 10.8293 10.8293 11.4157 11.4157 11.6919 11.6919 11.7462 11.7462 11.7945 11.7945 11.8500 11.8500 11.8891 11.8891 12.0110 12.0110 12.0803 12.0803 12.1442 12.1442 12.5467 12.5467 12.5779 12.5779 12.6496 12.6497 12.7208 12.7209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.6955 ( 13432 PWs) bands (ev): -24.7027 -24.7027 -24.7021 -24.7021 -24.2125 -24.2125 -24.2017 -24.2017 -24.2002 -24.2002 -24.1916 -24.1916 -20.6723 -20.6723 -20.6517 -20.6517 -19.5172 -19.5172 -19.5006 -19.5006 -19.4221 -19.4221 -19.4151 -19.4151 -19.3841 -19.3841 -19.3639 -19.3639 -18.9412 -18.9412 -18.9133 -18.9133 -18.9024 -18.9024 -18.9023 -18.9023 -16.2723 -16.2723 -16.2654 -16.2654 -8.3795 -8.3795 -8.3758 -8.3758 -8.1517 -8.1517 -8.1485 -8.1485 -8.0610 -8.0610 -8.0553 -8.0553 -7.9372 -7.9372 -7.9213 -7.9213 -7.8862 -7.8862 -7.8823 -7.8823 -7.6990 -7.6990 -7.6869 -7.6869 -7.6694 -7.6694 -7.6538 -7.6538 -7.6334 -7.6334 -7.6290 -7.6290 -7.5714 -7.5714 -7.5636 -7.5636 -4.6684 -4.6684 -4.6332 -4.6332 -2.7199 -2.7199 -2.6979 -2.6979 -2.6849 -2.6849 -2.6555 -2.6555 -2.5839 -2.5839 -2.5837 -2.5837 -1.5588 -1.5588 -1.5122 -1.5122 -1.4870 -1.4870 -1.4306 -1.4306 -1.3688 -1.3688 -1.2554 -1.2554 -0.9101 -0.9101 -0.8581 -0.8581 -0.7920 -0.7920 -0.6088 -0.6088 -0.0947 -0.0947 -0.0773 -0.0773 -0.0226 -0.0226 0.0134 0.0134 0.0912 0.0912 0.1244 0.1244 0.1419 0.1419 0.1548 0.1548 0.1650 0.1650 0.2153 0.2153 0.4100 0.4100 0.4567 0.4567 0.8064 0.8064 0.8892 0.8892 0.9610 0.9610 0.9949 0.9949 1.0234 1.0234 1.0749 1.0749 1.9463 1.9463 1.9523 1.9523 2.0050 2.0050 2.0611 2.0611 2.1757 2.1757 2.2372 2.2372 10.6545 10.6545 10.8442 10.8442 11.1487 11.1487 11.3878 11.3878 11.4073 11.4073 11.4556 11.4556 11.7982 11.7982 11.8684 11.8684 12.3032 12.3032 12.3471 12.3472 12.4313 12.4313 12.4587 12.4587 12.5127 12.5127 12.5166 12.5166 12.6308 12.6311 12.6327 12.6327 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.6140 ev ! total energy = -1060.12702568 Ry Harris-Foulkes estimate = -1060.12702568 Ry estimated scf accuracy < 6.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -493.34791837 Ry hartree contribution = 329.77766119 Ry xc contribution = -216.04089102 Ry ewald contribution = -680.51587748 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file K3SiF7.save init_run : 8.32s CPU 5.19s WALL ( 1 calls) electrons : 197.47s CPU 145.11s WALL ( 1 calls) Called by init_run: wfcinit : 6.04s CPU 3.80s WALL ( 1 calls) potinit : 0.24s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 156.43s CPU 122.66s WALL ( 10 calls) sum_band : 32.90s CPU 17.56s WALL ( 10 calls) v_of_rho : 0.36s CPU 0.18s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.33s CPU 0.17s WALL ( 11 calls) newd : 7.89s CPU 4.77s WALL ( 11 calls) mix_rho : 0.37s CPU 0.19s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.65s CPU 0.32s WALL ( 189 calls) cegterg : 148.98s CPU 118.77s WALL ( 90 calls) Called by sum_band: sum_band:bec : 3.61s CPU 1.85s WALL ( 90 calls) addusdens : 3.92s CPU 2.59s WALL ( 10 calls) Called by *egterg: h_psi : 88.26s CPU 57.54s WALL ( 518 calls) s_psi : 9.22s CPU 8.37s WALL ( 518 calls) g_psi : 0.13s CPU 0.14s WALL ( 419 calls) cdiaghg : 37.33s CPU 37.84s WALL ( 509 calls) cegterg:over : 6.16s CPU 6.14s WALL ( 419 calls) cegterg:upda : 5.12s CPU 5.12s WALL ( 419 calls) cegterg:last : 1.95s CPU 1.96s WALL ( 90 calls) cdiaghg:chol : 2.41s CPU 2.54s WALL ( 509 calls) cdiaghg:inve : 1.96s CPU 1.88s WALL ( 509 calls) cdiaghg:para : 3.44s CPU 3.56s WALL ( 1018 calls) Called by h_psi: h_psi:vloc : 67.27s CPU 40.85s WALL ( 518 calls) h_psi:vnl : 20.46s CPU 16.30s WALL ( 518 calls) add_vuspsi : 9.97s CPU 8.12s WALL ( 518 calls) General routines calbec : 17.68s CPU 11.83s WALL ( 608 calls) fft : 0.98s CPU 0.54s WALL ( 325 calls) ffts : 0.12s CPU 0.06s WALL ( 84 calls) fftw : 77.40s CPU 45.07s WALL ( 221108 calls) interpolate : 0.24s CPU 0.13s WALL ( 84 calls) Parallel routines fft_scatter : 29.23s CPU 19.47s WALL ( 221517 calls) PWSCF : 3m31.54s CPU 2m38.06s WALL This run was terminated on: 19:40:51 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=