Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 6:53:24 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 39 27 7 2735 1551 223 Max 40 28 9 2740 1583 232 Sum 2839 1945 535 197031 113031 16191 bravais-lattice index = 14 lattice parameter (alat) = 12.1453 a.u. unit-cell volume = 2517.8395 (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 = 48.0000 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)= 12.145269 celldm(2)= 1.000000 celldm(3)= 1.622841 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 1.622841 ) 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 0.616203 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 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 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients 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 Sn 14.00 118.71000 Sn( 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 ) ( -0.8114206 ) 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 ) ( 0.8114206 ) 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 ) ( -0.8114206 ) 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 ) ( -0.8114206 ) 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 ) ( 0.8114206 ) 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 ) ( 0.8114206 ) 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 ) ( 0.8114206 ) 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 ) ( -0.8114206 ) 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 ) ( 0.8114206 ) 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 ) ( 0.8114206 ) 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 ) ( -0.8114206 ) 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 ) ( -0.8114206 ) 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 0.2054011), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2054011), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2054011), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2054011), 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: 197031 G-vectors FFT dimensions: ( 72, 72, 108) Smooth grid: 113031 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.06 Mb ( 390, 178) NL pseudopotentials 1.21 Mb ( 195, 408) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2740) G-vector shells 0.01 Mb ( 1348) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.24 Mb ( 390, 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= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 147.91591, renormalised to 148.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 61.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.58E-05, avg # of iterations = 8.4 total cpu time spent up to now is 32.4 secs total energy = -1538.60430468 Ry Harris-Foulkes estimate = -1538.62874218 Ry estimated scf accuracy < 0.06401232 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-05, avg # of iterations = 2.2 total cpu time spent up to now is 40.7 secs total energy = -1538.61203270 Ry Harris-Foulkes estimate = -1538.61389672 Ry estimated scf accuracy < 0.00576375 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-06, avg # of iterations = 8.1 total cpu time spent up to now is 53.4 secs total energy = -1538.61274628 Ry Harris-Foulkes estimate = -1538.61353902 Ry estimated scf accuracy < 0.00147794 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.99E-07, avg # of iterations = 4.1 total cpu time spent up to now is 62.5 secs total energy = -1538.61312695 Ry Harris-Foulkes estimate = -1538.61344647 Ry estimated scf accuracy < 0.00071682 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-07, avg # of iterations = 2.0 total cpu time spent up to now is 69.4 secs total energy = -1538.61327240 Ry Harris-Foulkes estimate = -1538.61327870 Ry estimated scf accuracy < 0.00001499 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 3.0 total cpu time spent up to now is 77.4 secs total energy = -1538.61327751 Ry Harris-Foulkes estimate = -1538.61327747 Ry estimated scf accuracy < 0.00000106 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-10, avg # of iterations = 3.0 total cpu time spent up to now is 86.0 secs total energy = -1538.61327782 Ry Harris-Foulkes estimate = -1538.61327783 Ry estimated scf accuracy < 0.00000011 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-11, avg # of iterations = 2.6 total cpu time spent up to now is 94.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14233 PWs) bands (ev): -22.8038 -22.8038 -22.7960 -22.7960 -22.7831 -22.7831 -22.7754 -22.7754 -13.8417 -13.8417 -13.8403 -13.8403 -13.8219 -13.8219 -13.8180 -13.8180 -13.7990 -13.7990 -13.7962 -13.7962 -13.7761 -13.7761 -13.7715 -13.7715 -13.7687 -13.7687 -13.7665 -13.7665 -13.7639 -13.7639 -13.7604 -13.7604 -13.7103 -13.7103 -13.7097 -13.7097 -13.6822 -13.6822 -13.6773 -13.6773 -12.8323 -12.8323 -12.8314 -12.8314 -12.8190 -12.8190 -12.8151 -12.8151 -12.7964 -12.7964 -12.7868 -12.7868 -12.7701 -12.7701 -12.7533 -12.7533 -12.7518 -12.7518 -12.7472 -12.7472 -12.7232 -12.7232 -12.7216 -12.7216 -12.7142 -12.7142 -12.7139 -12.7139 -12.7133 -12.7133 -12.6995 -12.6995 -12.6809 -12.6809 -12.6778 -12.6778 -12.6466 -12.6466 -12.6451 -12.6451 -12.6355 -12.6355 -12.6259 -12.6259 -12.6222 -12.6222 -12.6127 -12.6127 -6.5479 -6.5479 -6.5361 -6.5361 -6.5080 -6.5080 -6.4545 -6.4545 -6.3049 -6.3049 -6.2913 -6.2913 -6.2834 -6.2834 -6.2535 -6.2535 -6.2156 -6.2156 -6.1898 -6.1898 -6.1893 -6.1893 -6.1709 -6.1709 -1.7092 -1.7092 -0.9845 -0.9845 0.7167 0.7167 2.0938 2.0938 2.4330 2.4330 2.4564 2.4564 2.7514 2.7514 2.7565 2.7565 3.8804 3.8804 5.1378 5.1378 5.5345 5.5345 5.7896 5.7896 5.9745 5.9745 6.0317 6.0317 6.2055 6.2055 6.2335 6.2335 6.3970 6.3970 7.6180 7.6180 8.6733 8.6733 8.6889 8.6889 9.1619 9.1619 9.4108 9.4108 9.9935 9.9935 10.0925 10.0925 10.2109 10.2109 11.5963 11.5963 11.6892 11.6892 12.1326 12.1326 12.1471 12.1471 12.2471 12.2471 12.3827 12.3827 12.4521 12.4521 12.4835 12.4835 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 0.2054 ( 14168 PWs) bands (ev): -22.8023 -22.8023 -22.7986 -22.7986 -22.7805 -22.7805 -22.7768 -22.7768 -13.8414 -13.8414 -13.8406 -13.8406 -13.8209 -13.8209 -13.8190 -13.8190 -13.7983 -13.7983 -13.7969 -13.7969 -13.7746 -13.7746 -13.7712 -13.7712 -13.7696 -13.7696 -13.7659 -13.7659 -13.7644 -13.7644 -13.7616 -13.7616 -13.7101 -13.7101 -13.7098 -13.7098 -13.6809 -13.6809 -13.6785 -13.6785 -12.8321 -12.8321 -12.8316 -12.8316 -12.8182 -12.8182 -12.8162 -12.8162 -12.7940 -12.7940 -12.7891 -12.7891 -12.7670 -12.7670 -12.7592 -12.7592 -12.7509 -12.7509 -12.7486 -12.7486 -12.7223 -12.7223 -12.7193 -12.7193 -12.7153 -12.7153 -12.7131 -12.7131 -12.7043 -12.7043 -12.6975 -12.6975 -12.6909 -12.6909 -12.6862 -12.6862 -12.6418 -12.6418 -12.6365 -12.6365 -12.6338 -12.6338 -12.6257 -12.6257 -12.6236 -12.6236 -12.6187 -12.6187 -6.5462 -6.5462 -6.5413 -6.5413 -6.4922 -6.4922 -6.4665 -6.4665 -6.3001 -6.3001 -6.2895 -6.2895 -6.2813 -6.2813 -6.2625 -6.2625 -6.2100 -6.2100 -6.1968 -6.1968 -6.1844 -6.1844 -6.1750 -6.1750 -1.5767 -1.5767 -1.2357 -1.2357 1.1399 1.1399 1.8210 1.8210 2.5034 2.5034 2.5234 2.5234 2.6613 2.6613 2.6724 2.6724 3.9345 3.9345 4.2947 4.2947 5.8216 5.8216 5.9141 5.9141 5.9910 5.9910 6.0483 6.0483 6.7167 6.7167 6.7244 6.7244 6.8375 6.8375 7.5000 7.5000 7.6873 7.6873 7.7777 7.7777 9.6644 9.6644 10.1282 10.1282 10.2247 10.2247 10.2506 10.2506 10.6848 10.6848 10.7823 10.7823 11.0204 11.0204 11.1007 11.1007 12.1171 12.1171 12.5752 12.5752 12.6244 12.6244 12.8062 12.8062 13.0065 13.0065 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14145 PWs) bands (ev): -22.8011 -22.8011 -22.7934 -22.7934 -22.7857 -22.7857 -22.7780 -22.7780 -13.8350 -13.8350 -13.8338 -13.8338 -13.8158 -13.8158 -13.8135 -13.8135 -13.7966 -13.7966 -13.7941 -13.7941 -13.7761 -13.7761 -13.7737 -13.7737 -13.7700 -13.7700 -13.7674 -13.7674 -13.7647 -13.7647 -13.7617 -13.7617 -13.7111 -13.7111 -13.7087 -13.7087 -13.6821 -13.6821 -13.6771 -13.6771 -12.8244 -12.8244 -12.8233 -12.8233 -12.8121 -12.8121 -12.8062 -12.8062 -12.7897 -12.7897 -12.7840 -12.7840 -12.7676 -12.7676 -12.7573 -12.7573 -12.7466 -12.7466 -12.7457 -12.7457 -12.7286 -12.7286 -12.7247 -12.7247 -12.7233 -12.7233 -12.7193 -12.7193 -12.7123 -12.7123 -12.7042 -12.7042 -12.6999 -12.6999 -12.6898 -12.6898 -12.6468 -12.6468 -12.6455 -12.6455 -12.6401 -12.6401 -12.6290 -12.6290 -12.6233 -12.6233 -12.6180 -12.6180 -6.5457 -6.5457 -6.5357 -6.5357 -6.5125 -6.5125 -6.4747 -6.4747 -6.3058 -6.3058 -6.2902 -6.2902 -6.2875 -6.2875 -6.2397 -6.2397 -6.2249 -6.2249 -6.1926 -6.1926 -6.1831 -6.1831 -6.1713 -6.1713 -1.4707 -1.4707 -0.7554 -0.7554 0.7991 0.7991 0.9206 0.9206 1.4592 1.4592 2.3220 2.3220 2.5835 2.5835 3.2826 3.2826 4.9530 4.9530 5.3106 5.3106 5.6636 5.6636 5.7174 5.7174 6.2538 6.2538 6.3241 6.3241 6.5482 6.5482 6.6937 6.6937 6.8945 6.8945 7.7613 7.7613 8.7112 8.7112 8.7189 8.7189 8.9911 8.9911 9.2798 9.2798 10.6367 10.6367 10.6992 10.6992 10.9889 10.9889 11.0466 11.0466 11.0778 11.0778 11.3033 11.3033 11.5280 11.5280 11.7004 11.7004 11.7765 11.7765 12.1556 12.1556 12.2178 12.2178 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 0.2054 ( 14146 PWs) bands (ev): -22.7998 -22.7998 -22.7962 -22.7962 -22.7829 -22.7829 -22.7794 -22.7794 -13.8347 -13.8347 -13.8341 -13.8341 -13.8152 -13.8152 -13.8140 -13.8140 -13.7960 -13.7960 -13.7948 -13.7948 -13.7752 -13.7752 -13.7738 -13.7738 -13.7693 -13.7693 -13.7671 -13.7671 -13.7653 -13.7653 -13.7631 -13.7631 -13.7104 -13.7104 -13.7093 -13.7093 -13.6808 -13.6808 -13.6783 -13.6783 -12.8241 -12.8241 -12.8235 -12.8235 -12.8108 -12.8108 -12.8078 -12.8078 -12.7883 -12.7883 -12.7854 -12.7854 -12.7652 -12.7652 -12.7601 -12.7601 -12.7464 -12.7464 -12.7462 -12.7462 -12.7291 -12.7291 -12.7272 -12.7272 -12.7199 -12.7199 -12.7144 -12.7144 -12.7118 -12.7118 -12.7047 -12.7047 -12.7023 -12.7023 -12.6953 -12.6953 -12.6446 -12.6446 -12.6418 -12.6418 -12.6369 -12.6369 -12.6275 -12.6275 -12.6251 -12.6251 -12.6231 -12.6231 -6.5437 -6.5437 -6.5392 -6.5392 -6.5013 -6.5013 -6.4829 -6.4829 -6.3054 -6.3054 -6.2984 -6.2984 -6.2730 -6.2730 -6.2515 -6.2515 -6.2152 -6.2152 -6.1993 -6.1993 -6.1805 -6.1805 -6.1740 -6.1740 -1.3416 -1.3416 -1.0060 -1.0060 0.9366 0.9366 0.9733 0.9733 1.7576 1.7576 2.3808 2.3808 2.5109 2.5109 2.6727 2.6727 4.9320 4.9320 4.9823 4.9823 5.8461 5.8461 6.1441 6.1441 6.3919 6.3919 6.4895 6.4895 6.5896 6.5896 6.9386 6.9386 7.0623 7.0623 7.5869 7.5869 7.8006 7.8006 8.4136 8.4136 9.4578 9.4578 10.1622 10.1622 10.2800 10.2800 10.5735 10.5735 10.7044 10.7044 10.9908 10.9908 11.2376 11.2376 11.2780 11.2780 11.3103 11.3103 11.3764 11.3764 11.8221 11.8221 11.9111 11.9111 12.1926 12.1926 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 0.1008 0.1008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14110 PWs) bands (ev): -22.7968 -22.7968 -22.7899 -22.7899 -22.7891 -22.7891 -22.7823 -22.7823 -13.8296 -13.8296 -13.8272 -13.8272 -13.8080 -13.8080 -13.8044 -13.8044 -13.7966 -13.7966 -13.7926 -13.7926 -13.7794 -13.7794 -13.7722 -13.7722 -13.7720 -13.7720 -13.7688 -13.7688 -13.7678 -13.7678 -13.7621 -13.7621 -13.7120 -13.7120 -13.7078 -13.7078 -13.6820 -13.6820 -13.6769 -13.6769 -12.8203 -12.8203 -12.8159 -12.8159 -12.7948 -12.7948 -12.7899 -12.7899 -12.7841 -12.7841 -12.7746 -12.7746 -12.7671 -12.7671 -12.7513 -12.7513 -12.7494 -12.7494 -12.7438 -12.7438 -12.7383 -12.7383 -12.7354 -12.7354 -12.7310 -12.7310 -12.7252 -12.7252 -12.7251 -12.7251 -12.7164 -12.7164 -12.7109 -12.7109 -12.6964 -12.6964 -12.6503 -12.6503 -12.6466 -12.6466 -12.6436 -12.6436 -12.6297 -12.6297 -12.6254 -12.6254 -12.6216 -12.6216 -6.5414 -6.5414 -6.5304 -6.5304 -6.5207 -6.5207 -6.4974 -6.4974 -6.3142 -6.3142 -6.2904 -6.2904 -6.2756 -6.2756 -6.2469 -6.2469 -6.2228 -6.2228 -6.1891 -6.1891 -6.1835 -6.1835 -6.1698 -6.1698 -1.0901 -1.0901 -0.3602 -0.3602 0.3381 0.3381 0.3609 0.3609 0.8850 0.8850 2.2163 2.2163 2.4425 2.4425 3.5166 3.5166 5.0595 5.0595 5.2933 5.2933 5.5886 5.5886 5.5994 5.5994 6.3205 6.3205 7.0879 7.0879 7.7654 7.7654 7.9640 7.9640 8.5730 8.5730 8.6129 8.6129 8.7145 8.7145 8.7785 8.7785 8.8418 8.8418 8.8965 8.8965 9.1655 9.1655 9.5679 9.5679 9.6875 9.6875 9.7254 9.7254 10.1400 10.1400 11.3293 11.3293 11.5812 11.5812 12.0668 12.0668 12.1185 12.1186 12.3330 12.3330 12.5151 12.5151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2054 ( 14134 PWs) bands (ev): -22.7958 -22.7958 -22.7932 -22.7932 -22.7859 -22.7859 -22.7832 -22.7832 -13.8290 -13.8290 -13.8278 -13.8278 -13.8071 -13.8071 -13.8053 -13.8053 -13.7957 -13.7957 -13.7937 -13.7937 -13.7775 -13.7775 -13.7739 -13.7739 -13.7711 -13.7711 -13.7691 -13.7691 -13.7670 -13.7670 -13.7637 -13.7637 -13.7108 -13.7108 -13.7087 -13.7087 -13.6806 -13.6806 -13.6781 -13.6781 -12.8192 -12.8192 -12.8170 -12.8170 -12.7943 -12.7943 -12.7921 -12.7921 -12.7812 -12.7812 -12.7767 -12.7767 -12.7633 -12.7633 -12.7564 -12.7564 -12.7470 -12.7470 -12.7418 -12.7418 -12.7394 -12.7394 -12.7361 -12.7361 -12.7324 -12.7324 -12.7284 -12.7284 -12.7216 -12.7216 -12.7181 -12.7181 -12.7070 -12.7070 -12.7000 -12.7000 -12.6473 -12.6473 -12.6457 -12.6457 -12.6402 -12.6402 -12.6294 -12.6294 -12.6280 -12.6280 -12.6245 -12.6245 -6.5382 -6.5382 -6.5328 -6.5328 -6.5142 -6.5142 -6.5026 -6.5026 -6.3117 -6.3117 -6.3007 -6.3007 -6.2661 -6.2661 -6.2494 -6.2494 -6.2175 -6.2175 -6.1997 -6.1997 -6.1779 -6.1779 -6.1720 -6.1720 -0.9590 -0.9590 -0.6107 -0.6107 0.2428 0.2428 0.2942 0.2942 1.5834 1.5834 2.2678 2.2678 2.3803 2.3803 2.7444 2.7444 4.9980 4.9980 5.0064 5.0064 5.8341 5.8341 6.5894 6.5894 6.6192 6.6192 6.9082 6.9082 7.3566 7.3566 7.9600 7.9600 8.4564 8.4564 8.5900 8.5900 8.6154 8.6154 8.6765 8.6765 8.7652 8.7652 8.8020 8.8020 9.2173 9.2173 9.3732 9.3732 9.9019 9.9019 9.9930 9.9930 10.5652 10.5652 10.9411 10.9411 11.4725 11.4725 11.5653 11.5653 12.1860 12.1860 12.3966 12.3966 12.7790 12.7790 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 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14129 PWs) bands (ev): -22.7968 -22.7968 -22.7899 -22.7899 -22.7891 -22.7891 -22.7823 -22.7823 -13.8268 -13.8268 -13.8252 -13.8252 -13.8129 -13.8129 -13.8081 -13.8081 -13.7956 -13.7956 -13.7905 -13.7905 -13.7775 -13.7775 -13.7754 -13.7754 -13.7711 -13.7711 -13.7692 -13.7692 -13.7655 -13.7655 -13.7631 -13.7631 -13.7119 -13.7119 -13.7078 -13.7078 -13.6820 -13.6820 -13.6769 -13.6769 -12.8205 -12.8205 -12.8138 -12.8138 -12.7997 -12.7997 -12.7951 -12.7951 -12.7818 -12.7818 -12.7714 -12.7714 -12.7670 -12.7670 -12.7568 -12.7568 -12.7498 -12.7498 -12.7403 -12.7403 -12.7355 -12.7355 -12.7302 -12.7302 -12.7292 -12.7292 -12.7249 -12.7249 -12.7203 -12.7203 -12.7154 -12.7154 -12.7092 -12.7092 -12.7087 -12.7087 -12.6492 -12.6492 -12.6461 -12.6461 -12.6449 -12.6449 -12.6298 -12.6298 -12.6247 -12.6247 -12.6228 -12.6228 -6.5416 -6.5416 -6.5331 -6.5331 -6.5199 -6.5199 -6.4951 -6.4951 -6.3218 -6.3218 -6.2818 -6.2818 -6.2754 -6.2754 -6.2430 -6.2430 -6.2236 -6.2236 -6.1975 -6.1975 -6.1834 -6.1834 -6.1661 -6.1661 -1.1115 -1.1115 -0.3398 -0.3398 0.2443 0.2443 0.5554 0.5554 0.8834 0.8834 2.1071 2.1071 2.2129 2.2129 3.6103 3.6103 5.4737 5.4737 5.5453 5.5453 5.9254 5.9254 5.9939 5.9939 6.2601 6.2601 6.4886 6.4886 6.6791 6.6791 7.5633 7.5633 8.1403 8.1403 8.1770 8.1770 8.3987 8.3987 8.8080 8.8080 8.8485 8.8485 9.3015 9.3015 9.4349 9.4349 9.8436 9.8436 10.8876 10.8876 11.0520 11.0520 11.0982 11.0982 11.2075 11.2075 11.5695 11.5695 11.8884 11.8884 12.0528 12.0528 12.0626 12.0627 12.1519 12.1519 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 0.2517 0.2517 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2054 ( 14136 PWs) bands (ev): -22.7958 -22.7958 -22.7932 -22.7932 -22.7859 -22.7859 -22.7832 -22.7832 -13.8267 -13.8267 -13.8252 -13.8252 -13.8128 -13.8128 -13.8080 -13.8080 -13.7957 -13.7957 -13.7908 -13.7908 -13.7765 -13.7765 -13.7750 -13.7750 -13.7704 -13.7704 -13.7696 -13.7696 -13.7659 -13.7659 -13.7645 -13.7645 -13.7108 -13.7108 -13.7087 -13.7087 -13.6806 -13.6806 -13.6781 -13.6781 -12.8205 -12.8205 -12.8137 -12.8137 -12.7998 -12.7998 -12.7946 -12.7946 -12.7815 -12.7815 -12.7732 -12.7732 -12.7639 -12.7639 -12.7579 -12.7579 -12.7493 -12.7493 -12.7401 -12.7401 -12.7378 -12.7378 -12.7329 -12.7329 -12.7277 -12.7277 -12.7260 -12.7260 -12.7183 -12.7183 -12.7145 -12.7145 -12.7109 -12.7109 -12.7088 -12.7088 -12.6479 -12.6479 -12.6454 -12.6454 -12.6403 -12.6403 -12.6288 -12.6288 -12.6283 -12.6283 -12.6252 -12.6252 -6.5398 -6.5398 -6.5334 -6.5334 -6.5145 -6.5145 -6.4998 -6.4998 -6.3219 -6.3219 -6.2880 -6.2880 -6.2718 -6.2718 -6.2383 -6.2382 -6.2227 -6.2227 -6.1983 -6.1983 -6.1893 -6.1893 -6.1649 -6.1649 -0.9790 -0.9790 -0.6218 -0.6218 0.2818 0.2818 0.3784 0.3784 1.5997 1.5997 2.1203 2.1203 2.1732 2.1732 2.7767 2.7767 5.6498 5.6498 5.8081 5.8081 5.9359 5.9359 6.0776 6.0776 6.3457 6.3457 6.6085 6.6085 7.1664 7.1664 7.3266 7.3266 7.4186 7.4186 8.3472 8.3472 8.4777 8.4777 8.6619 8.6619 8.9386 8.9386 9.3266 9.3266 9.5788 9.5788 9.8014 9.8014 10.7953 10.7953 11.0474 11.0474 11.0967 11.0967 11.2707 11.2707 11.4575 11.4575 11.5304 11.5304 11.9199 11.9199 12.1170 12.1170 12.2012 12.2012 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 0.9365 0.9365 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.3839 ev ! total energy = -1538.61327784 Ry Harris-Foulkes estimate = -1538.61327785 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -629.85951134 Ry hartree contribution = 399.06827122 Ry xc contribution = -429.62998711 Ry ewald contribution = -878.19161626 Ry smearing contrib. (-TS) = -0.00043435 Ry convergence has been achieved in 8 iterations Writing output data file KSn2.save init_run : 3.00s CPU 3.10s WALL ( 1 calls) electrons : 84.95s CPU 86.96s WALL ( 1 calls) Called by init_run: wfcinit : 2.57s CPU 2.61s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 73.94s CPU 74.62s WALL ( 9 calls) sum_band : 9.48s CPU 9.61s WALL ( 9 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.07s CPU 0.07s WALL ( 9 calls) newd : 1.50s CPU 1.52s WALL ( 9 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.10s WALL ( 152 calls) cegterg : 72.12s CPU 72.77s WALL ( 72 calls) Called by sum_band: sum_band:bec : 1.10s CPU 1.11s WALL ( 72 calls) addusdens : 0.69s CPU 0.70s WALL ( 9 calls) Called by *egterg: h_psi : 41.16s CPU 41.84s WALL ( 399 calls) s_psi : 5.05s CPU 5.04s WALL ( 399 calls) g_psi : 0.04s CPU 0.06s WALL ( 319 calls) cdiaghg : 20.37s CPU 20.47s WALL ( 383 calls) cegterg:over : 3.06s CPU 3.04s WALL ( 319 calls) cegterg:upda : 2.30s CPU 2.23s WALL ( 319 calls) cegterg:last : 0.85s CPU 0.83s WALL ( 72 calls) cdiaghg:chol : 1.08s CPU 1.08s WALL ( 383 calls) cdiaghg:inve : 0.82s CPU 0.84s WALL ( 383 calls) cdiaghg:para : 1.60s CPU 1.69s WALL ( 766 calls) Called by h_psi: h_psi:vloc : 33.59s CPU 34.17s WALL ( 399 calls) h_psi:vnl : 7.50s CPU 7.57s WALL ( 399 calls) add_vuspsi : 4.07s CPU 4.07s WALL ( 399 calls) General routines calbec : 4.70s CPU 4.74s WALL ( 471 calls) fft : 0.17s CPU 0.18s WALL ( 273 calls) ffts : 0.04s CPU 0.03s WALL ( 72 calls) fftw : 37.82s CPU 38.54s WALL ( 165908 calls) interpolate : 0.09s CPU 0.08s WALL ( 72 calls) Parallel routines fft_scatter : 21.28s CPU 21.41s WALL ( 166253 calls) PWSCF : 1m33.44s CPU 1m38.76s WALL This run was terminated on: 6:55: 3 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=