Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:49: 0 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 36 processors 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 31 21 6 1117 615 102 Max 32 22 7 1120 634 107 Sum 1131 759 235 40271 22411 3739 bravais-lattice index = 14 lattice parameter (alat) = 5.7882 a.u. unit-cell volume = 632.4895 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 242.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.788231 celldm(2)= 1.748939 celldm(3)= 1.864838 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 1.748939 0.000000 ) a(3) = ( 0.000000 0.000000 1.864838 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.571775 -0.000000 ) b(3) = ( 0.000000 0.000000 0.536239 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Sb 5.00 121.76000 Sb( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 ) ( -0.9324192 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8744695 ) ( 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 =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.8744695 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9324192 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9324192 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8744695 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.8744695 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9324192 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1340599), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 -0.2681197), wk = 0.0089286 k( 4) = ( 0.0000000 0.1429438 -0.0000000), wk = 0.0178571 k( 5) = ( 0.0000000 0.1429438 0.1340599), wk = 0.0357143 k( 6) = ( 0.0000000 0.1429438 -0.2681197), wk = 0.0178571 k( 7) = ( 0.0000000 -0.2858876 0.0000000), wk = 0.0089286 k( 8) = ( 0.0000000 -0.2858876 0.1340599), wk = 0.0178571 k( 9) = ( 0.0000000 -0.2858876 -0.2681197), wk = 0.0089286 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0178571 k( 11) = ( 0.1428571 -0.0000000 0.1340599), wk = 0.0357143 k( 12) = ( 0.1428571 -0.0000000 -0.2681197), wk = 0.0178571 k( 13) = ( 0.1428571 0.1429438 -0.0000000), wk = 0.0357143 k( 14) = ( 0.1428571 0.1429438 0.1340599), wk = 0.0714286 k( 15) = ( 0.1428571 0.1429438 -0.2681197), wk = 0.0357143 k( 16) = ( 0.1428571 -0.2858876 0.0000000), wk = 0.0178571 k( 17) = ( 0.1428571 -0.2858876 0.1340599), wk = 0.0357143 k( 18) = ( 0.1428571 -0.2858876 -0.2681197), wk = 0.0178571 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0178571 k( 20) = ( 0.2857143 -0.0000000 0.1340599), wk = 0.0357143 k( 21) = ( 0.2857143 -0.0000000 -0.2681197), wk = 0.0178571 k( 22) = ( 0.2857143 0.1429438 -0.0000000), wk = 0.0357143 k( 23) = ( 0.2857143 0.1429438 0.1340599), wk = 0.0714286 k( 24) = ( 0.2857143 0.1429438 -0.2681197), wk = 0.0357143 k( 25) = ( 0.2857143 -0.2858876 0.0000000), wk = 0.0178571 k( 26) = ( 0.2857143 -0.2858876 0.1340599), wk = 0.0357143 k( 27) = ( 0.2857143 -0.2858876 -0.2681197), wk = 0.0178571 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0178571 k( 29) = ( 0.4285714 -0.0000000 0.1340599), wk = 0.0357143 k( 30) = ( 0.4285714 -0.0000000 -0.2681197), wk = 0.0178571 k( 31) = ( 0.4285714 0.1429438 -0.0000000), wk = 0.0357143 k( 32) = ( 0.4285714 0.1429438 0.1340599), wk = 0.0714286 k( 33) = ( 0.4285714 0.1429438 -0.2681197), wk = 0.0357143 k( 34) = ( 0.4285714 -0.2858876 -0.0000000), wk = 0.0178571 k( 35) = ( 0.4285714 -0.2858876 0.1340599), wk = 0.0357143 k( 36) = ( 0.4285714 -0.2858876 -0.2681197), wk = 0.0178571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0089286 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0178571 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0089286 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0178571 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0089286 k( 10) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0178571 k( 11) = ( 0.1428571 0.0000000 0.2500000), wk = 0.0357143 k( 12) = ( 0.1428571 0.0000000 -0.5000000), wk = 0.0178571 k( 13) = ( 0.1428571 0.2500000 -0.0000000), wk = 0.0357143 k( 14) = ( 0.1428571 0.2500000 0.2500000), wk = 0.0714286 k( 15) = ( 0.1428571 0.2500000 -0.5000000), wk = 0.0357143 k( 16) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0178571 k( 17) = ( 0.1428571 -0.5000000 0.2500000), wk = 0.0357143 k( 18) = ( 0.1428571 -0.5000000 -0.5000000), wk = 0.0178571 k( 19) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0178571 k( 20) = ( 0.2857143 0.0000000 0.2500000), wk = 0.0357143 k( 21) = ( 0.2857143 0.0000000 -0.5000000), wk = 0.0178571 k( 22) = ( 0.2857143 0.2500000 0.0000000), wk = 0.0357143 k( 23) = ( 0.2857143 0.2500000 0.2500000), wk = 0.0714286 k( 24) = ( 0.2857143 0.2500000 -0.5000000), wk = 0.0357143 k( 25) = ( 0.2857143 -0.5000000 -0.0000000), wk = 0.0178571 k( 26) = ( 0.2857143 -0.5000000 0.2500000), wk = 0.0357143 k( 27) = ( 0.2857143 -0.5000000 -0.5000000), wk = 0.0178571 k( 28) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0178571 k( 29) = ( 0.4285714 0.0000000 0.2500000), wk = 0.0357143 k( 30) = ( 0.4285714 0.0000000 -0.5000000), wk = 0.0178571 k( 31) = ( 0.4285714 0.2500000 -0.0000000), wk = 0.0357143 k( 32) = ( 0.4285714 0.2500000 0.2500000), wk = 0.0714286 k( 33) = ( 0.4285714 0.2500000 -0.5000000), wk = 0.0357143 k( 34) = ( 0.4285714 -0.5000000 -0.0000000), wk = 0.0178571 k( 35) = ( 0.4285714 -0.5000000 0.2500000), wk = 0.0357143 k( 36) = ( 0.4285714 -0.5000000 -0.5000000), wk = 0.0178571 Dense grid: 40271 G-vectors FFT dimensions: ( 30, 54, 54) Smooth grid: 22411 G-vectors FFT dimensions: ( 24, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 156, 44) NL pseudopotentials 0.16 Mb ( 78, 136) Each V/rho on FFT grid 0.05 Mb ( 3240) Each G-vector array 0.01 Mb ( 1120) G-vector shells 0.00 Mb ( 576) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.42 Mb ( 156, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.18 Mb ( 136, 2, 44) Arrays for rho mixing 0.40 Mb ( 3240, 8) Initial potential from superposition of free atoms starting charge 35.99297, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 27.7 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.49E-05, avg # of iterations = 5.3 total cpu time spent up to now is 9.5 secs total energy = -320.06235966 Ry Harris-Foulkes estimate = -320.07681003 Ry estimated scf accuracy < 0.02943029 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.18E-05, avg # of iterations = 2.0 total cpu time spent up to now is 12.1 secs total energy = -320.06780402 Ry Harris-Foulkes estimate = -320.07305255 Ry estimated scf accuracy < 0.00883247 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-05, avg # of iterations = 2.1 total cpu time spent up to now is 14.8 secs total energy = -320.07017684 Ry Harris-Foulkes estimate = -320.07027134 Ry estimated scf accuracy < 0.00050944 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 3.0 total cpu time spent up to now is 17.5 secs total energy = -320.07024569 Ry Harris-Foulkes estimate = -320.07024746 Ry estimated scf accuracy < 0.00000700 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-08, avg # of iterations = 3.3 total cpu time spent up to now is 20.5 secs total energy = -320.07025100 Ry Harris-Foulkes estimate = -320.07025140 Ry estimated scf accuracy < 0.00000110 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-09, avg # of iterations = 2.3 total cpu time spent up to now is 22.8 secs total energy = -320.07025119 Ry Harris-Foulkes estimate = -320.07025117 Ry estimated scf accuracy < 0.00000008 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-10, avg # of iterations = 3.0 total cpu time spent up to now is 25.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2769 PWs) bands (ev): -4.7669 -4.7669 -4.7350 -4.7350 -4.6489 -4.6489 -4.6092 -4.6092 -3.9028 -3.9028 -3.8519 -3.8519 -3.7977 -3.7977 -3.7921 -3.7921 -3.6025 -3.6025 -3.6004 -3.6004 -1.9137 -1.9137 1.1559 1.1559 4.8859 4.8859 4.9719 4.9719 5.0271 5.0271 7.7525 7.7525 8.1841 8.1841 8.6453 8.6453 13.8688 13.8688 15.1088 15.1088 15.1092 15.1092 17.1977 17.1977 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1341 ( 2810 PWs) bands (ev): -4.7454 -4.7454 -4.7266 -4.7266 -4.6466 -4.6466 -4.6130 -4.6130 -3.8990 -3.8990 -3.8595 -3.8595 -3.7962 -3.7962 -3.7921 -3.7921 -3.6071 -3.6071 -3.6034 -3.6034 -1.6452 -1.6452 0.3899 0.3899 4.3076 4.3076 5.3026 5.3026 6.2531 6.2531 7.2094 7.2094 7.2207 7.2207 11.1505 11.1505 14.2880 14.2880 14.9137 14.9137 15.2054 15.2054 15.3098 15.3098 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2681 ( 2786 PWs) bands (ev): -4.7210 -4.7210 -4.7210 -4.7210 -4.6305 -4.6305 -4.6305 -4.6305 -3.8819 -3.8819 -3.8819 -3.8819 -3.7932 -3.7932 -3.7932 -3.7932 -3.6091 -3.6091 -3.6091 -3.6091 -0.8293 -0.8293 -0.8293 -0.8293 4.8949 4.8949 4.8949 4.8949 6.1326 6.1326 6.1326 6.1326 10.4224 10.4224 10.4224 10.4224 14.6616 14.6616 14.6617 14.6617 15.3776 15.3776 15.3776 15.3776 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 2799 PWs) bands (ev): -4.7300 -4.7300 -4.7135 -4.7135 -4.6527 -4.6527 -4.6137 -4.6137 -3.8911 -3.8911 -3.8384 -3.8384 -3.8037 -3.8037 -3.7950 -3.7950 -3.6075 -3.6075 -3.6035 -3.6035 -1.6441 -1.6441 0.5212 0.5212 3.6024 3.6024 5.2852 5.2852 5.5546 5.5546 7.7131 7.7131 7.9832 7.9832 11.2615 11.2615 15.0267 15.0267 15.1770 15.1770 15.3148 15.3148 16.2778 16.2778 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1341 ( 2800 PWs) bands (ev): -4.7178 -4.7178 -4.7090 -4.7090 -4.6462 -4.6462 -4.6146 -4.6146 -3.8855 -3.8855 -3.8471 -3.8471 -3.7962 -3.7962 -3.7926 -3.7926 -3.6094 -3.6094 -3.6057 -3.6057 -1.3978 -1.3978 0.2058 0.2058 2.8766 2.8766 4.3607 4.3607 6.9866 6.9866 8.4867 8.4867 8.9865 8.9865 11.0330 11.0330 14.4551 14.4551 15.2375 15.2375 15.3825 15.3825 16.2493 16.2493 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 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.2681 ( 2798 PWs) bands (ev): -4.7068 -4.7068 -4.7060 -4.7060 -4.6280 -4.6280 -4.6248 -4.6248 -3.8712 -3.8712 -3.8633 -3.8633 -3.7919 -3.7919 -3.7887 -3.7887 -3.6107 -3.6107 -3.6088 -3.6088 -0.6789 -0.6789 -0.6747 -0.6747 3.1462 3.1462 3.1479 3.1479 8.5386 8.5386 8.5432 8.5432 10.9073 10.9073 10.9123 10.9123 13.3984 13.3984 13.4067 13.4067 15.3820 15.3820 15.4009 15.4009 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 0.9394 0.9394 0.9147 0.9147 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2859 0.0000 ( 2800 PWs) bands (ev): -4.6905 -4.6905 -4.6905 -4.6905 -4.6394 -4.6394 -4.6394 -4.6394 -3.8542 -3.8542 -3.8542 -3.8542 -3.8025 -3.8025 -3.8025 -3.8025 -3.6099 -3.6099 -3.6099 -3.6099 -0.7698 -0.7698 -0.7698 -0.7698 4.0392 4.0392 4.0392 4.0392 6.3140 6.3140 6.3140 6.3140 11.7822 11.7822 11.7822 11.7822 15.0740 15.0740 15.0740 15.0740 15.5509 15.5509 15.5510 15.5510 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 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 = 0.0000-0.2859 0.1341 ( 2780 PWs) bands (ev): -4.6944 -4.6944 -4.6909 -4.6909 -4.6326 -4.6326 -4.6268 -4.6268 -3.8563 -3.8563 -3.8502 -3.8502 -3.7967 -3.7967 -3.7923 -3.7923 -3.6108 -3.6108 -3.6093 -3.6093 -0.6379 -0.6379 -0.6361 -0.6361 2.9291 2.9291 2.9291 2.9291 8.1129 8.1129 8.1145 8.1145 12.0627 12.0627 12.0739 12.0739 14.0681 14.0681 14.1031 14.1031 15.3740 15.3741 15.4146 15.4146 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 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 = 0.0000-0.2859-0.2681 ( 2796 PWs) bands (ev): -4.6945 -4.6945 -4.6945 -4.6945 -4.6205 -4.6205 -4.6205 -4.6205 -3.8523 -3.8523 -3.8523 -3.8523 -3.7862 -3.7862 -3.7862 -3.7862 -3.6101 -3.6101 -3.6101 -3.6101 -0.4663 -0.4663 -0.4663 -0.4663 2.1999 2.1999 2.1999 2.1999 10.3347 10.3347 10.3347 10.3347 12.0948 12.0948 12.0948 12.0948 13.2286 13.2286 13.2286 13.2286 13.5840 13.5840 13.5840 13.5840 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 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 = 0.1429-0.0000-0.0000 ( 2802 PWs) bands (ev): -4.7495 -4.7495 -4.6930 -4.6930 -4.6074 -4.6074 -4.6030 -4.6030 -3.9003 -3.9003 -3.8534 -3.8534 -3.7907 -3.7907 -3.7780 -3.7780 -3.6414 -3.6414 -3.6402 -3.6402 -1.5732 -1.5732 1.4277 1.4277 5.2225 5.2225 5.2829 5.2829 5.3730 5.3730 8.0553 8.0553 8.4724 8.4724 8.9550 8.9550 11.4725 11.4725 13.6190 13.6190 14.1377 14.1377 17.1945 17.1946 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1341 ( 2798 PWs) bands (ev): -4.7281 -4.7281 -4.6887 -4.6887 -4.6084 -4.6084 -4.6021 -4.6021 -3.8952 -3.8952 -3.8586 -3.8586 -3.7879 -3.7879 -3.7786 -3.7786 -3.6480 -3.6480 -3.6439 -3.6439 -1.3080 -1.3080 0.6879 0.6879 4.6166 4.6166 5.6382 5.6382 6.5537 6.5537 7.5257 7.5257 7.5410 7.5410 11.3488 11.3488 11.7670 11.7670 13.2142 13.2142 14.6877 14.6877 15.1720 15.1720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.2681 ( 2808 PWs) bands (ev): -4.6953 -4.6953 -4.6953 -4.6953 -4.6057 -4.6057 -4.6057 -4.6057 -3.8775 -3.8775 -3.8775 -3.8775 -3.7819 -3.7819 -3.7819 -3.7819 -3.6512 -3.6512 -3.6512 -3.6512 -0.5054 -0.5054 -0.5054 -0.5054 5.1972 5.1972 5.1972 5.1972 6.4612 6.4612 6.4612 6.4612 10.6735 10.6735 10.6735 10.6735 12.4283 12.4283 12.4283 12.4283 15.0023 15.0023 15.0023 15.0023 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 2796 PWs) bands (ev): -4.7153 -4.7153 -4.6743 -4.6743 -4.6141 -4.6141 -4.6051 -4.6051 -3.8872 -3.8872 -3.8390 -3.8390 -3.7964 -3.7964 -3.7824 -3.7824 -3.6486 -3.6486 -3.6446 -3.6446 -1.3017 -1.3017 0.8206 0.8206 3.9216 3.9216 5.6198 5.6198 5.8653 5.8653 8.0258 8.0258 8.2836 8.2836 11.4127 11.4127 11.8606 11.8606 13.3393 13.3393 15.3506 15.3506 16.1680 16.1680 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1341 ( 2798 PWs) bands (ev): -4.7008 -4.7008 -4.6741 -4.6741 -4.6112 -4.6112 -4.6036 -4.6036 -3.8818 -3.8818 -3.8465 -3.8465 -3.7881 -3.7881 -3.7795 -3.7795 -3.6511 -3.6511 -3.6481 -3.6481 -1.0578 -1.0578 0.5140 0.5140 3.2081 3.2081 4.6812 4.6812 7.2820 7.2820 8.7996 8.7996 9.2692 9.2692 11.2583 11.2583 12.0339 12.0339 13.1425 13.1425 14.7586 14.7586 16.0538 16.0538 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.2681 ( 2790 PWs) bands (ev): -4.6807 -4.6807 -4.6797 -4.6797 -4.6067 -4.6067 -4.6036 -4.6036 -3.8692 -3.8692 -3.8605 -3.8605 -3.7800 -3.7800 -3.7770 -3.7770 -3.6532 -3.6532 -3.6524 -3.6524 -0.3503 -0.3503 -0.3459 -0.3459 3.4729 3.4729 3.4743 3.4743 8.8019 8.8019 8.8191 8.8191 11.1821 11.1821 11.1845 11.1845 12.5424 12.5424 12.5878 12.5878 13.7475 13.7475 13.7542 13.7542 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 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 = 0.1429-0.2859 0.0000 ( 2806 PWs) bands (ev): -4.6648 -4.6648 -4.6648 -4.6648 -4.6178 -4.6178 -4.6178 -4.6178 -3.8500 -3.8500 -3.8500 -3.8500 -3.7938 -3.7938 -3.7938 -3.7938 -3.6527 -3.6527 -3.6527 -3.6527 -0.4377 -0.4377 -0.4377 -0.4377 4.3503 4.3503 4.3503 4.3503 6.6396 6.6396 6.6396 6.6396 11.8347 11.8347 11.8347 11.8347 12.7296 12.7296 12.7296 12.7296 15.4542 15.4542 15.4542 15.4542 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 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 = 0.1429-0.2859 0.1341 ( 2800 PWs) bands (ev): -4.6677 -4.6677 -4.6634 -4.6634 -4.6142 -4.6142 -4.6075 -4.6075 -3.8547 -3.8547 -3.8474 -3.8474 -3.7866 -3.7866 -3.7812 -3.7812 -3.6544 -3.6544 -3.6527 -3.6527 -0.3048 -0.3048 -0.3027 -0.3027 3.2547 3.2547 3.2548 3.2548 8.4035 8.4035 8.4084 8.4084 12.1248 12.1248 12.1272 12.1272 12.7846 12.7846 12.8235 12.8235 14.4042 14.4042 14.4368 14.4368 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 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 = 0.1429-0.2859-0.2681 ( 2800 PWs) bands (ev): -4.6666 -4.6666 -4.6666 -4.6666 -4.6039 -4.6039 -4.6039 -4.6039 -3.8517 -3.8517 -3.8517 -3.8517 -3.7742 -3.7742 -3.7742 -3.7742 -3.6544 -3.6544 -3.6544 -3.6544 -0.1321 -0.1321 -0.1321 -0.1321 2.5313 2.5313 2.5313 2.5313 10.5223 10.5223 10.5223 10.5223 12.2703 12.2703 12.2703 12.2703 12.8270 12.8270 12.8270 12.8270 13.6983 13.6983 13.6983 13.6983 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 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 = 0.2857-0.0000-0.0000 ( 2810 PWs) bands (ev): -4.7194 -4.7194 -4.6483 -4.6483 -4.5799 -4.5799 -4.5625 -4.5625 -3.9042 -3.9042 -3.8337 -3.8337 -3.7689 -3.7689 -3.7144 -3.7144 -3.7091 -3.7091 -3.6892 -3.6892 -0.5724 -0.5724 2.2172 2.2172 6.1356 6.1356 6.2327 6.2327 6.3320 6.3320 7.8755 7.8755 8.8331 8.8331 9.2618 9.2618 9.7165 9.7165 10.3206 10.3206 14.0271 14.0271 14.9508 14.9508 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 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1341 ( 2816 PWs) bands (ev): -4.7025 -4.7025 -4.6527 -4.6527 -4.5744 -4.5744 -4.5627 -4.5627 -3.8929 -3.8929 -3.8392 -3.8392 -3.7589 -3.7589 -3.7208 -3.7208 -3.7158 -3.7158 -3.6956 -3.6956 -0.3194 -0.3194 1.5545 1.5545 5.5141 5.5141 6.5445 6.5445 7.3820 7.3820 8.0260 8.0260 8.3808 8.3808 8.5558 8.5558 9.8229 9.8229 11.9585 11.9585 13.7517 13.7517 15.3636 15.3636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.2681 ( 2822 PWs) bands (ev): -4.6714 -4.6714 -4.6714 -4.6714 -4.5659 -4.5659 -4.5659 -4.5659 -3.8638 -3.8638 -3.8638 -3.8638 -3.7382 -3.7382 -3.7382 -3.7382 -3.7115 -3.7115 -3.7115 -3.7115 0.4411 0.4411 0.4411 0.4411 6.0603 6.0603 6.0603 6.0603 7.3409 7.3409 7.3409 7.3409 8.8156 8.8156 8.8156 8.8156 11.5966 11.5966 11.5966 11.5966 14.0292 14.0292 14.0292 14.0292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1429-0.0000 ( 2797 PWs) bands (ev): -4.6949 -4.6949 -4.6426 -4.6426 -4.5792 -4.5792 -4.5644 -4.5644 -3.8859 -3.8859 -3.8210 -3.8210 -3.7665 -3.7665 -3.7301 -3.7301 -3.7143 -3.7143 -3.6958 -3.6958 -0.3062 -0.3062 1.6804 1.6804 4.8713 4.8713 6.5338 6.5338 6.7462 6.7462 8.0653 8.0653 8.8471 8.8471 9.1549 9.1549 10.0386 10.0386 11.9595 11.9595 13.4258 13.4258 15.0796 15.0796 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1429 0.1341 ( 2801 PWs) bands (ev): -4.6830 -4.6830 -4.6473 -4.6473 -4.5743 -4.5743 -4.5649 -4.5649 -3.8768 -3.8768 -3.8311 -3.8311 -3.7565 -3.7565 -3.7325 -3.7325 -3.7151 -3.7151 -3.6959 -3.6959 -0.0731 -0.0731 1.3958 1.3958 4.1966 4.1966 5.6092 5.6092 7.7507 7.7507 8.6717 8.6717 9.5155 9.5155 9.7534 9.7534 10.0829 10.0829 12.0208 12.0208 12.9104 12.9104 14.1745 14.1745 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1429-0.2681 ( 2814 PWs) bands (ev): -4.6623 -4.6623 -4.6607 -4.6607 -4.5686 -4.5686 -4.5664 -4.5664 -3.8573 -3.8573 -3.8505 -3.8505 -3.7444 -3.7444 -3.7419 -3.7419 -3.7059 -3.7059 -3.7020 -3.7020 0.5946 0.5946 0.5994 0.5994 4.4363 4.4363 4.4389 4.4389 8.6236 8.6236 8.7710 8.7710 9.7126 9.7126 9.9456 9.9456 11.8633 11.8633 11.9530 11.9530 13.1443 13.1443 13.1518 13.1518 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2859 0.0000 ( 2810 PWs) bands (ev): -4.6546 -4.6546 -4.6546 -4.6546 -4.5717 -4.5717 -4.5717 -4.5717 -3.8404 -3.8404 -3.8404 -3.8404 -3.7494 -3.7494 -3.7494 -3.7494 -3.7137 -3.7137 -3.7137 -3.7137 0.5178 0.5178 0.5178 0.5178 5.2623 5.2623 5.2623 5.2623 7.5222 7.5222 7.5222 7.5222 8.9254 8.9254 8.9254 8.9254 12.4670 12.4670 12.4670 12.4670 13.9785 13.9785 13.9785 13.9785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2859 0.1341 ( 2808 PWs) bands (ev): -4.6539 -4.6539 -4.6524 -4.6524 -4.5724 -4.5724 -4.5685 -4.5685 -3.8455 -3.8455 -3.8386 -3.8386 -3.7522 -3.7522 -3.7437 -3.7437 -3.7082 -3.7082 -3.7032 -3.7032 0.6440 0.6440 0.6468 0.6468 4.2224 4.2224 4.2229 4.2229 8.6642 8.6642 8.8427 8.8427 9.3640 9.3640 9.6162 9.6162 12.0873 12.0873 12.1964 12.1964 13.8280 13.8280 13.8535 13.8535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2859-0.2681 ( 2816 PWs) bands (ev): -4.6520 -4.6520 -4.6520 -4.6520 -4.5691 -4.5691 -4.5691 -4.5691 -3.8434 -3.8434 -3.8434 -3.8434 -3.7475 -3.7475 -3.7475 -3.7475 -3.6968 -3.6968 -3.6968 -3.6968 0.8061 0.8061 0.8061 0.8061 3.5292 3.5292 3.5292 3.5292 9.1935 9.1935 9.1935 9.1935 10.4611 10.4611 10.4611 10.4611 12.9352 12.9352 12.9352 12.9352 13.4826 13.4826 13.4826 13.4826 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 2790 PWs) bands (ev): -4.7037 -4.7037 -4.6443 -4.6443 -4.5718 -4.5718 -4.5699 -4.5699 -3.9247 -3.9247 -3.8172 -3.8172 -3.7886 -3.7886 -3.7329 -3.7329 -3.6894 -3.6894 -3.5718 -3.5718 0.8738 0.8738 3.0160 3.0160 5.6213 5.6213 7.0270 7.0270 7.3809 7.3809 7.4066 7.4066 7.9992 7.9992 9.5290 9.5290 10.2942 10.2942 10.7945 10.7945 11.1818 11.1818 13.5096 13.5098 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 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1341 ( 2815 PWs) bands (ev): -4.6910 -4.6910 -4.6497 -4.6497 -4.5692 -4.5692 -4.5681 -4.5681 -3.9099 -3.9099 -3.8317 -3.8317 -3.7836 -3.7836 -3.7440 -3.7440 -3.6706 -3.6706 -3.5861 -3.5861 1.0966 1.0966 2.6347 2.6347 5.3455 5.3455 6.5987 6.5987 7.3326 7.3326 7.6448 7.6448 8.9417 8.9417 9.3578 9.3578 9.7133 9.7133 10.5546 10.5546 12.0136 12.0136 13.5063 13.5063 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 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.2681 ( 2828 PWs) bands (ev): -4.6666 -4.6666 -4.6666 -4.6666 -4.5665 -4.5665 -4.5665 -4.5665 -3.8712 -3.8712 -3.8712 -3.8712 -3.7667 -3.7667 -3.7667 -3.7667 -3.6255 -3.6255 -3.6255 -3.6255 1.7579 1.7579 1.7579 1.7579 5.7446 5.7446 5.7446 5.7446 7.9303 7.9303 7.9303 7.9303 8.4069 8.4069 8.4069 8.4069 10.7238 10.7238 10.7238 10.7238 13.2841 13.2841 13.2841 13.2841 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 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1429-0.0000 ( 2799 PWs) bands (ev): -4.6864 -4.6864 -4.6444 -4.6444 -4.5730 -4.5730 -4.5684 -4.5684 -3.9057 -3.9057 -3.8233 -3.8233 -3.7816 -3.7816 -3.7454 -3.7454 -3.6755 -3.6755 -3.5862 -3.5862 1.1064 1.1064 2.7181 2.7181 5.3908 5.3908 6.5326 6.5326 6.8597 6.8597 7.6574 7.6574 8.3496 8.3496 9.6990 9.6990 9.8243 9.8243 10.6870 10.6870 11.8697 11.8697 13.4077 13.4078 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 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1429 0.1341 ( 2816 PWs) bands (ev): -4.6777 -4.6777 -4.6486 -4.6486 -4.5713 -4.5713 -4.5686 -4.5686 -3.8939 -3.8939 -3.8352 -3.8352 -3.7809 -3.7809 -3.7547 -3.7547 -3.6539 -3.6539 -3.5916 -3.5916 1.3075 1.3075 2.5077 2.5077 5.6216 5.6216 5.7139 5.7139 6.4567 6.4567 7.4379 7.4379 8.8917 8.8917 9.2990 9.2990 10.8629 10.8629 11.3161 11.3161 11.8568 11.8568 13.5808 13.5808 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 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1429-0.2681 ( 2832 PWs) bands (ev): -4.6618 -4.6618 -4.6600 -4.6600 -4.5697 -4.5697 -4.5689 -4.5689 -3.8662 -3.8662 -3.8631 -3.8631 -3.7719 -3.7719 -3.7712 -3.7712 -3.6152 -3.6152 -3.6148 -3.6148 1.8726 1.8726 1.8779 1.8779 5.6489 5.6489 5.7128 5.7128 6.3799 6.3799 6.5131 6.5131 9.0792 9.0792 9.2327 9.2327 11.5183 11.5183 11.6418 11.6418 13.5512 13.5512 13.5621 13.5621 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2859-0.0000 ( 2802 PWs) bands (ev): -4.6573 -4.6573 -4.6573 -4.6573 -4.5703 -4.5703 -4.5703 -4.5703 -3.8593 -3.8593 -3.8593 -3.8593 -3.7670 -3.7670 -3.7670 -3.7670 -3.6286 -3.6286 -3.6286 -3.6286 1.8170 1.8170 1.8170 1.8170 5.7559 5.7559 5.7559 5.7559 7.2778 7.2778 7.2778 7.2778 8.5906 8.5906 8.5906 8.5906 10.1968 10.1968 10.1968 10.1968 13.9060 13.9060 13.9060 13.9060 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 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2859 0.1341 ( 2808 PWs) bands (ev): -4.6564 -4.6564 -4.6563 -4.6563 -4.5721 -4.5721 -4.5703 -4.5703 -3.8604 -3.8604 -3.8566 -3.8566 -3.7731 -3.7731 -3.7706 -3.7706 -3.6167 -3.6167 -3.6157 -3.6157 1.9090 1.9090 1.9124 1.9124 5.5079 5.5079 5.5506 5.5506 6.4918 6.4918 6.6098 6.6098 8.8507 8.8507 9.0240 9.0240 10.9785 10.9785 11.1071 11.1071 14.6673 14.6673 14.6869 14.6869 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 0.0764 0.0764 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2859-0.2681 ( 2812 PWs) bands (ev): -4.6555 -4.6555 -4.6555 -4.6555 -4.5721 -4.5721 -4.5721 -4.5721 -3.8577 -3.8577 -3.8577 -3.8577 -3.7760 -3.7760 -3.7760 -3.7760 -3.6043 -3.6043 -3.6043 -3.6043 2.0222 2.0222 2.0222 2.0222 5.0484 5.0484 5.0484 5.0484 6.6657 6.6657 6.6657 6.6657 8.3689 8.3689 8.3689 8.3689 13.2168 13.2168 13.2168 13.2168 14.7079 14.7079 14.7079 14.7079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.9446 ev ! total energy = -320.07025124 Ry Harris-Foulkes estimate = -320.07025123 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -86.22180857 Ry hartree contribution = 72.13478003 Ry xc contribution = -117.28265094 Ry ewald contribution = -188.70053062 Ry smearing contrib. (-TS) = -0.00004114 Ry convergence has been achieved in 7 iterations Writing output data file InSb.save init_run : 0.88s CPU 0.98s WALL ( 1 calls) electrons : 22.16s CPU 22.71s WALL ( 1 calls) Called by init_run: wfcinit : 0.72s CPU 0.77s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 18.34s CPU 18.80s WALL ( 8 calls) sum_band : 3.36s CPU 3.40s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.48s CPU 0.49s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 612 calls) cegterg : 17.56s CPU 17.81s WALL ( 288 calls) Called by sum_band: sum_band:bec : 1.26s CPU 1.17s WALL ( 288 calls) addusdens : 0.24s CPU 0.24s WALL ( 8 calls) Called by *egterg: h_psi : 10.57s CPU 11.04s WALL ( 1204 calls) s_psi : 0.84s CPU 0.83s WALL ( 1204 calls) g_psi : 0.03s CPU 0.02s WALL ( 880 calls) cdiaghg : 5.46s CPU 5.19s WALL ( 1132 calls) cegterg:over : 0.43s CPU 0.47s WALL ( 880 calls) cegterg:upda : 0.32s CPU 0.35s WALL ( 880 calls) cegterg:last : 0.12s CPU 0.14s WALL ( 288 calls) cdiaghg:chol : 0.28s CPU 0.30s WALL ( 1132 calls) cdiaghg:inve : 0.14s CPU 0.15s WALL ( 1132 calls) cdiaghg:para : 0.24s CPU 0.30s WALL ( 2264 calls) Called by h_psi: h_psi:vloc : 8.87s CPU 9.26s WALL ( 1204 calls) h_psi:vnl : 1.68s CPU 1.76s WALL ( 1204 calls) add_vuspsi : 0.93s CPU 0.97s WALL ( 1204 calls) General routines calbec : 0.97s CPU 1.01s WALL ( 1492 calls) fft : 0.04s CPU 0.04s WALL ( 242 calls) ffts : 0.01s CPU 0.01s WALL ( 64 calls) fftw : 9.80s CPU 10.27s WALL ( 171704 calls) interpolate : 0.02s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 4.07s CPU 4.36s WALL ( 172010 calls) PWSCF : 25.96s CPU 28.07s WALL This run was terminated on: 19:49:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=