Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:26: 9 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 56 40 11 2018 1224 175 Max 57 41 12 2025 1239 179 Sum 4081 2917 805 145505 88677 12779 bravais-lattice index = 14 lattice parameter (alat) = 14.8892 a.u. unit-cell volume = 1976.1810 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 202.00 number of Kohn-Sham states= 242 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 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)= 14.889151 celldm(2)= 1.000000 celldm(3)= 0.691331 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 0.691331 ) 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 1.446484 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 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 1227 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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 Hf 12.00 178.49000 Hf( 1.00) Nb 13.00 92.90640 Nb( 1.00) Ga 13.00 69.72300 Ga( 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 ) ( 0.3456657 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3456657 ) 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 ) ( 0.3456657 ) 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 ) ( 0.3456657 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3456657 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3456657 ) 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 ) ( 0.3456657 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3456657 ) 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 ) ( 0.3456657 ) 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 ) ( 0.3456657 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3456657 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3456657 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2892969), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5785937), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2892969), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5785937), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2892969), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5785937), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2892969), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5785937), wk = 0.1500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1500000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1500000 Dense grid: 145505 G-vectors FFT dimensions: ( 80, 80, 54) Smooth grid: 88677 G-vectors FFT dimensions: ( 72, 72, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.20 Mb ( 326, 242) NL pseudopotentials 1.35 Mb ( 163, 544) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2020) G-vector shells 0.01 Mb ( 1014) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.82 Mb ( 326, 968) Each subspace H/S matrix 0.40 Mb ( 161, 161) Each matrix 4.02 Mb ( 544, 2, 242) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 201.96755, renormalised to 202.00000 Starting wfc are 332 randomized atomic wfcs total cpu time spent up to now is 11.2 secs per-process dynamical memory: 79.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 26.6 secs total energy = -2248.37245877 Ry Harris-Foulkes estimate = -2250.13581026 Ry estimated scf accuracy < 2.16614613 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 5.3 total cpu time spent up to now is 57.6 secs total energy = -2245.23682606 Ry Harris-Foulkes estimate = -2255.81218634 Ry estimated scf accuracy < 51.77468050 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-03, avg # of iterations = 6.2 total cpu time spent up to now is 88.1 secs total energy = -2249.74972271 Ry Harris-Foulkes estimate = -2249.84428450 Ry estimated scf accuracy < 0.23095532 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 2.7 total cpu time spent up to now is 106.4 secs total energy = -2249.78389630 Ry Harris-Foulkes estimate = -2249.80345716 Ry estimated scf accuracy < 0.07004845 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-05, avg # of iterations = 2.3 total cpu time spent up to now is 122.2 secs total energy = -2249.79352771 Ry Harris-Foulkes estimate = -2249.79507888 Ry estimated scf accuracy < 0.00422195 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-06, avg # of iterations = 5.3 total cpu time spent up to now is 146.7 secs total energy = -2249.79441044 Ry Harris-Foulkes estimate = -2249.79459106 Ry estimated scf accuracy < 0.00036502 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-07, avg # of iterations = 2.4 total cpu time spent up to now is 164.8 secs total energy = -2249.79447560 Ry Harris-Foulkes estimate = -2249.79448612 Ry estimated scf accuracy < 0.00002317 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-08, avg # of iterations = 3.8 total cpu time spent up to now is 184.9 secs total energy = -2249.79448169 Ry Harris-Foulkes estimate = -2249.79448249 Ry estimated scf accuracy < 0.00000190 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.39E-10, avg # of iterations = 3.0 total cpu time spent up to now is 203.9 secs total energy = -2249.79448215 Ry Harris-Foulkes estimate = -2249.79448219 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-11, avg # of iterations = 3.7 total cpu time spent up to now is 223.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11051 PWs) bands (ev): -46.8208 -46.8208 -46.8078 -46.8078 -46.8078 -46.8078 -46.8002 -46.8002 -46.7975 -46.7975 -46.7975 -46.7975 -39.7624 -39.7624 -39.7620 -39.7620 -39.5844 -39.5844 -39.5840 -39.5840 -21.1545 -21.1545 -21.1534 -21.1534 -21.1448 -21.1448 -21.1181 -21.1181 -21.1149 -21.1149 -21.0643 -21.0643 -17.4559 -17.4559 -17.4554 -17.4554 -17.1649 -17.1649 -17.1550 -17.1550 -15.5217 -15.5217 -15.5212 -15.5212 -15.2798 -15.2798 -15.2751 -15.2751 -15.0879 -15.0879 -15.0828 -15.0828 -14.6259 -14.6259 -14.6210 -14.6210 -13.5557 -13.5557 -13.5051 -13.5051 -13.4936 -13.4936 -13.4885 -13.4885 -13.4517 -13.4517 -13.4303 -13.4303 -13.4176 -13.4176 -13.3815 -13.3815 -13.3180 -13.3180 -13.2905 -13.2905 -13.2754 -13.2754 -13.2522 -13.2522 0.5509 0.5509 0.5549 0.5549 0.5568 0.5568 0.5683 0.5683 0.5729 0.5729 0.5743 0.5743 0.5770 0.5770 0.5792 0.5792 0.5795 0.5795 0.5795 0.5795 0.5893 0.5893 0.5926 0.5926 0.9984 0.9984 0.9986 0.9986 1.0009 1.0009 1.0020 1.0020 1.0087 1.0087 1.0157 1.0157 1.0220 1.0220 1.0262 1.0262 1.0277 1.0277 1.0315 1.0315 1.0432 1.0432 1.0435 1.0435 1.0457 1.0457 1.0476 1.0476 1.0517 1.0517 1.0539 1.0539 1.0579 1.0579 1.0625 1.0625 5.6657 5.6657 7.9067 7.9067 7.9844 7.9844 8.5298 8.5298 8.5469 8.5469 9.1393 9.1393 10.4874 10.4874 11.1126 11.1126 11.1255 11.1255 11.3183 11.3183 11.3677 11.3677 11.7062 11.7062 11.7261 11.7261 12.7465 12.7465 12.7470 12.7470 12.9189 12.9189 12.9345 12.9345 12.9888 12.9888 13.4110 13.4110 13.4309 13.4309 13.4409 13.4409 13.4869 13.4869 13.7511 13.7511 13.7511 13.7511 13.7738 13.7738 13.8675 13.8675 14.1244 14.1244 14.1643 14.1643 14.3109 14.3109 14.3134 14.3134 14.3286 14.3286 15.0485 15.0485 15.0767 15.0767 15.2043 15.2043 15.5408 15.5408 15.5836 15.5836 15.8227 15.8227 16.4717 16.4717 16.7070 16.7070 16.8865 16.8865 17.2274 17.2274 17.6285 17.6285 17.7508 17.7508 17.7635 17.7635 17.8181 17.8181 17.8920 17.8920 17.9186 17.9186 18.0204 18.0204 18.0230 18.0230 18.0766 18.0766 18.1694 18.1694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2893 ( 11129 PWs) bands (ev): -46.8188 -46.8188 -46.8068 -46.8068 -46.8068 -46.8068 -46.8022 -46.8022 -46.7985 -46.7985 -46.7985 -46.7985 -39.7458 -39.7458 -39.7455 -39.7455 -39.6020 -39.6020 -39.6016 -39.6016 -21.1514 -21.1514 -21.1501 -21.1501 -21.1373 -21.1373 -21.1219 -21.1219 -21.1188 -21.1188 -21.0723 -21.0723 -17.4101 -17.4101 -17.4088 -17.4088 -17.1773 -17.1773 -17.1683 -17.1683 -15.4631 -15.4631 -15.4622 -15.4622 -15.2621 -15.2621 -15.2571 -15.2571 -15.1068 -15.1068 -15.1015 -15.1015 -14.7369 -14.7369 -14.7325 -14.7325 -13.5383 -13.5383 -13.5245 -13.5245 -13.5122 -13.5122 -13.4858 -13.4858 -13.4411 -13.4411 -13.4237 -13.4237 -13.3876 -13.3876 -13.3814 -13.3814 -13.3274 -13.3274 -13.2943 -13.2943 -13.2824 -13.2824 -13.2634 -13.2634 0.5510 0.5510 0.5561 0.5561 0.5598 0.5598 0.5648 0.5648 0.5707 0.5707 0.5733 0.5733 0.5762 0.5762 0.5782 0.5782 0.5788 0.5788 0.5817 0.5817 0.5890 0.5890 0.5908 0.5908 0.9977 0.9977 0.9989 0.9989 1.0012 1.0012 1.0054 1.0054 1.0084 1.0084 1.0128 1.0128 1.0217 1.0217 1.0278 1.0278 1.0287 1.0287 1.0323 1.0323 1.0375 1.0375 1.0388 1.0388 1.0394 1.0394 1.0504 1.0504 1.0543 1.0543 1.0570 1.0570 1.0592 1.0592 1.0628 1.0628 5.9080 5.9080 8.0346 8.0346 8.1088 8.1088 8.5900 8.5900 8.6312 8.6312 8.6584 8.6584 10.7933 10.7933 10.8615 10.8615 10.8933 10.8933 11.6029 11.6029 11.6401 11.6401 11.6889 11.6889 11.8227 11.8227 12.8945 12.8945 12.9077 12.9077 12.9680 12.9680 13.0294 13.0294 13.1470 13.1470 13.2050 13.2050 13.3797 13.3797 13.3980 13.3980 13.4111 13.4111 13.5204 13.5204 13.6672 13.6672 13.6904 13.6904 13.7526 13.7526 13.8523 13.8523 13.8740 13.8740 14.3895 14.3895 14.4016 14.4016 14.5954 14.5954 15.1628 15.1628 15.2987 15.2987 15.3325 15.3325 15.4886 15.4886 15.5955 15.5955 15.7438 15.7438 15.8759 15.8759 16.9656 16.9656 17.1859 17.1859 17.2362 17.2362 17.2452 17.2452 17.3468 17.3468 17.4170 17.4170 17.9021 17.9021 17.9056 17.9056 17.9312 17.9312 18.0396 18.0396 18.0769 18.0769 18.1437 18.1437 18.1680 18.1680 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5786 ( 11152 PWs) bands (ev): -46.8137 -46.8137 -46.8073 -46.8073 -46.8043 -46.8043 -46.8043 -46.8043 -46.8011 -46.8011 -46.8011 -46.8011 -39.7021 -39.7021 -39.7017 -39.7017 -39.6471 -39.6471 -39.6464 -39.6464 -21.1427 -21.1427 -21.1406 -21.1406 -21.1314 -21.1314 -21.1287 -21.1287 -21.1173 -21.1173 -21.0923 -21.0923 -17.3098 -17.3098 -17.3063 -17.3063 -17.2225 -17.2225 -17.2160 -17.2160 -15.2820 -15.2820 -15.2800 -15.2800 -15.2151 -15.2151 -15.2095 -15.2095 -15.1557 -15.1557 -15.1500 -15.1500 -15.0037 -15.0037 -15.0004 -15.0004 -13.5460 -13.5460 -13.5398 -13.5398 -13.4908 -13.4908 -13.4611 -13.4611 -13.4499 -13.4499 -13.4223 -13.4223 -13.3926 -13.3926 -13.3435 -13.3435 -13.3295 -13.3295 -13.3107 -13.3107 -13.2891 -13.2891 -13.2880 -13.2880 0.5530 0.5530 0.5584 0.5584 0.5610 0.5610 0.5663 0.5663 0.5669 0.5669 0.5709 0.5709 0.5736 0.5736 0.5749 0.5749 0.5828 0.5828 0.5836 0.5836 0.5868 0.5868 0.5869 0.5869 1.0019 1.0019 1.0026 1.0026 1.0033 1.0033 1.0037 1.0037 1.0110 1.0110 1.0138 1.0138 1.0160 1.0160 1.0190 1.0190 1.0236 1.0236 1.0268 1.0268 1.0360 1.0360 1.0362 1.0362 1.0464 1.0464 1.0532 1.0532 1.0556 1.0556 1.0597 1.0597 1.0602 1.0602 1.0624 1.0624 6.5869 6.5869 7.5631 7.5631 8.3680 8.3680 8.4346 8.4346 8.6755 8.6755 8.7288 8.7288 10.7106 10.7106 10.7710 10.7710 11.1987 11.1987 11.2677 11.2677 11.5735 11.5735 12.0820 12.0820 12.5318 12.5318 12.5867 12.5867 12.7218 12.7218 13.0234 13.0234 13.0262 13.0262 13.1168 13.1168 13.1201 13.1201 13.3644 13.3644 13.4845 13.4845 13.5256 13.5256 13.6501 13.6501 13.6526 13.6526 13.7789 13.7789 13.8024 13.8024 13.9241 13.9241 14.0700 14.0700 14.1166 14.1166 14.3682 14.3682 14.5961 14.5961 15.2116 15.2116 15.2683 15.2683 15.3285 15.3285 15.3937 15.3937 15.4884 15.4884 15.4895 15.4895 15.9122 15.9122 16.7954 16.7954 16.8178 16.8178 16.9289 16.9289 16.9771 16.9771 17.5925 17.5925 17.6518 17.6518 17.6788 17.6788 17.6964 17.6964 17.7766 17.7766 17.9062 17.9062 17.9909 17.9909 18.0420 18.0420 18.1781 18.1781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 11104 PWs) bands (ev): -46.8208 -46.8208 -46.8078 -46.8078 -46.8078 -46.8078 -46.8002 -46.8002 -46.7976 -46.7976 -46.7976 -46.7976 -39.7625 -39.7625 -39.7622 -39.7622 -39.5846 -39.5846 -39.5840 -39.5840 -21.1548 -21.1548 -21.1541 -21.1541 -21.1452 -21.1452 -21.1173 -21.1173 -21.1148 -21.1148 -21.0645 -21.0645 -17.4559 -17.4559 -17.4555 -17.4555 -17.1636 -17.1636 -17.1563 -17.1563 -15.5216 -15.5216 -15.5213 -15.5213 -15.2792 -15.2792 -15.2758 -15.2758 -15.0873 -15.0873 -15.0835 -15.0835 -14.6252 -14.6252 -14.6216 -14.6216 -13.5538 -13.5538 -13.5059 -13.5059 -13.4938 -13.4938 -13.4861 -13.4861 -13.4496 -13.4496 -13.4288 -13.4288 -13.4184 -13.4184 -13.3816 -13.3816 -13.3186 -13.3186 -13.2950 -13.2950 -13.2761 -13.2761 -13.2537 -13.2537 0.5536 0.5536 0.5582 0.5582 0.5608 0.5608 0.5648 0.5648 0.5700 0.5700 0.5706 0.5706 0.5741 0.5741 0.5788 0.5788 0.5810 0.5810 0.5812 0.5812 0.5883 0.5883 0.5934 0.5934 0.9990 0.9990 1.0007 1.0007 1.0017 1.0017 1.0044 1.0044 1.0126 1.0126 1.0134 1.0134 1.0225 1.0225 1.0243 1.0243 1.0294 1.0294 1.0341 1.0341 1.0373 1.0373 1.0392 1.0392 1.0444 1.0444 1.0478 1.0478 1.0504 1.0504 1.0545 1.0545 1.0582 1.0582 1.0625 1.0625 5.9134 5.9134 7.4966 7.4966 7.7807 7.7807 8.3750 8.3750 8.6132 8.6132 9.2628 9.2628 10.5244 10.5244 10.9986 10.9986 11.2352 11.2352 11.4079 11.4079 11.7397 11.7397 12.0123 12.0123 12.0618 12.0618 12.3090 12.3090 12.7127 12.7127 12.7414 12.7414 12.8118 12.8118 13.1591 13.1591 13.2676 13.2676 13.3806 13.3806 13.4198 13.4198 13.5773 13.5773 13.6843 13.6843 13.7928 13.7928 13.9174 13.9174 13.9578 13.9578 14.1175 14.1175 14.2422 14.2422 14.2666 14.2666 14.3442 14.3442 14.5081 14.5081 14.5736 14.5736 14.9538 14.9538 15.4688 15.4688 15.5132 15.5132 15.6286 15.6286 15.8814 15.8814 16.5388 16.5388 16.8091 16.8091 16.9131 16.9131 17.1333 17.1333 17.2697 17.2697 17.3364 17.3364 17.6492 17.6492 17.7879 17.7879 17.8745 17.8745 17.8946 17.8946 18.0341 18.0341 18.0561 18.0561 18.1668 18.1668 18.2025 18.2025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2893 ( 11102 PWs) bands (ev): -46.8188 -46.8188 -46.8068 -46.8068 -46.8068 -46.8068 -46.8022 -46.8022 -46.7985 -46.7985 -46.7985 -46.7985 -39.7457 -39.7457 -39.7455 -39.7455 -39.6019 -39.6019 -39.6015 -39.6015 -21.1513 -21.1513 -21.1504 -21.1504 -21.1376 -21.1376 -21.1211 -21.1211 -21.1186 -21.1186 -21.0722 -21.0722 -17.4100 -17.4100 -17.4090 -17.4090 -17.1761 -17.1761 -17.1694 -17.1694 -15.4630 -15.4630 -15.4623 -15.4623 -15.2615 -15.2615 -15.2577 -15.2577 -15.1063 -15.1063 -15.1021 -15.1021 -14.7363 -14.7363 -14.7331 -14.7331 -13.5369 -13.5369 -13.5256 -13.5256 -13.5105 -13.5105 -13.4866 -13.4866 -13.4395 -13.4395 -13.4222 -13.4222 -13.3896 -13.3896 -13.3804 -13.3804 -13.3276 -13.3276 -13.2950 -13.2950 -13.2847 -13.2847 -13.2634 -13.2634 0.5532 0.5532 0.5586 0.5586 0.5624 0.5624 0.5637 0.5637 0.5686 0.5686 0.5704 0.5704 0.5742 0.5742 0.5772 0.5772 0.5806 0.5806 0.5825 0.5825 0.5881 0.5881 0.5918 0.5918 0.9979 0.9979 1.0017 1.0017 1.0024 1.0024 1.0078 1.0078 1.0092 1.0092 1.0124 1.0124 1.0218 1.0218 1.0243 1.0243 1.0286 1.0286 1.0325 1.0325 1.0364 1.0364 1.0383 1.0383 1.0399 1.0399 1.0500 1.0500 1.0535 1.0535 1.0576 1.0576 1.0592 1.0592 1.0619 1.0619 6.1484 6.1484 7.6634 7.6634 7.9026 7.9026 8.4889 8.4889 8.6022 8.6022 8.8613 8.8613 10.5327 10.5327 10.9049 10.9049 11.0080 11.0080 11.4684 11.4684 11.8958 11.8958 12.0804 12.0804 12.1979 12.1979 12.4287 12.4287 12.6211 12.6211 12.7643 12.7643 13.1382 13.1382 13.2567 13.2567 13.2995 13.2995 13.3566 13.3566 13.4455 13.4455 13.5527 13.5527 13.5913 13.5913 13.7605 13.7605 13.7866 13.7866 13.9189 13.9189 14.0088 14.0088 14.0659 14.0659 14.2875 14.2875 14.4864 14.4864 14.5708 14.5708 14.9730 14.9730 15.0730 15.0730 15.4472 15.4472 15.5214 15.5214 15.6534 15.6534 15.8522 15.8522 16.0096 16.0096 16.5627 16.5627 16.7680 16.7680 17.1217 17.1217 17.2329 17.2329 17.3547 17.3547 17.4364 17.4364 17.5815 17.5815 17.7202 17.7202 17.7963 17.7963 17.9890 17.9890 18.0778 18.0778 18.1041 18.1041 18.1597 18.1597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.5786 ( 11083 PWs) bands (ev): -46.8137 -46.8137 -46.8073 -46.8073 -46.8042 -46.8042 -46.8042 -46.8042 -46.8011 -46.8011 -46.8011 -46.8011 -39.7017 -39.7017 -39.7015 -39.7015 -39.6469 -39.6469 -39.6464 -39.6464 -21.1423 -21.1423 -21.1408 -21.1408 -21.1306 -21.1306 -21.1285 -21.1285 -21.1175 -21.1175 -21.0924 -21.0924 -17.3093 -17.3093 -17.3067 -17.3067 -17.2217 -17.2217 -17.2168 -17.2168 -15.2817 -15.2817 -15.2802 -15.2802 -15.2145 -15.2145 -15.2100 -15.2100 -15.1551 -15.1551 -15.1505 -15.1505 -15.0032 -15.0032 -15.0007 -15.0007 -13.5462 -13.5462 -13.5392 -13.5392 -13.4912 -13.4912 -13.4631 -13.4631 -13.4501 -13.4501 -13.4250 -13.4250 -13.3902 -13.3902 -13.3421 -13.3421 -13.3281 -13.3281 -13.3104 -13.3104 -13.2890 -13.2890 -13.2878 -13.2878 0.5540 0.5540 0.5572 0.5572 0.5642 0.5642 0.5652 0.5652 0.5667 0.5667 0.5687 0.5687 0.5747 0.5747 0.5763 0.5763 0.5813 0.5813 0.5840 0.5840 0.5863 0.5863 0.5874 0.5874 1.0001 1.0001 1.0032 1.0032 1.0048 1.0048 1.0063 1.0063 1.0121 1.0121 1.0129 1.0129 1.0149 1.0149 1.0185 1.0185 1.0251 1.0251 1.0270 1.0270 1.0330 1.0330 1.0365 1.0365 1.0490 1.0490 1.0536 1.0536 1.0562 1.0562 1.0587 1.0587 1.0606 1.0606 1.0617 1.0617 6.8045 6.8045 7.7206 7.7206 8.1021 8.1021 8.2950 8.2950 8.5642 8.5642 8.6099 8.6099 10.5070 10.5070 10.7067 10.7067 11.0412 11.0412 11.0987 11.0987 12.1185 12.1185 12.1897 12.1897 12.2335 12.2335 12.6301 12.6301 12.9581 12.9581 13.0143 13.0143 13.0344 13.0344 13.1135 13.1135 13.4370 13.4370 13.4631 13.4631 13.5281 13.5281 13.6244 13.6244 13.6711 13.6711 13.8137 13.8137 13.8830 13.8830 13.9077 13.9077 14.0240 14.0240 14.2150 14.2150 14.2955 14.2955 14.3453 14.3453 14.7344 14.7344 15.1232 15.1232 15.2431 15.2431 15.3616 15.3616 15.4284 15.4284 15.6505 15.6505 15.7428 15.7428 15.8270 15.8270 16.3347 16.3347 16.4674 16.4674 16.6654 16.6654 16.6814 16.6814 17.0669 17.0669 17.1278 17.1278 17.4390 17.4390 17.4771 17.4771 17.7955 17.7955 17.8554 17.8554 17.8847 17.8847 17.9689 17.9689 18.3928 18.3928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5401 0.5401 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11100 PWs) bands (ev): -46.8207 -46.8207 -46.8078 -46.8078 -46.8078 -46.8078 -46.8002 -46.8002 -46.7976 -46.7976 -46.7976 -46.7976 -39.7623 -39.7623 -39.7622 -39.7622 -39.5845 -39.5845 -39.5843 -39.5843 -21.1547 -21.1547 -21.1543 -21.1543 -21.1455 -21.1455 -21.1166 -21.1166 -21.1147 -21.1147 -21.0647 -21.0647 -17.4558 -17.4558 -17.4557 -17.4557 -17.1616 -17.1616 -17.1583 -17.1583 -15.5215 -15.5215 -15.5214 -15.5214 -15.2782 -15.2782 -15.2769 -15.2769 -15.0863 -15.0863 -15.0846 -15.0846 -14.6241 -14.6241 -14.6226 -14.6226 -13.5517 -13.5517 -13.5067 -13.5067 -13.4939 -13.4939 -13.4836 -13.4836 -13.4475 -13.4475 -13.4250 -13.4250 -13.4208 -13.4208 -13.3818 -13.3818 -13.3191 -13.3191 -13.2999 -13.2999 -13.2769 -13.2769 -13.2550 -13.2550 0.5575 0.5575 0.5609 0.5609 0.5625 0.5625 0.5645 0.5645 0.5689 0.5689 0.5697 0.5697 0.5698 0.5698 0.5783 0.5783 0.5816 0.5816 0.5821 0.5821 0.5859 0.5859 0.5936 0.5936 0.9997 0.9997 1.0018 1.0018 1.0047 1.0047 1.0051 1.0051 1.0152 1.0152 1.0154 1.0154 1.0226 1.0226 1.0246 1.0246 1.0287 1.0287 1.0328 1.0328 1.0348 1.0348 1.0395 1.0395 1.0397 1.0397 1.0486 1.0486 1.0486 1.0486 1.0556 1.0556 1.0568 1.0568 1.0625 1.0625 6.4964 6.4964 6.7233 6.7233 7.6611 7.6611 8.2627 8.2627 8.6089 8.6089 9.4525 9.4525 10.3902 10.3902 11.2474 11.2474 11.5410 11.5410 11.5737 11.5737 11.8149 11.8149 11.9007 11.9007 11.9142 11.9142 12.4207 12.4207 12.8504 12.8504 12.8885 12.8885 12.8974 12.8974 13.0117 13.0117 13.1343 13.1343 13.3766 13.3766 13.5324 13.5324 13.6378 13.6378 13.6504 13.6504 13.7033 13.7033 13.7544 13.7544 13.7762 13.7762 14.0078 14.0078 14.0924 14.0924 14.2329 14.2329 14.2913 14.2913 14.4920 14.4920 14.7916 14.7916 15.1018 15.1018 15.4372 15.4372 15.8230 15.8230 15.8424 15.8424 16.1084 16.1084 16.4634 16.4634 16.6500 16.6500 16.7538 16.7538 16.8514 16.8514 17.3214 17.3214 17.4347 17.4347 17.4639 17.4639 17.7017 17.7017 17.8194 17.8194 17.8384 17.8384 17.9548 17.9548 17.9672 17.9672 18.1452 18.1452 18.1894 18.1894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0173 0.0173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2893 ( 11098 PWs) bands (ev): -46.8188 -46.8188 -46.8068 -46.8068 -46.8068 -46.8068 -46.8021 -46.8021 -46.7985 -46.7985 -46.7985 -46.7985 -39.7456 -39.7456 -39.7455 -39.7455 -39.6019 -39.6019 -39.6016 -39.6016 -21.1513 -21.1513 -21.1507 -21.1507 -21.1378 -21.1378 -21.1204 -21.1204 -21.1186 -21.1186 -21.0724 -21.0724 -17.4097 -17.4097 -17.4093 -17.4093 -17.1742 -17.1742 -17.1712 -17.1712 -15.4628 -15.4628 -15.4625 -15.4625 -15.2607 -15.2607 -15.2585 -15.2585 -15.1054 -15.1054 -15.1029 -15.1029 -14.7353 -14.7353 -14.7340 -14.7340 -13.5354 -13.5354 -13.5267 -13.5267 -13.5087 -13.5087 -13.4874 -13.4874 -13.4380 -13.4380 -13.4205 -13.4205 -13.3920 -13.3920 -13.3796 -13.3796 -13.3276 -13.3276 -13.2961 -13.2961 -13.2866 -13.2866 -13.2637 -13.2637 0.5569 0.5569 0.5597 0.5597 0.5623 0.5623 0.5640 0.5640 0.5680 0.5680 0.5691 0.5691 0.5713 0.5713 0.5791 0.5791 0.5812 0.5812 0.5826 0.5826 0.5856 0.5856 0.5920 0.5920 0.9979 0.9979 1.0031 1.0031 1.0062 1.0062 1.0076 1.0076 1.0112 1.0112 1.0135 1.0135 1.0199 1.0199 1.0223 1.0223 1.0271 1.0271 1.0335 1.0335 1.0353 1.0353 1.0367 1.0367 1.0436 1.0436 1.0472 1.0472 1.0538 1.0538 1.0572 1.0572 1.0590 1.0590 1.0611 1.0611 6.7110 6.7110 6.9322 6.9322 7.7858 7.7858 8.3829 8.3829 8.5836 8.5836 9.0735 9.0735 10.3264 10.3264 10.8745 10.8745 11.4540 11.4540 11.5140 11.5140 11.7299 11.7299 11.9130 11.9130 12.2401 12.2401 12.5648 12.5648 12.6919 12.6919 13.0596 13.0596 13.0875 13.0875 13.1302 13.1302 13.2450 13.2450 13.3877 13.3877 13.4647 13.4647 13.6228 13.6228 13.7072 13.7072 13.7923 13.7923 13.9204 13.9204 14.0231 14.0231 14.0720 14.0720 14.1535 14.1535 14.1812 14.1812 14.5287 14.5287 14.5320 14.5320 14.8628 14.8628 15.1195 15.1195 15.3944 15.3944 15.5986 15.5986 15.9036 15.9036 16.0101 16.0101 16.1622 16.1622 16.3374 16.3374 16.6792 16.6792 16.9187 16.9187 17.0312 17.0312 17.1174 17.1174 17.3009 17.3009 17.3963 17.3963 17.5053 17.5053 17.5514 17.5514 17.8117 17.8117 17.8980 17.8980 18.1312 18.1312 18.2058 18.2058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5786 ( 11080 PWs) bands (ev): -46.8136 -46.8136 -46.8073 -46.8073 -46.8043 -46.8043 -46.8043 -46.8043 -46.8011 -46.8011 -46.8011 -46.8011 -39.7016 -39.7016 -39.7016 -39.7016 -39.6467 -39.6467 -39.6464 -39.6464 -21.1420 -21.1420 -21.1409 -21.1409 -21.1302 -21.1302 -21.1286 -21.1286 -21.1176 -21.1176 -21.0926 -21.0926 -17.3086 -17.3086 -17.3074 -17.3074 -17.2203 -17.2203 -17.2182 -17.2182 -15.2813 -15.2813 -15.2806 -15.2806 -15.2138 -15.2138 -15.2106 -15.2106 -15.1544 -15.1544 -15.1512 -15.1512 -15.0024 -15.0024 -15.0014 -15.0014 -13.5467 -13.5467 -13.5386 -13.5386 -13.4917 -13.4917 -13.4651 -13.4651 -13.4504 -13.4504 -13.4281 -13.4281 -13.3879 -13.3879 -13.3406 -13.3406 -13.3268 -13.3268 -13.3101 -13.3101 -13.2898 -13.2898 -13.2871 -13.2871 0.5568 0.5568 0.5582 0.5582 0.5610 0.5610 0.5625 0.5625 0.5672 0.5672 0.5679 0.5679 0.5774 0.5774 0.5801 0.5801 0.5805 0.5805 0.5825 0.5825 0.5844 0.5844 0.5874 0.5874 0.9992 0.9992 1.0033 1.0033 1.0060 1.0060 1.0090 1.0090 1.0108 1.0108 1.0130 1.0130 1.0149 1.0149 1.0191 1.0191 1.0253 1.0253 1.0266 1.0266 1.0302 1.0302 1.0372 1.0372 1.0527 1.0527 1.0536 1.0536 1.0549 1.0549 1.0581 1.0581 1.0599 1.0599 1.0616 1.0616 7.3166 7.3166 7.4831 7.4831 8.0019 8.0019 8.1966 8.1966 8.3479 8.3479 8.4844 8.4844 10.3294 10.3294 10.6883 10.6883 11.0279 11.0279 11.1781 11.1781 11.7474 11.7474 12.0269 12.0269 12.7508 12.7508 12.7941 12.7941 12.8269 12.8269 13.0824 13.0824 13.0935 13.0935 13.2179 13.2179 13.4750 13.4750 13.5117 13.5117 13.6122 13.6122 13.7533 13.7533 13.8742 13.8742 13.9844 13.9844 13.9972 13.9972 14.1409 14.1409 14.2041 14.2041 14.3577 14.3577 14.5804 14.5804 14.6225 14.6225 14.6315 14.6315 14.7093 14.7093 15.2248 15.2248 15.4371 15.4371 15.5876 15.5876 15.7195 15.7195 15.7990 15.7990 15.9977 15.9977 16.1534 16.1534 16.2534 16.2534 16.3260 16.3260 16.4806 16.4806 16.5841 16.5841 16.9012 16.9012 17.0822 17.0822 17.1075 17.1075 17.5422 17.5422 17.6579 17.6579 17.7709 17.7709 17.9543 17.9543 18.3368 18.3368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9996 0.9996 0.8815 0.8815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11112 PWs) bands (ev): -46.8207 -46.8207 -46.8078 -46.8078 -46.8078 -46.8078 -46.8002 -46.8002 -46.7976 -46.7976 -46.7976 -46.7976 -39.7623 -39.7623 -39.7622 -39.7622 -39.5846 -39.5846 -39.5844 -39.5844 -21.1548 -21.1548 -21.1545 -21.1545 -21.1455 -21.1455 -21.1165 -21.1165 -21.1147 -21.1147 -21.0648 -21.0648 -17.4559 -17.4559 -17.4557 -17.4557 -17.1616 -17.1616 -17.1583 -17.1583 -15.5216 -15.5216 -15.5214 -15.5214 -15.2783 -15.2783 -15.2768 -15.2768 -15.0863 -15.0863 -15.0846 -15.0846 -14.6241 -14.6241 -14.6226 -14.6226 -13.5517 -13.5517 -13.5066 -13.5066 -13.4941 -13.4941 -13.4835 -13.4835 -13.4475 -13.4475 -13.4258 -13.4258 -13.4201 -13.4201 -13.3821 -13.3821 -13.3191 -13.3191 -13.2994 -13.2994 -13.2769 -13.2769 -13.2553 -13.2553 0.5566 0.5566 0.5597 0.5597 0.5610 0.5610 0.5668 0.5668 0.5686 0.5686 0.5708 0.5708 0.5731 0.5731 0.5769 0.5769 0.5799 0.5799 0.5820 0.5820 0.5876 0.5876 0.5921 0.5921 0.9978 0.9978 1.0004 1.0004 1.0070 1.0070 1.0077 1.0077 1.0128 1.0128 1.0159 1.0159 1.0237 1.0237 1.0249 1.0249 1.0285 1.0285 1.0304 1.0304 1.0358 1.0358 1.0393 1.0393 1.0409 1.0409 1.0477 1.0477 1.0485 1.0485 1.0548 1.0548 1.0582 1.0582 1.0618 1.0618 6.3710 6.3710 7.0889 7.0889 7.3419 7.3419 8.1495 8.1495 8.9208 8.9208 9.2905 9.2905 10.6715 10.6715 10.9057 10.9057 11.5565 11.5565 11.6745 11.6745 11.8268 11.8268 11.9381 11.9381 12.1984 12.1984 12.2667 12.2667 12.3797 12.3797 12.7838 12.7838 12.8375 12.8375 13.0958 13.0958 13.2764 13.2764 13.3773 13.3773 13.5345 13.5345 13.6210 13.6210 13.6592 13.6592 13.7684 13.7684 13.8727 13.8727 13.8902 13.8902 14.0387 14.0387 14.1770 14.1770 14.2598 14.2598 14.2772 14.2772 14.3297 14.3297 14.7945 14.7945 15.0839 15.0839 15.4537 15.4537 15.7893 15.7893 15.9037 15.9037 16.0898 16.0898 16.3938 16.3938 16.5375 16.5375 16.7692 16.7692 16.8887 16.8887 17.2430 17.2430 17.5617 17.5617 17.6023 17.6023 17.6996 17.6996 17.8227 17.8227 17.8445 17.8445 18.0434 18.0434 18.0773 18.0773 18.1793 18.1793 18.2038 18.2038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0140 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2893 ( 11108 PWs) bands (ev): -46.8188 -46.8188 -46.8068 -46.8068 -46.8068 -46.8068 -46.8022 -46.8022 -46.7985 -46.7985 -46.7985 -46.7985 -39.7457 -39.7457 -39.7456 -39.7456 -39.6018 -39.6018 -39.6016 -39.6016 -21.1513 -21.1513 -21.1508 -21.1508 -21.1379 -21.1379 -21.1204 -21.1204 -21.1186 -21.1186 -21.0724 -21.0724 -17.4097 -17.4097 -17.4093 -17.4093 -17.1742 -17.1742 -17.1712 -17.1712 -15.4628 -15.4628 -15.4625 -15.4625 -15.2607 -15.2607 -15.2585 -15.2585 -15.1054 -15.1054 -15.1029 -15.1029 -14.7354 -14.7354 -14.7339 -14.7339 -13.5354 -13.5354 -13.5267 -13.5267 -13.5086 -13.5086 -13.4874 -13.4874 -13.4379 -13.4379 -13.4206 -13.4206 -13.3918 -13.3918 -13.3800 -13.3800 -13.3277 -13.3277 -13.2955 -13.2955 -13.2872 -13.2872 -13.2638 -13.2638 0.5564 0.5564 0.5593 0.5593 0.5607 0.5607 0.5658 0.5658 0.5665 0.5665 0.5711 0.5711 0.5742 0.5742 0.5776 0.5776 0.5801 0.5801 0.5813 0.5813 0.5874 0.5874 0.5911 0.5911 0.9974 0.9974 1.0022 1.0022 1.0060 1.0060 1.0083 1.0083 1.0112 1.0112 1.0151 1.0151 1.0209 1.0209 1.0217 1.0217 1.0260 1.0260 1.0336 1.0336 1.0348 1.0348 1.0367 1.0367 1.0433 1.0433 1.0475 1.0475 1.0542 1.0542 1.0574 1.0574 1.0589 1.0589 1.0605 1.0605 6.5908 6.5908 7.2773 7.2773 7.5156 7.5156 8.2174 8.2174 8.8767 8.8767 8.9786 8.9786 10.4859 10.4859 10.8603 10.8603 11.2698 11.2698 11.4017 11.4017 11.7856 11.7856 12.0930 12.0930 12.2516 12.2516 12.5326 12.5326 12.5569 12.5569 13.0054 13.0054 13.0545 13.0545 13.1925 13.1925 13.2249 13.2249 13.3781 13.3781 13.5208 13.5208 13.5938 13.5938 13.7129 13.7129 13.8535 13.8535 13.9302 13.9302 14.0709 14.0709 14.1286 14.1286 14.1529 14.1529 14.2936 14.2936 14.4606 14.4606 14.5002 14.5002 14.8238 14.8238 15.0492 15.0492 15.3518 15.3518 15.6566 15.6566 15.7513 15.7513 15.9466 15.9466 16.2743 16.2743 16.5580 16.5580 16.6265 16.6265 16.8326 16.8326 17.1654 17.1654 17.2532 17.2532 17.2756 17.2756 17.4362 17.4362 17.5469 17.5469 17.5971 17.5971 17.7662 17.7662 17.8641 17.8641 17.9977 17.9977 18.3073 18.3073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5786 ( 11090 PWs) bands (ev): -46.8136 -46.8136 -46.8073 -46.8073 -46.8043 -46.8043 -46.8043 -46.8043 -46.8011 -46.8011 -46.8011 -46.8011 -39.7017 -39.7017 -39.7016 -39.7016 -39.6468 -39.6468 -39.6465 -39.6465 -21.1420 -21.1420 -21.1409 -21.1409 -21.1302 -21.1302 -21.1287 -21.1287 -21.1177 -21.1177 -21.0927 -21.0927 -17.3086 -17.3086 -17.3074 -17.3074 -17.2203 -17.2203 -17.2182 -17.2182 -15.2813 -15.2813 -15.2806 -15.2806 -15.2138 -15.2138 -15.2106 -15.2106 -15.1545 -15.1545 -15.1512 -15.1512 -15.0024 -15.0024 -15.0013 -15.0013 -13.5466 -13.5466 -13.5387 -13.5387 -13.4917 -13.4917 -13.4650 -13.4650 -13.4505 -13.4505 -13.4281 -13.4281 -13.3879 -13.3879 -13.3406 -13.3406 -13.3268 -13.3268 -13.3102 -13.3102 -13.2898 -13.2898 -13.2871 -13.2871 0.5563 0.5563 0.5577 0.5577 0.5613 0.5613 0.5629 0.5629 0.5676 0.5676 0.5698 0.5698 0.5764 0.5764 0.5773 0.5773 0.5805 0.5805 0.5828 0.5828 0.5854 0.5854 0.5879 0.5879 0.9993 0.9993 1.0045 1.0045 1.0051 1.0051 1.0082 1.0082 1.0099 1.0099 1.0128 1.0128 1.0149 1.0149 1.0208 1.0208 1.0237 1.0237 1.0288 1.0288 1.0298 1.0298 1.0366 1.0366 1.0521 1.0521 1.0534 1.0534 1.0555 1.0555 1.0587 1.0587 1.0600 1.0600 1.0608 1.0608 7.2014 7.2014 7.7955 7.7955 7.9052 7.9052 8.0648 8.0648 8.3566 8.3566 8.4729 8.4729 10.3766 10.3766 10.8381 10.8381 10.9415 10.9415 11.2673 11.2673 11.4866 11.4866 11.9807 11.9807 12.6809 12.6809 12.8281 12.8281 13.0111 13.0111 13.0891 13.0891 13.1704 13.1704 13.2813 13.2813 13.4595 13.4595 13.4901 13.4901 13.5645 13.5645 13.7680 13.7680 13.9311 13.9311 13.9933 13.9933 14.0370 14.0370 14.1511 14.1511 14.2211 14.2211 14.2583 14.2583 14.4270 14.4270 14.5333 14.5333 14.7373 14.7373 14.7896 14.7896 15.0947 15.0947 15.1487 15.1487 15.5407 15.5407 15.7436 15.7436 15.8792 15.8792 16.0749 16.0749 16.1561 16.1561 16.3364 16.3364 16.4641 16.4641 16.6806 16.6806 16.9207 16.9207 16.9580 16.9580 17.1478 17.1478 17.1894 17.1894 17.3651 17.3651 17.4321 17.4321 17.4614 17.4614 17.6027 17.6027 18.4579 18.4579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4866 0.4866 0.0199 0.0199 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14.7366 ev ! total energy = -2249.79448217 Ry Harris-Foulkes estimate = -2249.79448218 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -729.58361011 Ry hartree contribution = 517.15857786 Ry xc contribution = -585.23604180 Ry ewald contribution = -1452.13288701 Ry smearing contrib. (-TS) = -0.00052111 Ry convergence has been achieved in 10 iterations Writing output data file Hf3Nb2Ga3.save init_run : 7.48s CPU 7.61s WALL ( 1 calls) electrons : 211.06s CPU 212.50s WALL ( 1 calls) Called by init_run: wfcinit : 6.91s CPU 6.98s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 188.24s CPU 189.43s WALL ( 10 calls) sum_band : 20.55s CPU 20.77s WALL ( 10 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.07s CPU 0.06s WALL ( 11 calls) newd : 2.28s CPU 2.30s WALL ( 11 calls) mix_rho : 0.05s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.17s WALL ( 252 calls) cegterg : 184.83s CPU 185.98s WALL ( 120 calls) Called by sum_band: sum_band:bec : 2.72s CPU 2.73s WALL ( 120 calls) addusdens : 0.86s CPU 0.86s WALL ( 10 calls) Called by *egterg: h_psi : 94.18s CPU 95.23s WALL ( 573 calls) s_psi : 18.07s CPU 18.06s WALL ( 573 calls) g_psi : 0.11s CPU 0.10s WALL ( 441 calls) cdiaghg : 59.84s CPU 59.95s WALL ( 561 calls) cegterg:over : 7.88s CPU 7.87s WALL ( 441 calls) cegterg:upda : 4.79s CPU 4.82s WALL ( 441 calls) cegterg:last : 2.00s CPU 2.00s WALL ( 120 calls) cdiaghg:chol : 3.03s CPU 3.05s WALL ( 561 calls) cdiaghg:inve : 2.67s CPU 2.65s WALL ( 561 calls) cdiaghg:para : 4.96s CPU 4.98s WALL ( 1122 calls) Called by h_psi: h_psi:vloc : 72.48s CPU 73.54s WALL ( 573 calls) h_psi:vnl : 21.50s CPU 21.52s WALL ( 573 calls) add_vuspsi : 11.61s CPU 11.65s WALL ( 573 calls) General routines calbec : 13.40s CPU 13.39s WALL ( 693 calls) fft : 0.18s CPU 0.18s WALL ( 325 calls) ffts : 0.03s CPU 0.04s WALL ( 84 calls) fftw : 82.27s CPU 83.58s WALL ( 384816 calls) interpolate : 0.09s CPU 0.08s WALL ( 84 calls) Parallel routines fft_scatter : 52.34s CPU 53.02s WALL ( 385225 calls) PWSCF : 3m48.95s CPU 3m52.89s WALL This run was terminated on: 21:30: 2 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=