Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:36:51 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 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 57 41 11 2136 1301 187 Max 59 42 12 2140 1322 192 Sum 4153 3001 823 153895 94559 13615 bravais-lattice index = 14 lattice parameter (alat) = 15.0460 a.u. unit-cell volume = 2103.2475 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 198.00 number of Kohn-Sham states= 238 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 15.045998 celldm(2)= 1.000000 celldm(3)= 0.713012 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 0.713012 ) 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 1.402501 ) 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 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) 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 ) ( -0.3565059 ) 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 ) ( 0.3565059 ) 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 ) ( -0.3565059 ) 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 ) ( -0.3565059 ) 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 ) ( 0.3565059 ) 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 ) ( 0.3565059 ) 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 ) ( 0.3565059 ) 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 ) ( -0.3565059 ) 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 ) ( 0.3565059 ) 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 ) ( 0.3565059 ) 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 ) ( -0.3565059 ) 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 ) ( -0.3565059 ) 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 0.2805003), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5610005), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2805003), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5610005), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2805003), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5610005), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2805003), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5610005), 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: 153895 G-vectors FFT dimensions: ( 80, 80, 60) Smooth grid: 94559 G-vectors FFT dimensions: ( 72, 72, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.19 Mb ( 328, 238) NL pseudopotentials 1.36 Mb ( 164, 544) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2137) G-vector shells 0.01 Mb ( 1042) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.76 Mb ( 328, 952) Each subspace H/S matrix 0.38 Mb ( 158, 158) Each matrix 3.95 Mb ( 544, 2, 238) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 197.96561, renormalised to 198.00000 Starting wfc are 308 randomized atomic wfcs total cpu time spent up to now is 10.3 secs per-process dynamical memory: 66.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.00E-04, avg # of iterations = 2.0 total cpu time spent up to now is 41.3 secs total energy = -2277.72350823 Ry Harris-Foulkes estimate = -2278.45467049 Ry estimated scf accuracy < 1.01128991 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-04, avg # of iterations = 5.9 total cpu time spent up to now is 73.1 secs total energy = -2276.58509613 Ry Harris-Foulkes estimate = -2279.66218420 Ry estimated scf accuracy < 12.73986396 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-04, avg # of iterations = 6.0 total cpu time spent up to now is 100.1 secs total energy = -2278.17292756 Ry Harris-Foulkes estimate = -2278.25687915 Ry estimated scf accuracy < 0.37713270 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 2.2 total cpu time spent up to now is 114.5 secs total energy = -2278.20932313 Ry Harris-Foulkes estimate = -2278.21318383 Ry estimated scf accuracy < 0.00893833 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-06, avg # of iterations = 6.6 total cpu time spent up to now is 146.2 secs total energy = -2278.21223568 Ry Harris-Foulkes estimate = -2278.21278254 Ry estimated scf accuracy < 0.00127322 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-07, avg # of iterations = 2.4 total cpu time spent up to now is 162.9 secs total energy = -2278.21242963 Ry Harris-Foulkes estimate = -2278.21252166 Ry estimated scf accuracy < 0.00026293 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 3.0 total cpu time spent up to now is 179.4 secs total energy = -2278.21247010 Ry Harris-Foulkes estimate = -2278.21248508 Ry estimated scf accuracy < 0.00002812 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-08, avg # of iterations = 3.1 total cpu time spent up to now is 195.9 secs total energy = -2278.21247731 Ry Harris-Foulkes estimate = -2278.21247808 Ry estimated scf accuracy < 0.00000160 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-10, avg # of iterations = 3.0 total cpu time spent up to now is 214.7 secs total energy = -2278.21247772 Ry Harris-Foulkes estimate = -2278.21247773 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-11, avg # of iterations = 3.3 total cpu time spent up to now is 234.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11855 PWs) bands (ev): -47.9963 -47.9963 -47.9884 -47.9884 -47.9883 -47.9883 -47.9844 -47.9844 -47.9827 -47.9827 -47.9827 -47.9827 -47.6083 -47.6083 -47.6080 -47.6080 -47.5268 -47.5268 -47.5267 -47.5267 -22.3077 -22.3077 -22.3070 -22.3070 -22.2999 -22.2999 -22.2839 -22.2839 -22.2814 -22.2814 -22.2528 -22.2528 -22.0303 -22.0303 -22.0298 -22.0298 -21.8405 -21.8405 -21.8315 -21.8315 -14.7062 -14.7062 -14.6970 -14.6970 -14.6526 -14.6526 -14.6230 -14.6230 -14.6191 -14.6191 -14.5828 -14.5828 -14.5808 -14.5808 -14.5799 -14.5799 -14.5786 -14.5786 -14.5520 -14.5520 -14.5393 -14.5393 -14.5082 -14.5082 -14.4582 -14.4582 -14.4503 -14.4503 -14.2887 -14.2887 -14.2388 -14.2388 -14.1340 -14.1340 -14.1328 -14.1328 -13.8146 -13.8146 -13.8129 -13.8129 -0.4150 -0.4150 -0.4129 -0.4129 -0.4127 -0.4127 -0.3976 -0.3976 -0.3971 -0.3971 -0.3930 -0.3930 -0.3928 -0.3928 -0.3919 -0.3919 -0.3913 -0.3913 -0.3875 -0.3875 -0.3824 -0.3824 -0.3820 -0.3820 0.0317 0.0317 0.0343 0.0343 0.0391 0.0391 0.0407 0.0407 0.0413 0.0413 0.0474 0.0474 0.0517 0.0517 0.0534 0.0534 0.0603 0.0603 0.0629 0.0629 0.0678 0.0678 0.0691 0.0691 0.0705 0.0705 0.0711 0.0711 0.0735 0.0735 0.0818 0.0818 0.0883 0.0883 0.0934 0.0934 4.6173 4.6173 7.0605 7.0605 7.0962 7.0962 7.6765 7.6765 7.6777 7.6777 8.0943 8.0943 8.7898 8.7898 10.1197 10.1197 10.2988 10.2988 10.3478 10.3478 10.3815 10.3815 10.9596 10.9596 11.0641 11.0641 11.7136 11.7136 11.8457 11.8457 12.2362 12.2362 12.2590 12.2590 12.4891 12.4891 12.7297 12.7297 12.8443 12.8443 12.8633 12.8633 12.8944 12.8944 12.9303 12.9303 12.9661 12.9661 12.9942 12.9942 13.1038 13.1038 13.2349 13.2349 13.2817 13.2817 13.5866 13.5866 13.6447 13.6447 13.6584 13.6584 13.6836 13.6836 14.5422 14.5422 14.7586 14.7586 14.9019 14.9019 14.9700 14.9700 14.9833 14.9833 15.5403 15.5403 15.6531 15.6531 15.8130 15.8130 16.0428 16.0428 16.9647 16.9647 17.0117 17.0117 17.0552 17.0552 17.2984 17.2984 17.6131 17.6131 17.6708 17.6708 17.7096 17.7096 17.7400 17.7400 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 0.9999 0.9999 0.9910 0.9910 0.9759 0.9759 0.8634 0.8634 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2805 ( 11838 PWs) bands (ev): -47.9952 -47.9952 -47.9878 -47.9878 -47.9878 -47.9878 -47.9855 -47.9855 -47.9832 -47.9832 -47.9832 -47.9832 -47.6005 -47.6005 -47.6004 -47.6004 -47.5347 -47.5347 -47.5346 -47.5346 -22.3054 -22.3054 -22.3045 -22.3045 -22.2955 -22.2955 -22.2862 -22.2862 -22.2839 -22.2839 -22.2575 -22.2575 -22.0104 -22.0104 -22.0089 -22.0089 -21.8567 -21.8567 -21.8488 -21.8488 -14.6768 -14.6768 -14.6679 -14.6679 -14.6437 -14.6437 -14.6233 -14.6233 -14.6029 -14.6029 -14.5923 -14.5923 -14.5789 -14.5789 -14.5598 -14.5598 -14.5552 -14.5552 -14.5320 -14.5320 -14.5198 -14.5198 -14.5039 -14.5039 -14.4814 -14.4814 -14.4407 -14.4407 -14.2763 -14.2763 -14.2328 -14.2328 -14.1512 -14.1512 -14.1451 -14.1451 -13.9052 -13.9052 -13.9018 -13.9018 -0.4131 -0.4131 -0.4124 -0.4124 -0.4097 -0.4097 -0.4014 -0.4014 -0.3981 -0.3981 -0.3933 -0.3933 -0.3928 -0.3928 -0.3921 -0.3921 -0.3898 -0.3898 -0.3877 -0.3877 -0.3842 -0.3842 -0.3823 -0.3823 0.0322 0.0322 0.0361 0.0361 0.0361 0.0361 0.0396 0.0396 0.0453 0.0453 0.0463 0.0463 0.0522 0.0522 0.0557 0.0557 0.0566 0.0566 0.0614 0.0614 0.0652 0.0652 0.0671 0.0671 0.0684 0.0684 0.0735 0.0735 0.0791 0.0791 0.0838 0.0838 0.0880 0.0880 0.0921 0.0921 4.8476 4.8476 7.1738 7.1738 7.2099 7.2099 7.4888 7.4888 7.7527 7.7527 7.7564 7.7564 9.0988 9.0988 9.9729 9.9729 10.0902 10.0902 10.6243 10.6243 10.6778 10.6778 10.8248 10.8248 10.9414 10.9414 12.0371 12.0371 12.0902 12.0902 12.1128 12.1128 12.2836 12.2836 12.3105 12.3105 12.4425 12.4425 12.5434 12.5434 12.6945 12.6945 12.7076 12.7076 12.9641 12.9641 12.9857 12.9857 13.0367 13.0367 13.0962 13.0962 13.1010 13.1010 13.4783 13.4783 13.6469 13.6469 13.7036 13.7036 13.8450 13.8450 14.0867 14.0867 14.6460 14.6460 14.7257 14.7257 14.7703 14.7703 14.9532 14.9532 15.0198 15.0198 15.1357 15.1357 15.9115 15.9115 16.0222 16.0222 16.6143 16.6143 16.7418 16.7418 16.8772 16.8772 17.0648 17.0648 17.2578 17.2578 17.4778 17.4778 17.4802 17.4802 17.5784 17.5784 17.7374 17.7374 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 0.9895 0.9895 0.5935 0.5935 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5610 ( 11838 PWs) bands (ev): -47.9922 -47.9922 -47.9885 -47.9885 -47.9864 -47.9864 -47.9864 -47.9864 -47.9846 -47.9846 -47.9846 -47.9846 -47.5802 -47.5802 -47.5802 -47.5802 -47.5551 -47.5551 -47.5551 -47.5551 -22.2996 -22.2996 -22.2982 -22.2982 -22.2924 -22.2924 -22.2904 -22.2904 -22.2839 -22.2839 -22.2694 -22.2694 -21.9602 -21.9602 -21.9565 -21.9565 -21.9013 -21.9013 -21.8951 -21.8951 -14.6651 -14.6651 -14.6625 -14.6625 -14.6214 -14.6214 -14.6198 -14.6198 -14.6087 -14.6087 -14.5857 -14.5857 -14.5486 -14.5486 -14.5195 -14.5195 -14.5110 -14.5110 -14.5074 -14.5074 -14.4989 -14.4989 -14.4935 -14.4935 -14.3820 -14.3820 -14.3587 -14.3587 -14.2415 -14.2415 -14.2131 -14.2131 -14.1919 -14.1919 -14.1774 -14.1774 -14.1300 -14.1300 -14.1218 -14.1218 -0.4106 -0.4106 -0.4080 -0.4080 -0.4066 -0.4066 -0.4022 -0.4022 -0.4021 -0.4021 -0.3955 -0.3955 -0.3931 -0.3931 -0.3930 -0.3930 -0.3888 -0.3888 -0.3887 -0.3887 -0.3864 -0.3864 -0.3835 -0.3835 0.0357 0.0357 0.0385 0.0385 0.0388 0.0388 0.0389 0.0389 0.0433 0.0433 0.0479 0.0479 0.0487 0.0487 0.0511 0.0511 0.0524 0.0524 0.0568 0.0568 0.0633 0.0633 0.0651 0.0651 0.0757 0.0757 0.0782 0.0782 0.0836 0.0836 0.0851 0.0851 0.0868 0.0868 0.0887 0.0887 5.4958 5.4958 6.4442 6.4442 7.4739 7.4739 7.5026 7.5026 7.7651 7.7651 7.7700 7.7700 9.7942 9.7942 9.8933 9.8933 9.9613 9.9613 10.2906 10.2906 10.4263 10.4263 10.9703 10.9703 11.2174 11.2174 11.6950 11.6950 11.8235 11.8235 12.3738 12.3738 12.3786 12.3786 12.4147 12.4147 12.4440 12.4440 12.5170 12.5170 12.7218 12.7218 12.7423 12.7423 12.8149 12.8149 12.8340 12.8340 13.1257 13.1257 13.2003 13.2003 13.2582 13.2582 13.3679 13.3679 13.4369 13.4369 13.5290 13.5290 14.4259 14.4259 14.4287 14.4287 14.5514 14.5514 14.7902 14.7902 14.8688 14.8688 14.8835 14.8835 15.0867 15.0867 15.0992 15.0992 16.4615 16.4615 16.4699 16.4699 16.8695 16.8695 16.9157 16.9157 16.9719 16.9719 16.9728 16.9728 17.0250 17.0250 17.1593 17.1593 17.2378 17.2378 17.2811 17.2811 17.4215 17.4215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11811 PWs) bands (ev): -47.9962 -47.9962 -47.9885 -47.9885 -47.9884 -47.9884 -47.9844 -47.9844 -47.9827 -47.9827 -47.9826 -47.9826 -47.6082 -47.6082 -47.6081 -47.6081 -47.5268 -47.5268 -47.5267 -47.5267 -22.3078 -22.3078 -22.3070 -22.3070 -22.3000 -22.3000 -22.2844 -22.2844 -22.2819 -22.2819 -22.2508 -22.2508 -22.0303 -22.0303 -22.0297 -22.0297 -21.8392 -21.8392 -21.8328 -21.8328 -14.7055 -14.7055 -14.6946 -14.6946 -14.6618 -14.6618 -14.6331 -14.6331 -14.6185 -14.6185 -14.6124 -14.6124 -14.5832 -14.5832 -14.5738 -14.5738 -14.5647 -14.5647 -14.5389 -14.5389 -14.5164 -14.5164 -14.4975 -14.4975 -14.4608 -14.4608 -14.4545 -14.4545 -14.2842 -14.2842 -14.2527 -14.2527 -14.1344 -14.1344 -14.1339 -14.1339 -13.8148 -13.8148 -13.8130 -13.8130 -0.4117 -0.4117 -0.4110 -0.4110 -0.4090 -0.4090 -0.4033 -0.4033 -0.4007 -0.4007 -0.3951 -0.3951 -0.3943 -0.3943 -0.3911 -0.3911 -0.3898 -0.3898 -0.3859 -0.3859 -0.3832 -0.3832 -0.3799 -0.3799 0.0340 0.0340 0.0357 0.0357 0.0389 0.0389 0.0409 0.0409 0.0439 0.0439 0.0465 0.0465 0.0515 0.0515 0.0572 0.0572 0.0609 0.0609 0.0626 0.0626 0.0636 0.0636 0.0650 0.0650 0.0697 0.0697 0.0709 0.0709 0.0723 0.0723 0.0841 0.0841 0.0891 0.0891 0.0928 0.0928 4.8593 4.8593 6.5263 6.5263 6.9185 6.9185 7.5116 7.5116 7.7377 7.7377 8.2327 8.2327 9.1139 9.1139 10.0183 10.0183 10.2098 10.2098 10.4370 10.4370 10.9072 10.9072 11.2482 11.2482 11.2978 11.2978 11.4038 11.4038 11.8297 11.8297 11.9797 11.9797 12.0107 12.0107 12.4377 12.4377 12.6361 12.6361 12.7010 12.7010 12.8933 12.8933 12.9265 12.9265 13.0036 13.0036 13.0639 13.0639 13.1851 13.1851 13.2702 13.2702 13.3323 13.3323 13.3849 13.3849 13.4303 13.4303 13.4564 13.4564 13.5527 13.5527 13.8183 13.8183 14.6172 14.6172 14.7071 14.7071 14.7597 14.7597 15.0380 15.0380 15.0794 15.0794 15.5333 15.5333 15.7581 15.7581 15.8922 15.8922 16.1222 16.1222 16.7970 16.7970 16.8534 16.8534 17.0603 17.0603 17.1951 17.1951 17.2689 17.2689 17.3243 17.3243 17.6574 17.6574 17.8457 17.8457 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2805 ( 11817 PWs) bands (ev): -47.9950 -47.9950 -47.9879 -47.9879 -47.9878 -47.9878 -47.9855 -47.9855 -47.9832 -47.9832 -47.9832 -47.9832 -47.6005 -47.6005 -47.6004 -47.6004 -47.5346 -47.5346 -47.5346 -47.5346 -22.3054 -22.3054 -22.3048 -22.3048 -22.2954 -22.2954 -22.2867 -22.2867 -22.2844 -22.2844 -22.2556 -22.2556 -22.0103 -22.0103 -22.0090 -22.0090 -21.8557 -21.8557 -21.8498 -21.8498 -14.6759 -14.6759 -14.6642 -14.6642 -14.6522 -14.6522 -14.6188 -14.6188 -14.6117 -14.6117 -14.5975 -14.5975 -14.5750 -14.5750 -14.5636 -14.5636 -14.5538 -14.5538 -14.5379 -14.5379 -14.5092 -14.5092 -14.4889 -14.4889 -14.4775 -14.4775 -14.4446 -14.4446 -14.2718 -14.2718 -14.2436 -14.2436 -14.1515 -14.1515 -14.1458 -14.1458 -13.9050 -13.9050 -13.9020 -13.9020 -0.4109 -0.4109 -0.4099 -0.4099 -0.4073 -0.4073 -0.4039 -0.4039 -0.4009 -0.4009 -0.3958 -0.3958 -0.3954 -0.3954 -0.3916 -0.3916 -0.3890 -0.3890 -0.3865 -0.3865 -0.3838 -0.3838 -0.3811 -0.3811 0.0339 0.0339 0.0367 0.0367 0.0376 0.0376 0.0415 0.0415 0.0428 0.0428 0.0471 0.0471 0.0522 0.0522 0.0554 0.0554 0.0574 0.0574 0.0603 0.0603 0.0632 0.0632 0.0660 0.0660 0.0691 0.0691 0.0726 0.0726 0.0790 0.0790 0.0855 0.0855 0.0878 0.0878 0.0914 0.0914 5.0839 5.0839 6.6899 6.6899 7.0249 7.0249 7.5972 7.5972 7.6041 7.6041 7.8609 7.8609 9.2962 9.2962 9.8774 9.8774 10.0056 10.0056 10.4557 10.4557 11.0368 11.0368 11.1558 11.1558 11.3670 11.3670 11.6349 11.6349 11.8318 11.8318 11.9668 11.9668 12.2750 12.2750 12.5133 12.5133 12.5803 12.5803 12.6528 12.6528 12.7127 12.7127 12.7451 12.7451 12.8557 12.8557 12.9716 12.9716 13.0630 13.0630 13.2251 13.2251 13.3464 13.3464 13.4428 13.4428 13.6945 13.6945 13.7542 13.7542 13.8630 13.8630 14.0104 14.0104 14.6294 14.6294 14.7394 14.7394 14.7934 14.7934 14.8634 14.8634 15.0688 15.0688 15.4137 15.4137 15.6713 15.6713 15.9819 15.9819 16.4317 16.4317 16.4874 16.4874 16.6456 16.6456 16.9916 16.9916 17.1141 17.1141 17.2237 17.2237 17.3132 17.3132 17.4448 17.4448 17.5767 17.5767 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 0.7397 0.7397 0.0342 0.0342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5610 ( 11817 PWs) bands (ev): -47.9921 -47.9921 -47.9885 -47.9885 -47.9864 -47.9864 -47.9864 -47.9864 -47.9846 -47.9846 -47.9846 -47.9846 -47.5802 -47.5802 -47.5802 -47.5802 -47.5551 -47.5551 -47.5550 -47.5550 -22.2998 -22.2998 -22.2987 -22.2987 -22.2926 -22.2926 -22.2909 -22.2909 -22.2833 -22.2833 -22.2680 -22.2680 -21.9596 -21.9596 -21.9569 -21.9569 -21.9006 -21.9006 -21.8961 -21.8961 -14.6660 -14.6660 -14.6629 -14.6629 -14.6226 -14.6226 -14.6110 -14.6110 -14.5941 -14.5941 -14.5836 -14.5836 -14.5541 -14.5541 -14.5284 -14.5284 -14.5232 -14.5232 -14.5088 -14.5088 -14.4984 -14.4984 -14.4960 -14.4960 -14.3758 -14.3758 -14.3580 -14.3580 -14.2375 -14.2375 -14.2185 -14.2185 -14.1907 -14.1907 -14.1789 -14.1789 -14.1276 -14.1276 -14.1216 -14.1216 -0.4100 -0.4100 -0.4086 -0.4086 -0.4054 -0.4054 -0.4027 -0.4027 -0.3995 -0.3995 -0.3970 -0.3970 -0.3960 -0.3960 -0.3929 -0.3929 -0.3896 -0.3896 -0.3876 -0.3876 -0.3854 -0.3854 -0.3834 -0.3834 0.0356 0.0356 0.0383 0.0383 0.0387 0.0387 0.0408 0.0408 0.0438 0.0438 0.0466 0.0466 0.0478 0.0478 0.0497 0.0497 0.0548 0.0548 0.0567 0.0567 0.0629 0.0629 0.0649 0.0649 0.0773 0.0773 0.0788 0.0788 0.0833 0.0833 0.0850 0.0850 0.0867 0.0867 0.0885 0.0885 5.7142 5.7142 6.6207 6.6207 7.1202 7.1202 7.3667 7.3667 7.6207 7.6207 7.6420 7.6420 9.5496 9.5496 9.7541 9.7541 9.9324 9.9324 10.1804 10.1804 11.0560 11.0560 11.2637 11.2637 11.4303 11.4303 11.4994 11.4994 12.0118 12.0118 12.0668 12.0668 12.3277 12.3277 12.3653 12.3653 12.6094 12.6094 12.7150 12.7150 12.7426 12.7426 12.8193 12.8193 12.8885 12.8885 12.9421 12.9421 13.1762 13.1762 13.2537 13.2537 13.3457 13.3457 13.4480 13.4480 13.5898 13.5898 13.7470 13.7470 14.4895 14.4895 14.5176 14.5176 14.5746 14.5746 14.7332 14.7332 14.8133 14.8133 14.9312 14.9312 15.1301 15.1301 15.2265 15.2265 15.9195 15.9195 16.0946 16.0946 16.3597 16.3597 16.4580 16.4580 16.5860 16.5860 16.6966 16.6966 16.7283 16.7283 16.9489 16.9489 17.0513 17.0513 17.1626 17.1627 17.3684 17.3684 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 0.9998 0.9998 0.0567 0.0567 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11808 PWs) bands (ev): -47.9960 -47.9960 -47.9886 -47.9886 -47.9884 -47.9884 -47.9844 -47.9844 -47.9827 -47.9827 -47.9826 -47.9826 -47.6082 -47.6082 -47.6081 -47.6081 -47.5268 -47.5268 -47.5268 -47.5268 -22.3084 -22.3084 -22.3070 -22.3070 -22.3003 -22.3003 -22.2850 -22.2850 -22.2819 -22.2819 -22.2490 -22.2490 -22.0301 -22.0301 -22.0299 -22.0299 -21.8375 -21.8375 -21.8347 -21.8347 -14.7023 -14.7023 -14.6946 -14.6946 -14.6694 -14.6694 -14.6425 -14.6425 -14.6264 -14.6264 -14.6156 -14.6156 -14.5824 -14.5824 -14.5788 -14.5788 -14.5578 -14.5578 -14.5316 -14.5316 -14.4894 -14.4894 -14.4861 -14.4861 -14.4633 -14.4633 -14.4618 -14.4618 -14.2750 -14.2750 -14.2735 -14.2735 -14.1351 -14.1351 -14.1350 -14.1350 -13.8150 -13.8150 -13.8133 -13.8133 -0.4108 -0.4108 -0.4095 -0.4095 -0.4061 -0.4061 -0.4035 -0.4035 -0.3985 -0.3985 -0.3966 -0.3966 -0.3952 -0.3952 -0.3950 -0.3950 -0.3921 -0.3921 -0.3841 -0.3841 -0.3840 -0.3840 -0.3789 -0.3789 0.0364 0.0364 0.0375 0.0375 0.0382 0.0382 0.0390 0.0390 0.0460 0.0460 0.0510 0.0510 0.0544 0.0544 0.0551 0.0551 0.0602 0.0602 0.0617 0.0617 0.0617 0.0617 0.0650 0.0650 0.0660 0.0660 0.0701 0.0701 0.0704 0.0704 0.0867 0.0867 0.0883 0.0883 0.0922 0.0922 5.3828 5.3828 5.7656 5.7656 6.8049 6.8049 7.3842 7.3842 7.7217 7.7217 8.4301 8.4301 9.2192 9.2192 10.3667 10.3667 10.4812 10.4812 10.5228 10.5228 10.7785 10.7785 10.8149 10.8149 11.2502 11.2502 11.8898 11.8898 11.9124 11.9124 11.9631 11.9631 12.1808 12.1808 12.2371 12.2371 12.4008 12.4008 12.6694 12.6694 12.7403 12.7403 12.8819 12.8819 12.9630 12.9630 13.0366 13.0366 13.1324 13.1324 13.1691 13.1691 13.2376 13.2376 13.4054 13.4054 13.5087 13.5087 13.6098 13.6098 13.7758 13.7758 14.2837 14.2837 14.3134 14.3134 14.4761 14.4761 14.9045 14.9045 15.0787 15.0787 15.2094 15.2094 15.4554 15.4554 15.8769 15.8769 16.1408 16.1408 16.4758 16.4758 16.5547 16.5547 16.6495 16.6495 16.7375 16.7375 16.9165 16.9165 17.1175 17.1175 17.2154 17.2154 17.5754 17.5754 17.6615 17.6615 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 0.9993 0.9993 0.0072 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2805 ( 11800 PWs) bands (ev): -47.9949 -47.9949 -47.9880 -47.9880 -47.9878 -47.9878 -47.9855 -47.9855 -47.9832 -47.9832 -47.9832 -47.9832 -47.6004 -47.6004 -47.6004 -47.6004 -47.5346 -47.5346 -47.5346 -47.5346 -22.3058 -22.3058 -22.3051 -22.3051 -22.2954 -22.2954 -22.2873 -22.2873 -22.2845 -22.2845 -22.2539 -22.2539 -22.0099 -22.0099 -22.0094 -22.0094 -21.8540 -21.8540 -21.8516 -21.8516 -14.6744 -14.6744 -14.6657 -14.6657 -14.6473 -14.6473 -14.6296 -14.6296 -14.6114 -14.6114 -14.6064 -14.6064 -14.5750 -14.5750 -14.5623 -14.5623 -14.5495 -14.5495 -14.5395 -14.5395 -14.5035 -14.5035 -14.4838 -14.4838 -14.4624 -14.4624 -14.4511 -14.4511 -14.2658 -14.2658 -14.2573 -14.2573 -14.1519 -14.1519 -14.1465 -14.1465 -13.9046 -13.9046 -13.9023 -13.9023 -0.4093 -0.4093 -0.4089 -0.4089 -0.4059 -0.4059 -0.4038 -0.4038 -0.3986 -0.3986 -0.3983 -0.3983 -0.3976 -0.3976 -0.3925 -0.3925 -0.3905 -0.3905 -0.3866 -0.3866 -0.3833 -0.3833 -0.3802 -0.3802 0.0349 0.0349 0.0378 0.0378 0.0398 0.0398 0.0404 0.0404 0.0435 0.0435 0.0489 0.0489 0.0499 0.0499 0.0561 0.0561 0.0575 0.0575 0.0600 0.0600 0.0629 0.0629 0.0636 0.0636 0.0699 0.0699 0.0728 0.0728 0.0776 0.0776 0.0867 0.0867 0.0877 0.0877 0.0906 0.0906 5.5958 5.5958 5.9610 5.9610 6.9167 6.9167 7.4865 7.4865 7.6454 7.6454 7.9808 7.9808 9.2371 9.2371 9.9353 9.9353 10.3668 10.3668 10.4807 10.4807 10.8226 10.8226 11.0659 11.0659 11.2911 11.2911 11.9492 11.9492 12.0044 12.0044 12.1552 12.1552 12.2519 12.2519 12.3559 12.3559 12.4250 12.4250 12.6546 12.6546 12.7532 12.7532 12.7651 12.7651 12.9409 12.9409 13.0871 13.0871 13.0996 13.0996 13.2119 13.2119 13.2775 13.2775 13.6708 13.6708 13.7761 13.7761 13.8493 13.8493 13.8629 13.8629 14.2161 14.2161 14.4074 14.4074 14.5901 14.5901 14.8180 14.8180 15.0052 15.0052 15.1521 15.1521 15.2650 15.2650 15.9471 15.9471 16.0128 16.0128 16.1228 16.1228 16.3054 16.3054 16.3543 16.3543 16.7503 16.7503 16.9060 16.9060 17.0792 17.0792 17.1814 17.1814 17.3061 17.3061 17.4521 17.4521 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 0.9418 0.9418 0.0070 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5610 ( 11814 PWs) bands (ev): -47.9920 -47.9920 -47.9884 -47.9884 -47.9865 -47.9865 -47.9864 -47.9864 -47.9847 -47.9847 -47.9846 -47.9846 -47.5802 -47.5802 -47.5802 -47.5802 -47.5550 -47.5550 -47.5550 -47.5550 -22.3001 -22.3001 -22.2992 -22.2992 -22.2931 -22.2931 -22.2912 -22.2912 -22.2826 -22.2826 -22.2667 -22.2667 -21.9589 -21.9589 -21.9576 -21.9576 -21.8994 -21.8994 -21.8975 -21.8975 -14.6681 -14.6681 -14.6624 -14.6624 -14.6203 -14.6203 -14.5986 -14.5986 -14.5859 -14.5859 -14.5755 -14.5755 -14.5630 -14.5630 -14.5403 -14.5403 -14.5244 -14.5244 -14.5207 -14.5207 -14.5025 -14.5025 -14.4944 -14.4944 -14.3709 -14.3709 -14.3563 -14.3563 -14.2343 -14.2343 -14.2231 -14.2231 -14.1900 -14.1900 -14.1804 -14.1804 -14.1251 -14.1251 -14.1218 -14.1218 -0.4087 -0.4087 -0.4070 -0.4070 -0.4054 -0.4054 -0.4041 -0.4041 -0.4002 -0.4002 -0.3999 -0.3999 -0.3953 -0.3953 -0.3917 -0.3917 -0.3889 -0.3889 -0.3875 -0.3875 -0.3852 -0.3852 -0.3843 -0.3843 0.0352 0.0352 0.0375 0.0375 0.0401 0.0401 0.0424 0.0424 0.0437 0.0437 0.0449 0.0449 0.0472 0.0472 0.0499 0.0499 0.0556 0.0556 0.0569 0.0569 0.0621 0.0621 0.0655 0.0655 0.0783 0.0783 0.0802 0.0802 0.0826 0.0826 0.0838 0.0838 0.0869 0.0869 0.0883 0.0883 6.1941 6.1941 6.4848 6.4848 7.0570 7.0570 7.0706 7.0706 7.3690 7.3690 7.5480 7.5480 9.3523 9.3523 9.7001 9.7001 10.1807 10.1807 10.2281 10.2281 10.8283 10.8283 11.2052 11.2052 11.7095 11.7095 11.7570 11.7570 12.0581 12.0581 12.1218 12.1218 12.2857 12.2857 12.4249 12.4249 12.6470 12.6470 12.6747 12.6747 12.8427 12.8427 13.0056 13.0056 13.0693 13.0693 13.1214 13.1214 13.2182 13.2182 13.3201 13.3201 13.3545 13.3545 13.6954 13.6954 13.8512 13.8512 14.0602 14.0602 14.1357 14.1357 14.2818 14.2818 14.7424 14.7424 14.7674 14.7674 14.9576 14.9576 15.0896 15.0896 15.1558 15.1558 15.3660 15.3660 15.4208 15.4208 15.8289 15.8289 15.9449 15.9449 16.0733 16.0733 16.2126 16.2126 16.3180 16.3180 16.6888 16.6888 16.7632 16.7632 16.8680 16.8680 16.9903 16.9903 17.1384 17.1385 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 0.7267 0.7267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11829 PWs) bands (ev): -47.9960 -47.9960 -47.9886 -47.9886 -47.9884 -47.9884 -47.9844 -47.9844 -47.9827 -47.9827 -47.9826 -47.9826 -47.6082 -47.6082 -47.6081 -47.6081 -47.5268 -47.5268 -47.5268 -47.5268 -22.3079 -22.3079 -22.3075 -22.3075 -22.3002 -22.3002 -22.2845 -22.2845 -22.2826 -22.2826 -22.2491 -22.2491 -22.0302 -22.0302 -22.0299 -22.0299 -21.8375 -21.8375 -21.8348 -21.8348 -14.7039 -14.7039 -14.6918 -14.6918 -14.6681 -14.6681 -14.6472 -14.6472 -14.6252 -14.6252 -14.6155 -14.6155 -14.5829 -14.5829 -14.5799 -14.5799 -14.5553 -14.5553 -14.5306 -14.5306 -14.4904 -14.4904 -14.4857 -14.4857 -14.4650 -14.4650 -14.4607 -14.4607 -14.2796 -14.2796 -14.2690 -14.2690 -14.1352 -14.1352 -14.1350 -14.1350 -13.8150 -13.8150 -13.8135 -13.8135 -0.4147 -0.4147 -0.4072 -0.4072 -0.4035 -0.4035 -0.4027 -0.4027 -0.3995 -0.3995 -0.3981 -0.3981 -0.3963 -0.3963 -0.3934 -0.3934 -0.3902 -0.3902 -0.3850 -0.3850 -0.3849 -0.3849 -0.3791 -0.3791 0.0333 0.0333 0.0351 0.0351 0.0415 0.0415 0.0422 0.0422 0.0472 0.0472 0.0502 0.0502 0.0534 0.0534 0.0553 0.0553 0.0598 0.0598 0.0604 0.0604 0.0621 0.0621 0.0652 0.0652 0.0673 0.0673 0.0694 0.0694 0.0703 0.0703 0.0858 0.0858 0.0893 0.0893 0.0918 0.0918 5.3008 5.3008 6.0265 6.0265 6.5071 6.5071 7.3198 7.3198 8.0130 8.0130 8.2952 8.2952 9.6000 9.6000 9.7993 9.7993 10.3864 10.3864 10.6214 10.6214 10.8105 10.8105 11.0373 11.0373 11.4510 11.4510 11.6166 11.6166 11.6746 11.6746 11.8989 11.8989 12.1626 12.1627 12.3697 12.3697 12.4298 12.4298 12.8077 12.8077 12.8545 12.8545 12.9197 12.9197 12.9756 12.9756 13.0242 13.0242 13.0812 13.0812 13.2487 13.2487 13.2646 13.2646 13.3708 13.3708 13.4988 13.4988 13.6245 13.6245 13.6939 13.6939 14.2199 14.2199 14.3329 14.3329 14.5437 14.5437 14.8945 14.8945 15.0899 15.0899 15.2488 15.2488 15.3994 15.3994 15.8083 15.8083 15.8648 15.8648 16.3606 16.3606 16.7287 16.7287 16.8492 16.8492 16.9421 16.9421 17.1232 17.1232 17.1953 17.1953 17.2820 17.2820 17.5543 17.5543 17.6742 17.6742 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 0.9980 0.9980 0.7489 0.7489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2805 ( 11793 PWs) bands (ev): -47.9949 -47.9949 -47.9880 -47.9880 -47.9879 -47.9879 -47.9855 -47.9855 -47.9832 -47.9832 -47.9832 -47.9832 -47.6005 -47.6005 -47.6004 -47.6004 -47.5346 -47.5346 -47.5346 -47.5346 -22.3057 -22.3057 -22.3052 -22.3052 -22.2953 -22.2953 -22.2868 -22.2868 -22.2850 -22.2850 -22.2539 -22.2539 -22.0099 -22.0099 -22.0093 -22.0093 -21.8541 -21.8541 -21.8515 -21.8515 -14.6760 -14.6760 -14.6612 -14.6612 -14.6504 -14.6504 -14.6292 -14.6292 -14.6124 -14.6124 -14.6057 -14.6057 -14.5758 -14.5758 -14.5644 -14.5644 -14.5479 -14.5479 -14.5379 -14.5379 -14.4987 -14.4987 -14.4891 -14.4891 -14.4626 -14.4626 -14.4503 -14.4503 -14.2677 -14.2677 -14.2554 -14.2554 -14.1519 -14.1519 -14.1464 -14.1464 -13.9044 -13.9044 -13.9025 -13.9025 -0.4128 -0.4128 -0.4067 -0.4067 -0.4047 -0.4047 -0.4022 -0.4022 -0.3999 -0.3999 -0.3990 -0.3990 -0.3966 -0.3966 -0.3913 -0.3913 -0.3906 -0.3906 -0.3867 -0.3867 -0.3852 -0.3852 -0.3797 -0.3797 0.0341 0.0341 0.0363 0.0363 0.0393 0.0393 0.0409 0.0409 0.0468 0.0468 0.0491 0.0491 0.0521 0.0521 0.0534 0.0534 0.0567 0.0567 0.0600 0.0600 0.0629 0.0629 0.0639 0.0639 0.0701 0.0701 0.0726 0.0726 0.0779 0.0779 0.0866 0.0866 0.0878 0.0878 0.0905 0.0905 5.5146 5.5146 6.2164 6.2164 6.6575 6.6575 7.3553 7.3553 7.9083 7.9083 7.9214 7.9214 9.6181 9.6181 9.6938 9.6938 10.2367 10.2367 10.2760 10.2760 10.8953 10.8953 11.0254 11.0254 11.6589 11.6589 11.7469 11.7469 11.8009 11.8009 12.2335 12.2335 12.3499 12.3499 12.3958 12.3958 12.4829 12.4829 12.5085 12.5085 12.7879 12.7879 12.8454 12.8454 12.9258 12.9258 13.0586 13.0586 13.1266 13.1266 13.3507 13.3507 13.4034 13.4034 13.4639 13.4639 13.6968 13.6968 13.8605 13.8606 13.9060 13.9060 14.2034 14.2034 14.4235 14.4235 14.5139 14.5139 14.8341 14.8341 14.8467 14.8467 15.0836 15.0836 15.5610 15.5610 15.8034 15.8034 15.9827 15.9827 16.1432 16.1432 16.3902 16.3902 16.5928 16.5928 16.7378 16.7378 17.0180 17.0180 17.1102 17.1102 17.1452 17.1452 17.2920 17.2920 17.3827 17.3827 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 0.7062 0.7062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5610 ( 11805 PWs) bands (ev): -47.9920 -47.9920 -47.9884 -47.9884 -47.9865 -47.9865 -47.9864 -47.9864 -47.9847 -47.9847 -47.9846 -47.9846 -47.5802 -47.5802 -47.5802 -47.5802 -47.5550 -47.5550 -47.5550 -47.5550 -22.3000 -22.3000 -22.2992 -22.2992 -22.2928 -22.2928 -22.2914 -22.2914 -22.2825 -22.2825 -22.2668 -22.2668 -21.9589 -21.9589 -21.9576 -21.9576 -21.8993 -21.8993 -21.8974 -21.8974 -14.6677 -14.6677 -14.6631 -14.6631 -14.6194 -14.6194 -14.5993 -14.5993 -14.5868 -14.5868 -14.5755 -14.5755 -14.5614 -14.5614 -14.5369 -14.5369 -14.5288 -14.5288 -14.5208 -14.5208 -14.5024 -14.5024 -14.4940 -14.4940 -14.3709 -14.3709 -14.3563 -14.3563 -14.2349 -14.2349 -14.2223 -14.2223 -14.1903 -14.1903 -14.1802 -14.1802 -14.1248 -14.1248 -14.1219 -14.1219 -0.4096 -0.4096 -0.4070 -0.4070 -0.4049 -0.4049 -0.4037 -0.4037 -0.4000 -0.4000 -0.3984 -0.3984 -0.3954 -0.3954 -0.3919 -0.3919 -0.3903 -0.3903 -0.3886 -0.3886 -0.3858 -0.3858 -0.3823 -0.3823 0.0352 0.0352 0.0386 0.0386 0.0395 0.0395 0.0421 0.0421 0.0428 0.0428 0.0444 0.0444 0.0471 0.0471 0.0512 0.0512 0.0551 0.0551 0.0585 0.0585 0.0617 0.0617 0.0652 0.0652 0.0787 0.0787 0.0794 0.0794 0.0828 0.0828 0.0849 0.0849 0.0859 0.0859 0.0884 0.0884 6.1109 6.1109 6.7362 6.7362 6.9225 6.9225 7.0669 7.0669 7.3972 7.3972 7.4273 7.4273 9.5561 9.5561 9.8372 9.8372 10.0744 10.0744 10.1632 10.1632 10.6058 10.6058 11.0247 11.0247 11.7497 11.7497 11.9532 11.9532 12.0408 12.0408 12.2607 12.2607 12.3754 12.3754 12.5297 12.5297 12.6056 12.6056 12.6933 12.6933 12.8247 12.8247 12.9642 12.9642 13.0082 13.0082 13.0961 13.0961 13.2230 13.2230 13.3031 13.3031 13.4432 13.4432 13.5920 13.5920 13.8060 13.8060 13.9413 13.9413 14.2181 14.2181 14.3663 14.3663 14.5944 14.5944 14.7174 14.7174 14.7832 14.7832 14.9641 14.9641 15.2039 15.2039 15.4123 15.4123 15.6204 15.6204 16.0634 16.0634 16.1099 16.1099 16.2145 16.2145 16.3474 16.3474 16.4227 16.4227 16.5389 16.5389 16.6202 16.6202 16.7614 16.7614 16.9677 16.9677 17.0824 17.0824 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 0.9998 0.9998 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13.7087 ev ! total energy = -2278.21247773 Ry Harris-Foulkes estimate = -2278.21247774 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -754.13048859 Ry hartree contribution = 518.51481726 Ry xc contribution = -677.11413586 Ry ewald contribution = -1365.48193452 Ry smearing contrib. (-TS) = -0.00073603 Ry convergence has been achieved in 10 iterations Writing output data file Hf5Ga3.save init_run : 7.06s CPU 7.19s WALL ( 1 calls) electrons : 220.60s CPU 224.68s WALL ( 1 calls) Called by init_run: wfcinit : 6.33s CPU 6.40s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 196.20s CPU 197.54s WALL ( 11 calls) sum_band : 22.35s CPU 22.58s WALL ( 11 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 0.07s WALL ( 11 calls) newd : 2.04s CPU 2.07s WALL ( 11 calls) mix_rho : 0.04s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.19s WALL ( 276 calls) cegterg : 192.39s CPU 193.64s WALL ( 132 calls) Called by sum_band: sum_band:bec : 2.99s CPU 2.97s WALL ( 132 calls) addusdens : 0.66s CPU 0.68s WALL ( 11 calls) Called by *egterg: h_psi : 97.59s CPU 98.73s WALL ( 619 calls) s_psi : 18.82s CPU 18.80s WALL ( 619 calls) g_psi : 0.11s CPU 0.11s WALL ( 475 calls) cdiaghg : 61.61s CPU 61.77s WALL ( 595 calls) cegterg:over : 8.12s CPU 8.09s WALL ( 475 calls) cegterg:upda : 5.06s CPU 5.06s WALL ( 475 calls) cegterg:last : 2.16s CPU 2.15s WALL ( 132 calls) cdiaghg:chol : 3.19s CPU 3.23s WALL ( 595 calls) cdiaghg:inve : 2.68s CPU 2.66s WALL ( 595 calls) cdiaghg:para : 5.23s CPU 5.27s WALL ( 1190 calls) Called by h_psi: h_psi:vloc : 74.95s CPU 76.01s WALL ( 619 calls) h_psi:vnl : 22.42s CPU 22.49s WALL ( 619 calls) add_vuspsi : 12.06s CPU 12.02s WALL ( 619 calls) General routines calbec : 14.14s CPU 14.27s WALL ( 751 calls) fft : 0.20s CPU 0.20s WALL ( 335 calls) ffts : 0.04s CPU 0.04s WALL ( 88 calls) fftw : 85.77s CPU 87.28s WALL ( 401132 calls) interpolate : 0.09s CPU 0.09s WALL ( 88 calls) Parallel routines fft_scatter : 54.87s CPU 55.44s WALL ( 401555 calls) PWSCF : 3m57.56s CPU 4m 5.20s WALL This run was terminated on: 21:40:56 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=