Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 3:35:14 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 41 25 7 1466 711 107 Max 43 26 8 1473 732 112 Sum 2965 1843 517 105797 52045 7823 bravais-lattice index = 14 lattice parameter (alat) = 12.7916 a.u. unit-cell volume = 1467.6955 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 98.00 number of Kohn-Sham states= 118 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 263.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.791555 celldm(2)= 1.000000 celldm(3)= 0.809721 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 0.809721 ) 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 1.234994 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Sr 10.00 87.62000 Sr( 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 ) ( 0.4048604 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4048604 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4048604 ) 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 ) ( 0.4048604 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4048604 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4048604 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4048604 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4048604 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4048604 ) 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 ) ( 0.4048604 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4048604 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4048604 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3087484), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6174968), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.3087484), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.6174968), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.3087484), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.6174968), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.3087484), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.6174968), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 Dense grid: 105797 G-vectors FFT dimensions: ( 72, 72, 54) Smooth grid: 52045 G-vectors FFT dimensions: ( 54, 54, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 188, 118) NL pseudopotentials 0.39 Mb ( 94, 272) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1473) G-vector shells 0.01 Mb ( 720) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.35 Mb ( 188, 472) Each subspace H/S matrix 0.09 Mb ( 78, 78) Each matrix 0.98 Mb ( 272, 2, 118) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 97.96722, renormalised to 98.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 45.5 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.46E-04, avg # of iterations = 7.8 total cpu time spent up to now is 19.3 secs total energy = -981.46878819 Ry Harris-Foulkes estimate = -981.59011555 Ry estimated scf accuracy < 0.16394581 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 4.2 total cpu time spent up to now is 27.0 secs total energy = -981.50461499 Ry Harris-Foulkes estimate = -981.59116614 Ry estimated scf accuracy < 0.17252179 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 2.4 total cpu time spent up to now is 31.9 secs total energy = -981.54002437 Ry Harris-Foulkes estimate = -981.54137790 Ry estimated scf accuracy < 0.00285409 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-06, avg # of iterations = 6.2 total cpu time spent up to now is 41.5 secs total energy = -981.54173188 Ry Harris-Foulkes estimate = -981.54187108 Ry estimated scf accuracy < 0.00034068 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-07, avg # of iterations = 2.4 total cpu time spent up to now is 46.5 secs total energy = -981.54177567 Ry Harris-Foulkes estimate = -981.54177796 Ry estimated scf accuracy < 0.00000868 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-09, avg # of iterations = 3.5 total cpu time spent up to now is 53.3 secs total energy = -981.54177853 Ry Harris-Foulkes estimate = -981.54177881 Ry estimated scf accuracy < 0.00000061 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-10, avg # of iterations = 2.2 total cpu time spent up to now is 59.1 secs total energy = -981.54177868 Ry Harris-Foulkes estimate = -981.54177871 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.16E-11, avg # of iterations = 2.5 total cpu time spent up to now is 65.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6507 PWs) bands (ev): -25.0700 -25.0700 -25.0659 -25.0659 -8.0168 -8.0168 -7.9807 -7.9807 -6.9529 -6.9529 -6.9064 -6.9064 -6.8721 -6.8721 -6.8259 -6.8259 -4.8506 -4.8506 -4.8474 -4.8474 -4.8346 -4.8346 -4.8232 -4.8232 -4.8224 -4.8224 -4.8109 -4.8109 -4.7933 -4.7933 -4.7801 -4.7801 -4.7721 -4.7721 -4.7594 -4.7594 -4.7473 -4.7473 -4.7297 -4.7297 -4.0315 -4.0315 -4.0238 -4.0238 -4.0169 -4.0169 -4.0056 -4.0056 -3.9897 -3.9897 -3.9791 -3.9791 -3.9537 -3.9537 -3.9365 -3.9365 -3.9290 -3.9290 -3.9286 -3.9286 -3.9153 -3.9153 -3.8841 -3.8841 -3.8730 -3.8730 -3.8158 -3.8158 -3.8113 -3.8113 -3.8052 -3.8052 -3.7797 -3.7797 -3.7679 -3.7679 1.6415 1.6415 4.5972 4.5972 5.5512 5.5512 5.5592 5.5592 6.5380 6.5380 6.5557 6.5557 7.1444 7.1444 8.1358 8.1358 9.5420 9.5420 10.4651 10.4651 10.5184 10.5184 10.8427 10.8427 10.8675 10.8675 11.1361 11.1361 11.2044 11.2044 11.2707 11.2707 11.2952 11.2952 13.5117 13.5118 13.8982 13.9024 13.9066 13.9066 13.9825 13.9825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3087 ( 6489 PWs) bands (ev): -25.0692 -25.0692 -25.0664 -25.0664 -8.0120 -8.0120 -7.9867 -7.9867 -6.9449 -6.9449 -6.9129 -6.9129 -6.8626 -6.8626 -6.8293 -6.8293 -4.8459 -4.8459 -4.8450 -4.8450 -4.8362 -4.8362 -4.8246 -4.8246 -4.8186 -4.8186 -4.8142 -4.8142 -4.7867 -4.7867 -4.7848 -4.7848 -4.7786 -4.7786 -4.7689 -4.7689 -4.7486 -4.7486 -4.7425 -4.7425 -4.0327 -4.0327 -4.0294 -4.0294 -4.0130 -4.0130 -4.0107 -4.0107 -4.0014 -4.0014 -3.9631 -3.9631 -3.9620 -3.9620 -3.9311 -3.9311 -3.9275 -3.9275 -3.9224 -3.9224 -3.9184 -3.9184 -3.8945 -3.8945 -3.8608 -3.8608 -3.8402 -3.8402 -3.8324 -3.8324 -3.7893 -3.7893 -3.7751 -3.7751 -3.7708 -3.7708 2.0148 2.0148 4.1761 4.1761 5.7658 5.7658 5.7732 5.7732 6.5269 6.5269 6.5380 6.5380 7.4786 7.4786 7.6373 7.6373 9.1585 9.1585 9.2004 9.2004 9.3728 9.3728 9.4592 9.4592 10.6099 10.6099 12.2541 12.2541 13.0626 13.0626 13.1248 13.1248 13.1940 13.1941 13.2683 13.2683 13.6969 13.6969 13.7276 13.7276 14.0300 14.0356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6175 ( 6538 PWs) bands (ev): -25.0677 -25.0677 -25.0677 -25.0677 -8.0000 -8.0000 -8.0000 -8.0000 -6.9281 -6.9281 -6.9281 -6.9281 -6.8429 -6.8429 -6.8429 -6.8429 -4.8400 -4.8400 -4.8400 -4.8400 -4.8349 -4.8349 -4.8349 -4.8349 -4.8146 -4.8146 -4.8146 -4.8146 -4.7797 -4.7797 -4.7797 -4.7797 -4.7789 -4.7789 -4.7789 -4.7789 -4.7612 -4.7612 -4.7612 -4.7612 -4.0353 -4.0353 -4.0353 -4.0353 -4.0146 -4.0146 -4.0146 -4.0146 -3.9874 -3.9874 -3.9874 -3.9874 -3.9438 -3.9438 -3.9438 -3.9438 -3.9167 -3.9167 -3.9167 -3.9167 -3.8981 -3.8981 -3.8981 -3.8981 -3.8821 -3.8821 -3.8821 -3.8821 -3.7978 -3.7978 -3.7978 -3.7978 -3.7757 -3.7757 -3.7757 -3.7757 3.0168 3.0168 3.0168 3.0168 6.2577 6.2577 6.2577 6.2577 6.2643 6.2643 6.2643 6.2643 7.9039 7.9039 7.9039 7.9039 8.6401 8.6401 8.6401 8.6401 8.7046 8.7046 8.7046 8.7046 10.7137 10.7137 10.7137 10.7137 14.0398 14.0398 14.0398 14.0398 14.3082 14.3082 14.3082 14.3082 14.3147 14.3147 14.3147 14.3147 14.9998 14.9998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6523 PWs) bands (ev): -25.0694 -25.0694 -25.0663 -25.0663 -8.0161 -8.0161 -7.9894 -7.9894 -6.9521 -6.9521 -6.9190 -6.9190 -6.8764 -6.8764 -6.8428 -6.8428 -4.8433 -4.8433 -4.8350 -4.8350 -4.8297 -4.8297 -4.8171 -4.8171 -4.8110 -4.8110 -4.8075 -4.8075 -4.7955 -4.7955 -4.7801 -4.7801 -4.7632 -4.7632 -4.7532 -4.7532 -4.7328 -4.7328 -4.7273 -4.7273 -4.0349 -4.0349 -4.0213 -4.0213 -4.0023 -4.0023 -3.9951 -3.9951 -3.9800 -3.9800 -3.9758 -3.9758 -3.9562 -3.9562 -3.9489 -3.9489 -3.9209 -3.9209 -3.9206 -3.9206 -3.9021 -3.9021 -3.8875 -3.8875 -3.8723 -3.8723 -3.8270 -3.8270 -3.8224 -3.8224 -3.8127 -3.8127 -3.8007 -3.8007 -3.7849 -3.7849 1.9543 1.9543 4.0955 4.0955 4.7772 4.7772 5.3191 5.3191 6.7612 6.7612 7.1616 7.1616 8.2493 8.2493 8.4766 8.4766 9.5532 9.5532 9.7758 9.7758 9.8377 9.8377 10.1764 10.1764 10.3050 10.3050 11.4725 11.4725 11.7559 11.7559 11.8165 11.8165 11.9316 11.9316 12.3473 12.3473 13.8366 13.8366 13.8577 13.8577 14.5621 14.5621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0264 0.0264 0.0000 0.0000 0.0000 0.0000 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 0.3087 ( 6504 PWs) bands (ev): -25.0688 -25.0688 -25.0667 -25.0667 -8.0127 -8.0127 -7.9939 -7.9939 -6.9463 -6.9463 -6.9231 -6.9231 -6.8689 -6.8689 -6.8440 -6.8440 -4.8423 -4.8423 -4.8323 -4.8323 -4.8309 -4.8309 -4.8174 -4.8174 -4.8115 -4.8115 -4.8064 -4.8064 -4.7876 -4.7876 -4.7807 -4.7807 -4.7748 -4.7748 -4.7585 -4.7585 -4.7406 -4.7406 -4.7358 -4.7358 -4.0301 -4.0301 -4.0222 -4.0222 -4.0069 -4.0069 -3.9984 -3.9984 -3.9850 -3.9850 -3.9703 -3.9703 -3.9566 -3.9566 -3.9383 -3.9383 -3.9329 -3.9329 -3.9182 -3.9182 -3.9084 -3.9084 -3.8921 -3.8921 -3.8632 -3.8632 -3.8463 -3.8463 -3.8376 -3.8376 -3.8058 -3.8058 -3.7982 -3.7982 -3.7841 -3.7841 2.3192 2.3192 4.1541 4.1541 4.8124 4.8124 5.5364 5.5364 5.9914 5.9914 6.9021 6.9021 8.1223 8.1223 8.4089 8.4089 8.9417 8.9417 9.0565 9.0565 9.6234 9.6234 10.2993 10.2993 10.9931 10.9931 11.7344 11.7344 11.8370 11.8370 12.6453 12.6453 12.8827 12.8827 13.3363 13.3363 13.4275 13.4275 13.9137 13.9137 14.4379 14.4379 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 0.0396 0.0396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.6175 ( 6476 PWs) bands (ev): -25.0676 -25.0676 -25.0676 -25.0676 -8.0039 -8.0039 -8.0039 -8.0039 -6.9340 -6.9340 -6.9340 -6.9340 -6.8532 -6.8532 -6.8532 -6.8532 -4.8381 -4.8381 -4.8381 -4.8381 -4.8240 -4.8240 -4.8240 -4.8240 -4.8076 -4.8076 -4.8076 -4.8076 -4.7813 -4.7813 -4.7813 -4.7813 -4.7709 -4.7709 -4.7709 -4.7709 -4.7492 -4.7492 -4.7492 -4.7492 -4.0268 -4.0268 -4.0268 -4.0268 -4.0027 -4.0027 -4.0027 -4.0027 -3.9817 -3.9817 -3.9817 -3.9817 -3.9448 -3.9448 -3.9448 -3.9448 -3.9219 -3.9219 -3.9219 -3.9219 -3.9033 -3.9033 -3.9033 -3.9033 -3.8724 -3.8724 -3.8724 -3.8724 -3.8171 -3.8171 -3.8171 -3.8171 -3.7907 -3.7907 -3.7907 -3.7907 3.2842 3.2842 3.2842 3.2842 5.3359 5.3359 5.3359 5.3359 6.1506 6.1506 6.1506 6.1506 8.0023 8.0023 8.0023 8.0023 9.1999 9.1999 9.1999 9.1999 9.3454 9.3454 9.3454 9.3454 11.2938 11.2938 11.2938 11.2938 12.7370 12.7370 12.7370 12.7370 13.8092 13.8092 13.8092 13.8092 13.9999 13.9999 13.9999 13.9999 14.5591 14.5591 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6492 PWs) bands (ev): -25.0685 -25.0685 -25.0671 -25.0671 -8.0126 -8.0126 -8.0009 -8.0009 -6.9469 -6.9469 -6.9357 -6.9357 -6.8798 -6.8798 -6.8602 -6.8602 -4.8385 -4.8385 -4.8268 -4.8268 -4.8187 -4.8187 -4.8101 -4.8101 -4.8090 -4.8090 -4.7986 -4.7986 -4.7951 -4.7951 -4.7802 -4.7802 -4.7517 -4.7517 -4.7473 -4.7473 -4.7282 -4.7282 -4.7157 -4.7157 -4.0279 -4.0279 -4.0243 -4.0243 -4.0000 -4.0000 -3.9821 -3.9821 -3.9733 -3.9733 -3.9693 -3.9693 -3.9562 -3.9562 -3.9384 -3.9384 -3.9271 -3.9271 -3.9191 -3.9191 -3.8956 -3.8956 -3.8747 -3.8747 -3.8603 -3.8603 -3.8574 -3.8574 -3.8313 -3.8313 -3.8224 -3.8224 -3.8210 -3.8210 -3.8053 -3.8053 2.7456 2.7456 2.9509 2.9509 4.5762 4.5762 5.1735 5.1735 7.1228 7.1228 8.0078 8.0078 8.3910 8.3910 8.5877 8.5877 9.2298 9.2298 9.3091 9.3091 9.4525 9.4525 9.6436 9.6436 11.3091 11.3091 11.3986 11.3986 12.0234 12.0234 12.3996 12.3996 12.6873 12.6873 12.7939 12.7939 13.0640 13.0640 13.5284 13.5284 13.6332 13.6332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3087 ( 6506 PWs) bands (ev): -25.0682 -25.0682 -25.0672 -25.0672 -8.0114 -8.0114 -8.0032 -8.0032 -6.9449 -6.9449 -6.9366 -6.9366 -6.8739 -6.8739 -6.8591 -6.8591 -4.8379 -4.8379 -4.8307 -4.8307 -4.8168 -4.8168 -4.8094 -4.8094 -4.8071 -4.8071 -4.7979 -4.7979 -4.7878 -4.7878 -4.7782 -4.7782 -4.7665 -4.7665 -4.7508 -4.7508 -4.7371 -4.7371 -4.7227 -4.7227 -4.0242 -4.0242 -4.0117 -4.0117 -4.0025 -4.0025 -3.9864 -3.9864 -3.9760 -3.9760 -3.9689 -3.9689 -3.9524 -3.9524 -3.9420 -3.9420 -3.9367 -3.9367 -3.9111 -3.9111 -3.9061 -3.9061 -3.8890 -3.8890 -3.8682 -3.8682 -3.8509 -3.8509 -3.8399 -3.8399 -3.8312 -3.8312 -3.8125 -3.8125 -3.8056 -3.8056 3.1012 3.1012 3.2597 3.2597 4.6384 4.6384 5.3938 5.3938 5.7295 5.7295 7.1354 7.1354 7.5028 7.5028 8.6889 8.6889 9.5367 9.5367 9.9740 9.9740 10.3113 10.3113 10.4004 10.4004 11.4614 11.4614 11.6170 11.6170 11.8900 11.8900 12.0470 12.0470 12.1631 12.1631 12.7401 12.7401 12.8779 12.8779 13.5319 13.5319 13.8068 13.8068 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 0.0168 0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.6175 ( 6508 PWs) bands (ev): -25.0676 -25.0676 -25.0676 -25.0676 -8.0079 -8.0079 -8.0079 -8.0079 -6.9403 -6.9403 -6.9403 -6.9403 -6.8629 -6.8629 -6.8629 -6.8629 -4.8360 -4.8360 -4.8360 -4.8360 -4.8136 -4.8136 -4.8136 -4.8136 -4.8013 -4.8013 -4.8013 -4.8013 -4.7796 -4.7796 -4.7796 -4.7796 -4.7666 -4.7666 -4.7666 -4.7666 -4.7357 -4.7357 -4.7357 -4.7357 -4.0120 -4.0120 -4.0120 -4.0120 -3.9974 -3.9974 -3.9974 -3.9974 -3.9752 -3.9752 -3.9752 -3.9752 -3.9394 -3.9394 -3.9394 -3.9394 -3.9321 -3.9321 -3.9321 -3.9321 -3.9030 -3.9030 -3.9030 -3.9030 -3.8683 -3.8683 -3.8683 -3.8683 -3.8360 -3.8360 -3.8360 -3.8360 -3.8085 -3.8085 -3.8085 -3.8085 3.8231 3.8231 3.8231 3.8231 4.4374 4.4374 4.4374 4.4374 6.0591 6.0591 6.0591 6.0591 7.6401 7.6401 7.6401 7.6401 10.1122 10.1122 10.1122 10.1122 11.0444 11.0444 11.0444 11.0444 11.3088 11.3088 11.3088 11.3088 11.7097 11.7097 11.7097 11.7097 12.2468 12.2468 12.2468 12.2468 14.0513 14.0513 14.0513 14.0513 14.4297 14.4297 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6501 PWs) bands (ev): -25.0685 -25.0685 -25.0671 -25.0671 -8.0126 -8.0126 -8.0008 -8.0008 -6.9479 -6.9479 -6.9340 -6.9340 -6.8789 -6.8789 -6.8620 -6.8620 -4.8327 -4.8327 -4.8276 -4.8276 -4.8213 -4.8213 -4.8120 -4.8120 -4.8081 -4.8081 -4.8018 -4.8018 -4.7974 -4.7974 -4.7766 -4.7766 -4.7544 -4.7544 -4.7392 -4.7392 -4.7295 -4.7295 -4.7191 -4.7191 -4.0362 -4.0362 -4.0167 -4.0167 -3.9957 -3.9957 -3.9843 -3.9843 -3.9755 -3.9755 -3.9662 -3.9662 -3.9591 -3.9591 -3.9548 -3.9548 -3.9223 -3.9223 -3.9067 -3.9067 -3.8906 -3.8906 -3.8764 -3.8764 -3.8608 -3.8608 -3.8439 -3.8439 -3.8352 -3.8352 -3.8302 -3.8302 -3.8230 -3.8230 -3.8085 -3.8085 2.5497 2.5497 3.5710 3.5710 3.7521 3.7521 5.8999 5.8999 6.7842 6.7842 7.6252 7.6252 8.4089 8.4089 8.7513 8.7513 9.3781 9.3781 9.4588 9.4588 9.5104 9.5104 10.2158 10.2158 10.6052 10.6052 10.9821 10.9821 12.3086 12.3086 12.3822 12.3822 12.5884 12.5884 12.6273 12.6273 13.3707 13.3707 13.4049 13.4049 13.6674 13.6674 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 0.9503 0.9503 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3087 ( 6528 PWs) bands (ev): -25.0682 -25.0682 -25.0672 -25.0672 -8.0115 -8.0115 -8.0031 -8.0031 -6.9455 -6.9455 -6.9353 -6.9353 -6.8735 -6.8735 -6.8604 -6.8604 -4.8342 -4.8342 -4.8279 -4.8279 -4.8220 -4.8220 -4.8124 -4.8124 -4.8047 -4.8047 -4.8003 -4.8003 -4.7879 -4.7879 -4.7789 -4.7789 -4.7649 -4.7649 -4.7459 -4.7459 -4.7372 -4.7372 -4.7266 -4.7266 -4.0283 -4.0283 -4.0110 -4.0110 -3.9982 -3.9982 -3.9891 -3.9891 -3.9736 -3.9736 -3.9710 -3.9710 -3.9564 -3.9564 -3.9473 -3.9473 -3.9291 -3.9291 -3.9165 -3.9165 -3.8970 -3.8970 -3.8827 -3.8827 -3.8647 -3.8647 -3.8527 -3.8527 -3.8427 -3.8427 -3.8260 -3.8260 -3.8203 -3.8203 -3.8085 -3.8085 2.8979 2.8979 3.8372 3.8372 4.0387 4.0387 5.4928 5.4928 6.2261 6.2261 6.3614 6.3614 8.3389 8.3389 8.4562 8.4562 9.5782 9.5782 9.8080 9.8080 10.2625 10.2625 10.4410 10.4410 11.2059 11.2059 11.3246 11.3246 11.6871 11.6871 11.8763 11.8763 12.4522 12.4522 12.9829 12.9829 13.4366 13.4366 13.7273 13.7273 13.9930 13.9930 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 0.3818 0.3818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.6175 ( 6516 PWs) bands (ev): -25.0676 -25.0676 -25.0676 -25.0676 -8.0085 -8.0085 -8.0072 -8.0072 -6.9418 -6.9418 -6.9380 -6.9380 -6.8639 -6.8639 -6.8628 -6.8628 -4.8346 -4.8346 -4.8314 -4.8314 -4.8234 -4.8234 -4.8099 -4.8099 -4.8007 -4.8007 -4.8007 -4.8007 -4.7831 -4.7831 -4.7802 -4.7802 -4.7706 -4.7706 -4.7535 -4.7535 -4.7402 -4.7402 -4.7370 -4.7370 -4.0159 -4.0159 -4.0128 -4.0128 -3.9958 -3.9958 -3.9937 -3.9937 -3.9872 -3.9872 -3.9611 -3.9611 -3.9551 -3.9551 -3.9377 -3.9377 -3.9332 -3.9332 -3.9231 -3.9231 -3.9077 -3.9077 -3.8826 -3.8826 -3.8724 -3.8724 -3.8686 -3.8686 -3.8435 -3.8435 -3.8289 -3.8289 -3.8137 -3.8137 -3.8108 -3.8108 3.7447 3.7447 3.7488 3.7488 4.7232 4.7232 4.7252 4.7252 5.5649 5.5649 5.5692 5.5692 8.7446 8.7446 8.7488 8.7488 8.9943 8.9943 9.0069 9.0069 10.6132 10.6132 10.6315 10.6315 11.3446 11.3446 11.4022 11.4022 11.9719 11.9719 12.0025 12.0025 13.2447 13.2447 13.2513 13.2513 13.7559 13.7559 13.7915 13.7915 14.0532 14.0532 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.2559 ev ! total energy = -981.54177869 Ry Harris-Foulkes estimate = -981.54177869 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -260.79675993 Ry hartree contribution = 204.47850043 Ry xc contribution = -314.00941849 Ry ewald contribution = -611.21370908 Ry smearing contrib. (-TS) = -0.00039162 Ry convergence has been achieved in 8 iterations Writing output data file SrIn3.save init_run : 2.10s CPU 2.18s WALL ( 1 calls) electrons : 60.68s CPU 61.41s WALL ( 1 calls) Called by init_run: wfcinit : 1.78s CPU 1.82s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 53.11s CPU 53.69s WALL ( 9 calls) sum_band : 6.62s CPU 6.71s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.05s WALL ( 9 calls) newd : 0.93s CPU 0.93s WALL ( 9 calls) mix_rho : 0.02s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.06s WALL ( 228 calls) cegterg : 52.27s CPU 52.80s WALL ( 108 calls) Called by sum_band: sum_band:bec : 1.09s CPU 1.10s WALL ( 108 calls) addusdens : 0.36s CPU 0.37s WALL ( 9 calls) Called by *egterg: h_psi : 28.26s CPU 28.74s WALL ( 564 calls) s_psi : 2.93s CPU 2.90s WALL ( 564 calls) g_psi : 0.02s CPU 0.03s WALL ( 444 calls) cdiaghg : 18.41s CPU 18.53s WALL ( 540 calls) cegterg:over : 1.92s CPU 1.91s WALL ( 444 calls) cegterg:upda : 1.04s CPU 0.98s WALL ( 444 calls) cegterg:last : 0.38s CPU 0.38s WALL ( 108 calls) cdiaghg:chol : 0.72s CPU 0.74s WALL ( 540 calls) cdiaghg:inve : 0.56s CPU 0.58s WALL ( 540 calls) cdiaghg:para : 1.28s CPU 1.28s WALL ( 1080 calls) Called by h_psi: h_psi:vloc : 24.14s CPU 24.58s WALL ( 564 calls) h_psi:vnl : 4.10s CPU 4.12s WALL ( 564 calls) add_vuspsi : 2.21s CPU 2.24s WALL ( 564 calls) General routines calbec : 2.55s CPU 2.52s WALL ( 672 calls) fft : 0.14s CPU 0.13s WALL ( 273 calls) ffts : 0.02s CPU 0.03s WALL ( 72 calls) fftw : 27.48s CPU 27.99s WALL ( 172084 calls) interpolate : 0.06s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 19.16s CPU 19.21s WALL ( 172429 calls) PWSCF : 1m 7.68s CPU 1m 9.40s WALL This run was terminated on: 3:36:23 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=