Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:32:46 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 70 42 11 2840 1314 195 Max 71 43 12 2842 1351 202 Sum 5041 3049 847 204553 96047 14323 bravais-lattice index = 14 lattice parameter (alat) = 16.8401 a.u. unit-cell volume = 2922.0237 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 140.00 number of Kohn-Sham states= 168 kinetic-energy cutoff = 39.0000 Ry charge density cutoff = 258.0000 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)= 16.840104 celldm(2)= 1.000000 celldm(3)= 0.706511 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 0.706511 ) 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 1.415407 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Sb 5.00 121.76000 Sb( 1.00) Y 11.00 88.90590 Y( 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 ) ( 0.3532554 ) 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 ) ( 0.3532554 ) 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 ) ( 0.3532554 ) 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 ) ( 0.3532554 ) 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 ) ( 0.3532554 ) 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 ) ( 0.3532554 ) 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 ) ( 0.3532554 ) 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 ) ( 0.3532554 ) 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 ) ( 0.3532554 ) 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 ) ( 0.3532554 ) 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 ) ( 0.3532554 ) 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 ) ( 0.3532554 ) 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3538517), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7077033), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3538517), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7077033), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3538517), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7077033), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 204553 G-vectors FFT dimensions: ( 90, 90, 64) Smooth grid: 96047 G-vectors FFT dimensions: ( 72, 72, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.89 Mb ( 348, 168) NL pseudopotentials 1.44 Mb ( 174, 544) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2842) G-vector shells 0.01 Mb ( 1364) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.57 Mb ( 348, 672) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 2.79 Mb ( 544, 2, 168) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 139.95580, renormalised to 140.00000 Starting wfc are 308 randomized atomic wfcs total cpu time spent up to now is 9.6 secs per-process dynamical memory: 67.3 Mb Self-consistent Calculation iteration # 1 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.12E-04, avg # of iterations = 3.2 total cpu time spent up to now is 28.8 secs total energy = -955.51163846 Ry Harris-Foulkes estimate = -955.72078179 Ry estimated scf accuracy < 0.31315461 Ry iteration # 2 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-04, avg # of iterations = 6.0 total cpu time spent up to now is 47.8 secs total energy = -955.26510990 Ry Harris-Foulkes estimate = -956.09283456 Ry estimated scf accuracy < 3.14443131 Ry iteration # 3 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-04, avg # of iterations = 5.1 total cpu time spent up to now is 64.2 secs total energy = -955.66126363 Ry Harris-Foulkes estimate = -955.67827537 Ry estimated scf accuracy < 0.04882629 Ry iteration # 4 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-05, avg # of iterations = 3.0 total cpu time spent up to now is 75.6 secs total energy = -955.66913291 Ry Harris-Foulkes estimate = -955.67087891 Ry estimated scf accuracy < 0.00423957 Ry iteration # 5 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-06, avg # of iterations = 5.2 total cpu time spent up to now is 89.9 secs total energy = -955.67018581 Ry Harris-Foulkes estimate = -955.67022615 Ry estimated scf accuracy < 0.00014170 Ry iteration # 6 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 4.0 total cpu time spent up to now is 102.9 secs total energy = -955.67022771 Ry Harris-Foulkes estimate = -955.67023553 Ry estimated scf accuracy < 0.00001533 Ry iteration # 7 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 3.4 total cpu time spent up to now is 115.4 secs total energy = -955.67023216 Ry Harris-Foulkes estimate = -955.67023251 Ry estimated scf accuracy < 0.00000117 Ry iteration # 8 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-10, avg # of iterations = 4.0 total cpu time spent up to now is 128.5 secs total energy = -955.67023245 Ry Harris-Foulkes estimate = -955.67023245 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-11, avg # of iterations = 4.1 total cpu time spent up to now is 142.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12071 PWs) bands (ev): -32.2538 -32.2538 -32.2424 -32.2424 -32.2423 -32.2423 -32.2357 -32.2357 -32.2338 -32.2338 -32.2338 -32.2338 -31.9593 -31.9593 -31.9588 -31.9588 -31.8565 -31.8565 -31.8559 -31.8559 -13.2761 -13.2761 -13.2746 -13.2746 -13.2704 -13.2704 -13.2548 -13.2548 -13.2424 -13.2424 -13.2100 -13.2100 -13.1513 -13.1513 -13.1507 -13.1507 -12.9213 -12.9213 -12.8888 -12.8888 -11.9024 -11.9024 -11.8812 -11.8812 -11.8740 -11.8740 -11.8732 -11.8732 -11.8510 -11.8510 -11.8469 -11.8469 -11.8384 -11.8384 -11.8120 -11.8120 -11.7987 -11.7987 -11.7931 -11.7931 -11.7922 -11.7922 -11.7717 -11.7717 -11.7564 -11.7564 -11.7427 -11.7427 -11.5849 -11.5849 -11.5575 -11.5575 -11.4597 -11.4597 -11.4546 -11.4546 -11.2372 -11.2372 -11.2362 -11.2362 0.0083 0.0083 0.8978 0.8978 0.9032 0.9032 1.5027 1.5027 1.5068 1.5068 1.6080 1.6080 5.7489 5.7489 6.1449 6.1449 6.6043 6.6043 6.7751 6.7751 6.8433 6.8433 6.8748 6.8748 7.1503 7.1503 7.1557 7.1557 7.2354 7.2354 7.5871 7.5871 7.8422 7.8422 8.3264 8.3264 8.3637 8.3637 8.5689 8.5689 8.6642 8.6642 8.6915 8.6915 8.6921 8.6921 9.4203 9.4203 9.7277 9.7277 9.7391 9.7391 9.8931 9.8931 9.9082 9.9082 10.1663 10.1663 10.3591 10.3591 10.5048 10.5048 10.5059 10.5059 10.5600 10.5600 11.1842 11.1842 11.2806 11.2806 11.3139 11.3139 11.6858 11.6858 11.7206 11.7206 11.7308 11.7308 11.7599 11.7599 12.2800 12.2800 12.9518 12.9518 12.9608 12.9608 13.1770 13.1772 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 0.9985 0.9985 0.9983 0.9983 0.9181 0.9181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3539 ( 12000 PWs) bands (ev): -32.2512 -32.2512 -32.2410 -32.2410 -32.2410 -32.2410 -32.2383 -32.2383 -32.2350 -32.2350 -32.2350 -32.2350 -31.9444 -31.9444 -31.9440 -31.9440 -31.8716 -31.8716 -31.8712 -31.8712 -13.2742 -13.2742 -13.2700 -13.2700 -13.2620 -13.2620 -13.2590 -13.2590 -13.2466 -13.2466 -13.2187 -13.2187 -13.0972 -13.0972 -13.0915 -13.0915 -12.9359 -12.9359 -12.9086 -12.9086 -11.9002 -11.9002 -11.8860 -11.8860 -11.8721 -11.8721 -11.8619 -11.8619 -11.8557 -11.8557 -11.8355 -11.8355 -11.8346 -11.8346 -11.7945 -11.7945 -11.7837 -11.7837 -11.7814 -11.7814 -11.7679 -11.7679 -11.7578 -11.7578 -11.7545 -11.7545 -11.7298 -11.7298 -11.5695 -11.5695 -11.5461 -11.5461 -11.4807 -11.4807 -11.4720 -11.4720 -11.3519 -11.3519 -11.3486 -11.3486 0.2096 0.2096 1.0026 1.0026 1.0070 1.0070 1.3249 1.3249 1.4430 1.4430 1.4456 1.4456 6.0387 6.0387 6.2438 6.2438 6.3173 6.3173 6.4740 6.4740 6.7510 6.7510 6.9356 6.9356 7.1477 7.1477 7.5951 7.5951 7.6952 7.6952 7.7044 7.7044 7.8530 7.8530 7.8782 7.8782 8.3558 8.3558 8.4612 8.4612 8.5751 8.5751 8.6793 8.6793 8.6864 8.6864 8.8107 8.8107 9.7052 9.7052 9.9534 9.9534 9.9887 9.9887 10.0065 10.0065 10.3751 10.3751 10.3850 10.3850 10.4153 10.4153 10.5854 10.5854 10.9225 10.9225 11.3966 11.3966 11.4142 11.4142 11.5490 11.5490 11.6672 11.6672 11.6995 11.6995 11.9648 11.9648 11.9678 11.9678 12.7681 12.7681 12.7857 12.7857 13.0291 13.0291 13.1170 13.1170 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 0.6339 0.6339 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7077 ( 11928 PWs) bands (ev): -32.2447 -32.2447 -32.2447 -32.2447 -32.2380 -32.2380 -32.2380 -32.2380 -32.2380 -32.2380 -32.2380 -32.2380 -31.9079 -31.9079 -31.9079 -31.9079 -31.9079 -31.9079 -31.9079 -31.9079 -13.2677 -13.2677 -13.2677 -13.2677 -13.2587 -13.2587 -13.2587 -13.2587 -13.2402 -13.2402 -13.2402 -13.2402 -12.9959 -12.9959 -12.9959 -12.9959 -12.9798 -12.9798 -12.9798 -12.9798 -11.8897 -11.8897 -11.8897 -11.8897 -11.8661 -11.8661 -11.8661 -11.8661 -11.8545 -11.8545 -11.8545 -11.8545 -11.7946 -11.7946 -11.7946 -11.7946 -11.7769 -11.7769 -11.7769 -11.7769 -11.7676 -11.7676 -11.7676 -11.7676 -11.5883 -11.5883 -11.5883 -11.5883 -11.5761 -11.5761 -11.5761 -11.5761 -11.5289 -11.5289 -11.5289 -11.5289 -11.5111 -11.5111 -11.5111 -11.5111 0.7296 0.7296 0.7296 0.7296 1.2444 1.2444 1.2444 1.2444 1.2457 1.2457 1.2457 1.2457 6.3253 6.3253 6.3253 6.3253 6.4087 6.4087 6.4087 6.4087 6.7974 6.7974 6.7974 6.7974 7.2326 7.2326 7.2326 7.2326 7.7227 7.7227 7.7227 7.7227 7.8820 7.8820 7.8820 7.8820 8.2049 8.2049 8.2049 8.2049 8.7059 8.7059 8.7059 8.7059 8.7379 8.7379 8.7379 8.7379 9.7385 9.7385 9.7385 9.7385 10.1776 10.1776 10.1776 10.1776 10.1985 10.1985 10.1985 10.1985 11.3542 11.3542 11.3542 11.3542 11.4847 11.4847 11.4847 11.4847 11.5140 11.5140 11.5140 11.5140 11.5504 11.5504 11.5504 11.5504 12.4050 12.4050 12.4050 12.4050 12.5425 12.5425 12.5425 12.5425 12.5535 12.5535 12.5535 12.5535 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 12021 PWs) bands (ev): -32.2534 -32.2534 -32.2428 -32.2428 -32.2423 -32.2423 -32.2357 -32.2357 -32.2339 -32.2339 -32.2337 -32.2337 -31.9592 -31.9592 -31.9588 -31.9588 -31.8563 -31.8563 -31.8560 -31.8560 -13.2791 -13.2791 -13.2760 -13.2760 -13.2727 -13.2727 -13.2523 -13.2523 -13.2413 -13.2413 -13.2052 -13.2052 -13.1513 -13.1513 -13.1511 -13.1511 -12.9149 -12.9149 -12.8961 -12.8961 -11.9149 -11.9149 -11.8840 -11.8840 -11.8736 -11.8736 -11.8643 -11.8643 -11.8596 -11.8596 -11.8420 -11.8420 -11.8302 -11.8302 -11.8155 -11.8155 -11.8036 -11.8036 -11.8006 -11.8006 -11.7721 -11.7721 -11.7613 -11.7613 -11.7566 -11.7566 -11.7448 -11.7448 -11.5815 -11.5815 -11.5707 -11.5707 -11.4594 -11.4594 -11.4563 -11.4563 -11.2374 -11.2374 -11.2364 -11.2364 0.2189 0.2189 0.7015 0.7015 0.8240 0.8240 1.4103 1.4103 1.5241 1.5241 1.6866 1.6866 5.8827 5.8827 6.2567 6.2567 6.4900 6.4900 6.7375 6.7375 6.8476 6.8476 7.0565 7.0565 7.2364 7.2364 7.3569 7.3569 7.4127 7.4127 7.6006 7.6006 7.6471 7.6471 7.8992 7.8992 8.1118 8.1118 8.3186 8.3186 8.4093 8.4093 8.7209 8.7209 8.7985 8.7985 9.3647 9.3647 9.4996 9.4996 9.8156 9.8156 10.1255 10.1255 10.2176 10.2176 10.2568 10.2568 10.2819 10.2819 10.4633 10.4633 10.6143 10.6143 10.8764 10.8764 11.4156 11.4156 11.4518 11.4518 11.5798 11.5798 11.6537 11.6537 11.7347 11.7347 11.8118 11.8118 11.9354 11.9354 12.3284 12.3284 12.6367 12.6367 12.6548 12.6548 12.9709 12.9709 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 0.9999 0.9999 0.1719 0.1719 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.3539 ( 12010 PWs) bands (ev): -32.2508 -32.2508 -32.2414 -32.2414 -32.2411 -32.2411 -32.2383 -32.2383 -32.2351 -32.2351 -32.2350 -32.2350 -31.9442 -31.9442 -31.9440 -31.9440 -31.8715 -31.8715 -31.8713 -31.8713 -13.2756 -13.2756 -13.2719 -13.2719 -13.2627 -13.2627 -13.2568 -13.2568 -13.2468 -13.2468 -13.2147 -13.2147 -13.0963 -13.0963 -13.0931 -13.0931 -12.9307 -12.9307 -12.9148 -12.9148 -11.9096 -11.9096 -11.8832 -11.8832 -11.8659 -11.8659 -11.8628 -11.8628 -11.8442 -11.8442 -11.8359 -11.8359 -11.8327 -11.8327 -11.8010 -11.8010 -11.7949 -11.7949 -11.7846 -11.7846 -11.7736 -11.7736 -11.7635 -11.7635 -11.7375 -11.7375 -11.7221 -11.7221 -11.5662 -11.5662 -11.5546 -11.5546 -11.4794 -11.4794 -11.4736 -11.4736 -11.3513 -11.3513 -11.3490 -11.3490 0.4048 0.4048 0.8333 0.8333 0.9215 0.9215 1.3594 1.3594 1.3970 1.3970 1.4759 1.4759 5.9801 5.9801 6.2039 6.2039 6.2694 6.2694 6.3849 6.3849 6.9000 6.9000 7.2176 7.2176 7.3232 7.3232 7.4550 7.4550 7.5976 7.5976 7.7705 7.7705 7.8278 7.8278 7.9709 7.9709 8.1061 8.1061 8.3067 8.3067 8.5087 8.5087 8.6600 8.6600 8.7592 8.7592 8.8118 8.8118 9.8901 9.8901 9.9383 9.9383 10.0042 10.0042 10.2629 10.2629 10.5299 10.5299 10.6902 10.6902 10.7578 10.7578 10.7987 10.7987 10.8846 10.8846 11.0051 11.0051 11.4033 11.4033 11.5375 11.5375 11.6083 11.6083 11.8574 11.8574 11.9446 11.9446 12.1030 12.1030 12.1570 12.1570 12.2847 12.2847 12.7008 12.7008 12.8117 12.8118 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 0.9903 0.9903 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 k = 0.0000 0.3849-0.7077 ( 11990 PWs) bands (ev): -32.2445 -32.2445 -32.2445 -32.2445 -32.2382 -32.2382 -32.2382 -32.2382 -32.2381 -32.2381 -32.2380 -32.2380 -31.9080 -31.9080 -31.9080 -31.9080 -31.9079 -31.9079 -31.9079 -31.9079 -13.2672 -13.2672 -13.2671 -13.2671 -13.2600 -13.2600 -13.2598 -13.2598 -13.2384 -13.2384 -13.2384 -13.2384 -12.9930 -12.9930 -12.9930 -12.9930 -12.9837 -12.9837 -12.9836 -12.9836 -11.8942 -11.8942 -11.8937 -11.8937 -11.8551 -11.8551 -11.8540 -11.8540 -11.8505 -11.8505 -11.8502 -11.8502 -11.8013 -11.8013 -11.8011 -11.8011 -11.7855 -11.7855 -11.7849 -11.7849 -11.7686 -11.7686 -11.7677 -11.7677 -11.5856 -11.5856 -11.5851 -11.5851 -11.5775 -11.5775 -11.5769 -11.5769 -11.5249 -11.5249 -11.5238 -11.5238 -11.5144 -11.5144 -11.5134 -11.5134 0.8695 0.8695 0.8695 0.8695 1.1352 1.1352 1.1358 1.1358 1.2011 1.2011 1.2017 1.2017 6.1233 6.1233 6.1368 6.1368 6.3001 6.3001 6.3239 6.3239 6.8971 6.8971 6.9060 6.9060 7.3962 7.3962 7.3998 7.3998 7.6203 7.6203 7.6665 7.6665 7.8296 7.8296 7.8834 7.8834 8.4792 8.4792 8.4871 8.4871 8.6700 8.6700 8.7074 8.7074 8.8112 8.8112 8.8469 8.8469 9.9255 9.9255 9.9289 9.9289 10.3167 10.3167 10.3328 10.3328 10.3976 10.3976 10.4068 10.4068 11.0185 11.0185 11.0269 11.0269 11.4236 11.4236 11.4358 11.4358 11.5651 11.5651 11.5707 11.5707 11.6321 11.6321 11.6362 11.6362 11.9998 11.9998 12.0119 12.0119 12.2970 12.2970 12.3019 12.3019 12.4946 12.4946 12.4973 12.4974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774-0.0000 ( 11991 PWs) bands (ev): -32.2530 -32.2530 -32.2427 -32.2427 -32.2427 -32.2427 -32.2357 -32.2357 -32.2337 -32.2337 -32.2337 -32.2337 -31.9590 -31.9590 -31.9590 -31.9590 -31.8561 -31.8561 -31.8561 -31.8561 -13.2797 -13.2797 -13.2770 -13.2770 -13.2743 -13.2743 -13.2508 -13.2508 -13.2415 -13.2415 -13.2026 -13.2026 -13.1514 -13.1514 -13.1513 -13.1513 -12.9058 -12.9058 -12.9057 -12.9057 -11.9201 -11.9201 -11.8826 -11.8826 -11.8721 -11.8721 -11.8698 -11.8698 -11.8554 -11.8554 -11.8428 -11.8428 -11.8288 -11.8288 -11.8167 -11.8167 -11.8070 -11.8070 -11.7950 -11.7950 -11.7665 -11.7665 -11.7606 -11.7606 -11.7572 -11.7572 -11.7425 -11.7425 -11.5813 -11.5813 -11.5766 -11.5766 -11.4583 -11.4583 -11.4581 -11.4581 -11.2373 -11.2373 -11.2368 -11.2368 0.4916 0.4916 0.4958 0.4958 0.7411 0.7411 1.2936 1.2936 1.6538 1.6538 1.6566 1.6566 6.3480 6.3480 6.3845 6.3845 6.4052 6.4052 6.4849 6.4849 6.5253 6.5253 7.1010 7.1010 7.1356 7.1356 7.3217 7.3217 7.3966 7.3966 7.6146 7.6146 7.9225 7.9225 8.0225 8.0225 8.0733 8.0733 8.1377 8.1377 8.3062 8.3062 8.8291 8.8291 8.9415 8.9415 8.9579 8.9579 9.7616 9.7616 9.7913 9.7913 9.8180 9.8180 10.2962 10.2962 10.4194 10.4194 10.4280 10.4280 10.5720 10.5720 10.5850 10.5850 11.0633 11.0633 11.0704 11.0704 11.5312 11.5312 11.5954 11.5954 11.7510 11.7510 11.9121 11.9121 11.9196 11.9196 12.1204 12.1204 12.4594 12.4594 12.5015 12.5015 12.5115 12.5115 12.6501 12.6501 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 0.8228 0.8228 0.6410 0.6410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774 0.3539 ( 11976 PWs) bands (ev): -32.2505 -32.2505 -32.2414 -32.2414 -32.2414 -32.2414 -32.2382 -32.2382 -32.2350 -32.2350 -32.2350 -32.2350 -31.9441 -31.9441 -31.9441 -31.9441 -31.8714 -31.8714 -31.8714 -31.8714 -13.2762 -13.2762 -13.2727 -13.2727 -13.2630 -13.2630 -13.2559 -13.2559 -13.2472 -13.2472 -13.2126 -13.2126 -13.0948 -13.0948 -13.0948 -13.0948 -12.9230 -12.9230 -12.9230 -12.9230 -11.9135 -11.9135 -11.8800 -11.8800 -11.8664 -11.8664 -11.8611 -11.8611 -11.8421 -11.8421 -11.8364 -11.8364 -11.8273 -11.8273 -11.8027 -11.8027 -11.7962 -11.7962 -11.7952 -11.7952 -11.7708 -11.7708 -11.7655 -11.7655 -11.7353 -11.7353 -11.7165 -11.7165 -11.5662 -11.5662 -11.5575 -11.5575 -11.4788 -11.4788 -11.4744 -11.4744 -11.3505 -11.3505 -11.3497 -11.3497 0.6545 0.6545 0.6585 0.6585 0.8439 0.8439 1.2472 1.2472 1.4815 1.4815 1.4843 1.4843 6.1037 6.1037 6.2271 6.2271 6.2598 6.2598 6.4919 6.4919 6.5330 6.5330 6.8653 6.8653 7.4976 7.4976 7.6222 7.6222 7.7193 7.7193 7.7728 7.7728 7.9489 7.9489 8.0858 8.0858 8.1747 8.1747 8.2906 8.2906 8.2922 8.2922 8.6608 8.6608 8.6915 8.6915 8.9210 8.9210 9.9238 9.9238 10.0283 10.0283 10.0427 10.0427 10.2036 10.2036 10.5292 10.5292 10.6950 10.6950 10.8965 10.8965 10.9031 10.9031 10.9700 10.9700 10.9751 10.9751 11.3314 11.3314 11.3703 11.3703 11.6530 11.6530 11.8569 11.8569 11.8744 11.8744 12.0455 12.0455 12.3356 12.3356 12.4864 12.4864 12.6417 12.6417 12.6429 12.6429 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 0.9908 0.9908 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774-0.7077 ( 12066 PWs) bands (ev): -32.2444 -32.2444 -32.2444 -32.2444 -32.2382 -32.2382 -32.2382 -32.2382 -32.2382 -32.2382 -32.2382 -32.2382 -31.9080 -31.9080 -31.9080 -31.9080 -31.9080 -31.9080 -31.9080 -31.9080 -13.2668 -13.2668 -13.2668 -13.2668 -13.2606 -13.2606 -13.2606 -13.2606 -13.2375 -13.2375 -13.2375 -13.2375 -12.9886 -12.9886 -12.9886 -12.9886 -12.9885 -12.9885 -12.9885 -12.9885 -11.8956 -11.8956 -11.8956 -11.8956 -11.8496 -11.8496 -11.8496 -11.8496 -11.8468 -11.8468 -11.8468 -11.8468 -11.8049 -11.8049 -11.8049 -11.8049 -11.7882 -11.7882 -11.7882 -11.7882 -11.7705 -11.7705 -11.7705 -11.7705 -11.5840 -11.5840 -11.5840 -11.5840 -11.5774 -11.5774 -11.5774 -11.5774 -11.5219 -11.5219 -11.5219 -11.5219 -11.5157 -11.5157 -11.5157 -11.5157 1.0614 1.0614 1.0614 1.0614 1.0644 1.0644 1.0644 1.0644 1.0728 1.0728 1.0728 1.0728 6.2399 6.2399 6.2399 6.2399 6.3520 6.3520 6.3520 6.3520 6.4105 6.4105 6.4105 6.4105 7.6981 7.6981 7.6981 7.6981 7.7068 7.7068 7.7068 7.7068 7.9368 7.9368 7.9368 7.9368 8.5992 8.5992 8.5992 8.5992 8.6323 8.6323 8.6323 8.6323 8.8282 8.8282 8.8282 8.8282 10.1047 10.1047 10.1047 10.1047 10.3878 10.3878 10.3878 10.3878 10.3882 10.3882 10.3882 10.3882 10.8401 10.8401 10.8401 10.8401 11.3735 11.3735 11.3735 11.3735 11.4006 11.4006 11.4006 11.4006 11.5789 11.5789 11.5789 11.5789 12.3282 12.3282 12.3283 12.3283 12.3729 12.3729 12.3729 12.3730 12.3908 12.3909 12.3909 12.3910 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.5929 ev ! total energy = -955.67023247 Ry Harris-Foulkes estimate = -955.67023247 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -185.53410040 Ry hartree contribution = 141.61749887 Ry xc contribution = -253.57116601 Ry ewald contribution = -658.18204391 Ry smearing contrib. (-TS) = -0.00042101 Ry convergence has been achieved in 9 iterations Writing output data file Y5Sb3.save init_run : 7.03s CPU 7.17s WALL ( 1 calls) electrons : 131.47s CPU 132.37s WALL ( 1 calls) Called by init_run: wfcinit : 6.01s CPU 6.08s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 115.27s CPU 115.96s WALL ( 10 calls) sum_band : 14.10s CPU 14.25s WALL ( 10 calls) v_of_rho : 0.09s CPU 0.10s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.08s CPU 0.09s WALL ( 10 calls) newd : 2.04s CPU 2.07s WALL ( 10 calls) mix_rho : 0.07s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.14s WALL ( 189 calls) cegterg : 112.68s CPU 113.34s WALL ( 90 calls) Called by sum_band: sum_band:bec : 1.81s CPU 1.80s WALL ( 90 calls) addusdens : 0.81s CPU 0.83s WALL ( 10 calls) Called by *egterg: h_psi : 66.72s CPU 67.34s WALL ( 460 calls) s_psi : 8.69s CPU 8.58s WALL ( 460 calls) g_psi : 0.08s CPU 0.06s WALL ( 361 calls) cdiaghg : 33.03s CPU 33.21s WALL ( 442 calls) cegterg:over : 4.11s CPU 4.10s WALL ( 361 calls) cegterg:upda : 2.45s CPU 2.45s WALL ( 361 calls) cegterg:last : 0.96s CPU 0.94s WALL ( 90 calls) cdiaghg:chol : 1.24s CPU 1.29s WALL ( 442 calls) cdiaghg:inve : 1.02s CPU 1.01s WALL ( 442 calls) cdiaghg:para : 2.22s CPU 2.33s WALL ( 884 calls) Called by h_psi: h_psi:vloc : 54.21s CPU 54.81s WALL ( 460 calls) h_psi:vnl : 12.44s CPU 12.46s WALL ( 460 calls) add_vuspsi : 6.27s CPU 6.34s WALL ( 460 calls) General routines calbec : 8.33s CPU 8.23s WALL ( 550 calls) fft : 0.30s CPU 0.30s WALL ( 304 calls) ffts : 0.08s CPU 0.07s WALL ( 80 calls) fftw : 61.34s CPU 62.01s WALL ( 204820 calls) interpolate : 0.17s CPU 0.16s WALL ( 80 calls) Parallel routines fft_scatter : 45.04s CPU 45.85s WALL ( 205204 calls) PWSCF : 2m26.49s CPU 2m29.94s WALL This run was terminated on: 9:35:16 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=