Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 4:25:26 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 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 71 45 12 3085 1555 224 Max 72 46 14 3089 1568 226 Sum 5125 3253 889 222305 112515 16143 bravais-lattice index = 14 lattice parameter (alat) = 16.9527 a.u. unit-cell volume = 3172.4209 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 188.00 number of Kohn-Sham states= 226 kinetic-energy cutoff = 41.0000 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)= 16.952732 celldm(2)= 1.000000 celldm(3)= 0.751867 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 0.751867 ) 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 1.330022 ) 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 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 In 13.00 114.81800 In( 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 ) ( 0.3759336 ) 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 ) ( 0.3759336 ) 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 ) ( 0.3759336 ) 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 ) ( 0.3759336 ) 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 ) ( 0.3759336 ) 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 ) ( 0.3759336 ) 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 ) ( 0.3759336 ) 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 ) ( 0.3759336 ) 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 ) ( 0.3759336 ) 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 ) ( 0.3759336 ) 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 ) ( 0.3759336 ) 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 ) ( 0.3759336 ) 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= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4433407), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4433407), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4433407), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 Dense grid: 222305 G-vectors FFT dimensions: ( 90, 90, 72) Smooth grid: 112515 G-vectors FFT dimensions: ( 72, 72, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.37 Mb ( 396, 226) NL pseudopotentials 1.64 Mb ( 198, 544) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 3089) G-vector shells 0.01 Mb ( 1485) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.46 Mb ( 396, 904) Each subspace H/S matrix 0.34 Mb ( 150, 150) Each matrix 3.75 Mb ( 544, 2, 226) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 187.94172, renormalised to 188.00000 Starting wfc are 368 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 70.8 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 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 = 3.94E-04, avg # of iterations = 2.0 total cpu time spent up to now is 26.9 secs total energy = -1676.14442415 Ry Harris-Foulkes estimate = -1676.68411910 Ry estimated scf accuracy < 0.78114081 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-04, avg # of iterations = 6.0 total cpu time spent up to now is 45.1 secs total energy = -1675.20483078 Ry Harris-Foulkes estimate = -1677.88964214 Ry estimated scf accuracy < 11.90165891 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-04, avg # of iterations = 5.5 total cpu time spent up to now is 62.5 secs total energy = -1676.54391706 Ry Harris-Foulkes estimate = -1676.57212591 Ry estimated scf accuracy < 0.11204140 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-05, avg # of iterations = 2.8 total cpu time spent up to now is 72.6 secs total energy = -1676.55714030 Ry Harris-Foulkes estimate = -1676.55787073 Ry estimated scf accuracy < 0.00361582 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-06, avg # of iterations = 7.2 total cpu time spent up to now is 94.8 secs total energy = -1676.55823207 Ry Harris-Foulkes estimate = -1676.55840168 Ry estimated scf accuracy < 0.00045278 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-07, avg # of iterations = 3.0 total cpu time spent up to now is 105.7 secs total energy = -1676.55829291 Ry Harris-Foulkes estimate = -1676.55838274 Ry estimated scf accuracy < 0.00020825 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-07, avg # of iterations = 3.0 total cpu time spent up to now is 117.0 secs total energy = -1676.55833545 Ry Harris-Foulkes estimate = -1676.55833694 Ry estimated scf accuracy < 0.00000405 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-09, avg # of iterations = 5.0 total cpu time spent up to now is 132.5 secs total energy = -1676.55833734 Ry Harris-Foulkes estimate = -1676.55833785 Ry estimated scf accuracy < 0.00000158 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.39E-10, avg # of iterations = 3.0 total cpu time spent up to now is 142.8 secs total energy = -1676.55833756 Ry Harris-Foulkes estimate = -1676.55833757 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-11, avg # of iterations = 4.7 total cpu time spent up to now is 157.3 secs total energy = -1676.55833758 Ry Harris-Foulkes estimate = -1676.55833758 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-12, avg # of iterations = 3.0 total cpu time spent up to now is 168.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14101 PWs) bands (ev): -32.9715 -32.9715 -32.9632 -32.9632 -32.9631 -32.9631 -32.9626 -32.9626 -32.9590 -32.9590 -32.9590 -32.9590 -32.7127 -32.7127 -32.7123 -32.7123 -32.6675 -32.6675 -32.6673 -32.6673 -13.9517 -13.9517 -13.9507 -13.9507 -13.9369 -13.9369 -13.9368 -13.9368 -13.9328 -13.9328 -13.9050 -13.9050 -13.7631 -13.7631 -13.7628 -13.7628 -13.6544 -13.6544 -13.6366 -13.6366 -12.5428 -12.5428 -12.5388 -12.5388 -12.5231 -12.5231 -12.5209 -12.5209 -12.5144 -12.5144 -12.5141 -12.5141 -12.4919 -12.4919 -12.4911 -12.4911 -12.4872 -12.4872 -12.4706 -12.4706 -12.4410 -12.4410 -12.4368 -12.4368 -12.3988 -12.3988 -12.3914 -12.3914 -12.2872 -12.2872 -12.2680 -12.2680 -12.2275 -12.2275 -12.2263 -12.2263 -12.0595 -12.0595 -12.0579 -12.0579 -4.2498 -4.2498 -4.2467 -4.2467 -4.2420 -4.2420 -4.2391 -4.2391 -4.2366 -4.2366 -4.2343 -4.2343 -4.2310 -4.2310 -4.2304 -4.2304 -4.2299 -4.2299 -4.2262 -4.2262 -4.2183 -4.2183 -4.2178 -4.2178 -3.4117 -3.4117 -3.4062 -3.4062 -3.4035 -3.4035 -3.4006 -3.4006 -3.3991 -3.3991 -3.3983 -3.3983 -3.3896 -3.3896 -3.3837 -3.3837 -3.3834 -3.3834 -3.3830 -3.3830 -3.3815 -3.3815 -3.3789 -3.3789 -3.3716 -3.3716 -3.3716 -3.3716 -3.3662 -3.3662 -3.3609 -3.3609 -3.3600 -3.3600 -3.3551 -3.3551 3.0399 3.0399 4.6414 4.6414 4.6470 4.6470 5.1800 5.1800 5.1863 5.1863 5.2750 5.2750 6.7717 6.7717 7.4794 7.4794 7.7710 7.7710 7.8319 7.8319 7.9154 7.9154 8.2943 8.2943 8.3909 8.3909 8.7087 8.7087 8.7524 8.7524 9.2286 9.2286 9.3473 9.3473 9.5192 9.5192 9.5696 9.5696 9.5837 9.5837 9.7092 9.7092 9.7841 9.7841 9.9170 9.9170 9.9250 9.9250 9.9723 9.9723 10.0150 10.0150 10.0549 10.0549 10.0574 10.0574 10.1319 10.1319 10.5740 10.5740 10.5767 10.5767 10.7442 10.7442 10.8015 10.8015 11.3793 11.3793 11.4093 11.4093 11.5255 11.5255 11.5592 11.5592 11.8212 11.8212 11.9431 11.9431 11.9636 11.9636 11.9709 11.9709 12.6591 12.6591 12.6766 12.6766 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.1445 0.1445 0.0860 0.0860 0.0029 0.0029 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4433 ( 14036 PWs) bands (ev): -32.9693 -32.9693 -32.9648 -32.9648 -32.9621 -32.9621 -32.9621 -32.9621 -32.9600 -32.9600 -32.9600 -32.9600 -32.7014 -32.7014 -32.7011 -32.7011 -32.6787 -32.6787 -32.6787 -32.6787 -13.9484 -13.9484 -13.9463 -13.9463 -13.9410 -13.9410 -13.9373 -13.9373 -13.9292 -13.9292 -13.9131 -13.9131 -13.7279 -13.7279 -13.7231 -13.7231 -13.6739 -13.6739 -13.6605 -13.6605 -12.5509 -12.5509 -12.5480 -12.5480 -12.5210 -12.5210 -12.5152 -12.5152 -12.5143 -12.5143 -12.5066 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9.3552 9.5187 9.5187 9.6309 9.6309 9.6368 9.6368 9.7147 9.7147 9.8171 9.8171 9.9431 9.9431 10.0621 10.0621 10.1674 10.1674 10.1714 10.1714 10.4358 10.4358 10.4419 10.4419 10.9048 10.9048 11.0043 11.0043 11.0490 11.0490 11.1751 11.1751 11.3838 11.3838 11.4133 11.4133 11.5125 11.5125 11.5362 11.5362 12.3798 12.3798 12.3814 12.3814 12.6779 12.6779 12.6992 12.6992 12.8025 12.8025 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 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0.3849-0.0000 ( 14042 PWs) bands (ev): -32.9711 -32.9711 -32.9635 -32.9635 -32.9631 -32.9631 -32.9626 -32.9626 -32.9591 -32.9591 -32.9590 -32.9590 -32.7125 -32.7125 -32.7123 -32.7123 -32.6674 -32.6674 -32.6674 -32.6674 -13.9530 -13.9530 -13.9511 -13.9511 -13.9386 -13.9386 -13.9366 -13.9366 -13.9332 -13.9332 -13.9005 -13.9005 -13.7631 -13.7631 -13.7629 -13.7629 -13.6510 -13.6510 -13.6407 -13.6407 -12.5454 -12.5454 -12.5398 -12.5398 -12.5296 -12.5296 -12.5272 -12.5272 -12.5141 -12.5141 -12.5099 -12.5099 -12.4988 -12.4988 -12.4854 -12.4854 -12.4700 -12.4700 -12.4699 -12.4699 -12.4400 -12.4400 -12.4382 -12.4382 -12.3951 -12.3951 -12.3928 -12.3928 -12.2843 -12.2843 -12.2763 -12.2763 -12.2279 -12.2279 -12.2272 -12.2272 -12.0592 -12.0592 -12.0586 -12.0586 -4.2466 -4.2466 -4.2452 -4.2452 -4.2407 -4.2407 -4.2404 -4.2404 -4.2396 -4.2396 -4.2367 -4.2367 -4.2338 -4.2338 -4.2285 -4.2285 -4.2274 -4.2274 -4.2261 -4.2261 -4.2201 -4.2201 -4.2166 -4.2166 -3.4092 -3.4092 -3.4081 -3.4081 -3.4033 -3.4033 -3.3995 -3.3995 -3.3956 -3.3956 -3.3934 -3.3934 -3.3911 -3.3911 -3.3880 -3.3880 -3.3873 -3.3873 -3.3822 -3.3822 -3.3807 -3.3807 -3.3778 -3.3778 -3.3744 -3.3744 -3.3726 -3.3726 -3.3675 -3.3675 -3.3597 -3.3597 -3.3579 -3.3579 -3.3562 -3.3562 3.3358 3.3358 4.1458 4.1458 4.5004 4.5004 5.0392 5.0392 5.1834 5.1834 5.4652 5.4652 6.9869 6.9869 7.6012 7.6012 7.6151 7.6151 7.9327 7.9327 8.2301 8.2301 8.4703 8.4703 8.6424 8.6424 8.7588 8.7588 8.7992 8.7992 8.9680 8.9680 8.9892 8.9892 9.3955 9.3955 9.4419 9.4419 9.4961 9.4961 9.6123 9.6123 9.6427 9.6427 9.6961 9.6961 9.8660 9.8660 9.9901 9.9901 10.0774 10.0774 10.1141 10.1141 10.4111 10.4111 10.4477 10.4477 10.5425 10.5425 10.6669 10.6669 10.8254 10.8254 11.0901 11.0901 11.2720 11.2720 11.2741 11.2741 11.5609 11.5609 11.5815 11.5815 11.7604 11.7604 11.9266 11.9266 12.1579 12.1579 12.2951 12.2951 12.4599 12.4599 12.5857 12.5857 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 0.8784 0.8784 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 k = 0.0000 0.3849 0.4433 ( 14088 PWs) bands (ev): -32.9690 -32.9690 -32.9647 -32.9647 -32.9624 -32.9624 -32.9621 -32.9621 -32.9601 -32.9601 -32.9601 -32.9601 -32.7013 -32.7013 -32.7012 -32.7012 -32.6787 -32.6787 -32.6787 -32.6787 -13.9484 -13.9484 -13.9478 -13.9478 -13.9405 -13.9405 -13.9384 -13.9384 -13.9290 -13.9290 -13.9100 -13.9100 -13.7270 -13.7270 -13.7243 -13.7243 -13.6714 -13.6714 -13.6636 -13.6636 -12.5523 -12.5523 -12.5490 -12.5490 -12.5247 -12.5247 -12.5163 -12.5163 -12.5080 -12.5080 -12.4986 -12.4986 -12.4916 -12.4916 -12.4777 -12.4777 -12.4713 -12.4713 -12.4645 -12.4645 -12.4616 -12.4616 -12.4479 -12.4479 -12.3259 -12.3259 -12.3224 -12.3224 -12.2711 -12.2711 -12.2642 -12.2642 -12.2429 -12.2429 -12.2391 -12.2391 -12.1562 -12.1562 -12.1554 -12.1554 -4.2472 -4.2472 -4.2455 -4.2455 -4.2411 -4.2411 -4.2404 -4.2404 -4.2379 -4.2379 -4.2369 -4.2369 -4.2304 -4.2304 -4.2286 -4.2286 -4.2269 -4.2269 -4.2253 -4.2253 -4.2222 -4.2222 -4.2201 -4.2201 -3.4098 -3.4098 -3.4076 -3.4076 -3.4028 -3.4028 -3.4004 -3.4004 -3.3989 -3.3989 -3.3957 -3.3957 -3.3929 -3.3929 -3.3900 -3.3900 -3.3859 -3.3859 -3.3844 -3.3844 -3.3818 -3.3818 -3.3785 -3.3785 -3.3701 -3.3701 -3.3656 -3.3656 -3.3617 -3.3617 -3.3608 -3.3608 -3.3587 -3.3587 -3.3566 -3.3566 3.7148 3.7148 4.4339 4.4339 4.5926 4.5926 4.7801 4.7801 5.0244 5.0244 5.0404 5.0404 7.0853 7.0853 7.3880 7.3880 7.5436 7.5436 7.7662 7.7662 8.1790 8.1790 8.5683 8.5683 8.6822 8.6822 8.8508 8.8508 8.9087 8.9087 9.1255 9.1255 9.2888 9.2888 9.3146 9.3146 9.4464 9.4464 9.5158 9.5158 9.5929 9.5929 9.6975 9.6975 9.7516 9.7516 9.8354 9.8354 9.9156 9.9156 9.9356 9.9356 10.2467 10.2467 10.4317 10.4317 10.5775 10.5775 10.7299 10.7299 11.0142 11.0142 11.0993 11.0993 11.1353 11.1353 11.1939 11.1939 11.2509 11.2509 11.5065 11.5065 11.5691 11.5691 11.7541 11.7541 11.8940 11.8940 12.1580 12.1580 12.2168 12.2168 12.4537 12.4537 12.5447 12.5447 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 0.9855 0.9855 0.1584 0.1584 0.0415 0.0415 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14025 PWs) bands (ev): -32.9709 -32.9709 -32.9634 -32.9634 -32.9634 -32.9634 -32.9625 -32.9625 -32.9591 -32.9591 -32.9591 -32.9591 -32.7124 -32.7124 -32.7124 -32.7124 -32.6674 -32.6674 -32.6674 -32.6674 -13.9529 -13.9529 -13.9520 -13.9520 -13.9394 -13.9394 -13.9355 -13.9355 -13.9344 -13.9344 -13.8982 -13.8982 -13.7630 -13.7630 -13.7630 -13.7630 -13.6461 -13.6461 -13.6459 -13.6459 -12.5440 -12.5440 -12.5399 -12.5399 -12.5382 -12.5382 -12.5262 -12.5262 -12.5137 -12.5137 -12.5084 -12.5084 -12.4984 -12.4984 -12.4904 -12.4904 -12.4658 -12.4658 -12.4603 -12.4603 -12.4407 -12.4407 -12.4390 -12.4390 -12.3973 -12.3973 -12.3901 -12.3901 -12.2824 -12.2824 -12.2813 -12.2813 -12.2280 -12.2280 -12.2278 -12.2278 -12.0591 -12.0591 -12.0588 -12.0588 -4.2461 -4.2461 -4.2457 -4.2457 -4.2441 -4.2441 -4.2391 -4.2391 -4.2374 -4.2374 -4.2356 -4.2356 -4.2310 -4.2310 -4.2305 -4.2305 -4.2291 -4.2291 -4.2249 -4.2249 -4.2198 -4.2198 -4.2183 -4.2183 -3.4120 -3.4120 -3.4055 -3.4055 -3.4001 -3.4001 -3.3987 -3.3987 -3.3981 -3.3981 -3.3927 -3.3927 -3.3910 -3.3910 -3.3887 -3.3887 -3.3854 -3.3854 -3.3827 -3.3827 -3.3791 -3.3791 -3.3787 -3.3787 -3.3759 -3.3759 -3.3724 -3.3724 -3.3690 -3.3690 -3.3621 -3.3621 -3.3572 -3.3572 -3.3551 -3.3551 3.7762 3.7762 3.7789 3.7789 4.2320 4.2320 4.8759 4.8759 5.4353 5.4353 5.4379 5.4379 7.3984 7.3984 7.6382 7.6382 7.6528 7.6528 7.8508 7.8508 7.8561 7.8561 8.5430 8.5430 8.6153 8.6153 8.6445 8.6445 8.8389 8.8389 8.9653 8.9653 9.2291 9.2291 9.2374 9.2374 9.5008 9.5008 9.5179 9.5179 9.5566 9.5566 9.7173 9.7173 9.7765 9.7765 9.7927 9.7927 9.9202 9.9202 10.1640 10.1640 10.1855 10.1855 10.2121 10.2121 10.4859 10.4859 10.7389 10.7389 10.7437 10.7437 10.9792 10.9792 11.1238 11.1238 11.1344 11.1344 11.2325 11.2325 11.5977 11.5977 11.6722 11.6722 11.7595 11.7595 11.8790 11.8790 11.8964 11.8964 12.4298 12.4299 12.4409 12.4409 12.7435 12.7435 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 0.9998 0.9998 0.9994 0.9994 0.1180 0.1180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4433 ( 14037 PWs) bands (ev): -32.9688 -32.9688 -32.9647 -32.9647 -32.9623 -32.9623 -32.9623 -32.9623 -32.9602 -32.9602 -32.9601 -32.9601 -32.7012 -32.7012 -32.7012 -32.7012 -32.6787 -32.6787 -32.6787 -32.6787 -13.9488 -13.9488 -13.9480 -13.9480 -13.9401 -13.9401 -13.9392 -13.9392 -13.9290 -13.9290 -13.9084 -13.9084 -13.7258 -13.7258 -13.7257 -13.7257 -13.6678 -13.6678 -13.6676 -13.6676 -12.5523 -12.5523 -12.5507 -12.5507 -12.5246 -12.5246 -12.5167 -12.5167 -12.5020 -12.5020 -12.5017 -12.5017 -12.4844 -12.4844 -12.4796 -12.4796 -12.4746 -12.4746 -12.4668 -12.4668 -12.4605 -12.4605 -12.4501 -12.4501 -12.3254 -12.3254 -12.3216 -12.3216 -12.2706 -12.2706 -12.2656 -12.2656 -12.2431 -12.2431 -12.2394 -12.2394 -12.1559 -12.1559 -12.1554 -12.1554 -4.2454 -4.2454 -4.2450 -4.2450 -4.2444 -4.2444 -4.2413 -4.2413 -4.2369 -4.2369 -4.2355 -4.2355 -4.2296 -4.2296 -4.2284 -4.2284 -4.2281 -4.2281 -4.2251 -4.2251 -4.2227 -4.2227 -4.2201 -4.2201 -3.4113 -3.4113 -3.4045 -3.4045 -3.4027 -3.4027 -3.4011 -3.4011 -3.3996 -3.3996 -3.3968 -3.3968 -3.3947 -3.3947 -3.3868 -3.3868 -3.3854 -3.3854 -3.3844 -3.3844 -3.3820 -3.3820 -3.3795 -3.3795 -3.3683 -3.3683 -3.3667 -3.3667 -3.3619 -3.3619 -3.3606 -3.3606 -3.3601 -3.3601 -3.3559 -3.3559 4.1229 4.1229 4.1253 4.1253 4.4594 4.4594 4.8181 4.8181 4.9479 4.9479 4.9492 4.9492 7.1963 7.1963 7.5621 7.5621 7.5905 7.5905 7.7955 7.7955 7.9027 7.9027 7.9383 7.9383 9.0909 9.0909 9.1012 9.1012 9.1461 9.1461 9.2428 9.2428 9.2946 9.2946 9.3563 9.3563 9.3853 9.3853 9.5048 9.5048 9.5364 9.5364 9.7216 9.7216 9.7486 9.7486 9.8142 9.8142 9.9858 9.9858 10.1442 10.1442 10.3349 10.3349 10.3386 10.3386 10.7114 10.7114 10.8859 10.8859 10.8884 10.8884 11.0493 11.0493 11.1565 11.1565 11.1759 11.1759 11.2668 11.2668 11.3895 11.3895 11.4246 11.4246 11.7186 11.7186 12.2103 12.2103 12.2129 12.2129 12.2952 12.2952 12.3436 12.3436 12.3838 12.3838 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 0.9969 0.9969 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.8928 ev ! total energy = -1676.55833758 Ry Harris-Foulkes estimate = -1676.55833758 Ry estimated scf accuracy < 5.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -485.76983589 Ry hartree contribution = 338.92472440 Ry xc contribution = -455.86156524 Ry ewald contribution = -1073.85074551 Ry smearing contrib. (-TS) = -0.00091533 Ry convergence has been achieved in 11 iterations Writing output data file Y5In3.save init_run : 5.60s CPU 5.74s WALL ( 1 calls) electrons : 159.02s CPU 159.94s WALL ( 1 calls) Called by init_run: wfcinit : 5.00s CPU 5.07s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 139.78s CPU 140.54s WALL ( 12 calls) sum_band : 16.67s CPU 16.80s WALL ( 12 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 12 calls) v_h : 0.01s CPU 0.02s WALL ( 12 calls) v_xc : 0.10s CPU 0.09s WALL ( 12 calls) newd : 2.44s CPU 2.49s WALL ( 12 calls) mix_rho : 0.10s CPU 0.10s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.12s WALL ( 150 calls) cegterg : 137.30s CPU 138.05s WALL ( 72 calls) Called by sum_band: sum_band:bec : 1.61s CPU 1.59s WALL ( 72 calls) addusdens : 1.03s CPU 1.05s WALL ( 12 calls) Called by *egterg: h_psi : 73.00s CPU 73.59s WALL ( 361 calls) s_psi : 10.14s CPU 10.18s WALL ( 361 calls) g_psi : 0.08s CPU 0.07s WALL ( 283 calls) cdiaghg : 44.98s CPU 45.12s WALL ( 349 calls) cegterg:over : 5.73s CPU 5.76s WALL ( 283 calls) cegterg:upda : 3.23s CPU 3.24s WALL ( 283 calls) cegterg:last : 1.32s CPU 1.34s WALL ( 72 calls) cdiaghg:chol : 1.92s CPU 1.94s WALL ( 349 calls) cdiaghg:inve : 1.87s CPU 1.89s WALL ( 349 calls) cdiaghg:para : 3.46s CPU 3.46s WALL ( 698 calls) Called by h_psi: h_psi:vloc : 59.24s CPU 59.83s WALL ( 361 calls) h_psi:vnl : 13.64s CPU 13.65s WALL ( 361 calls) add_vuspsi : 6.92s CPU 6.91s WALL ( 361 calls) General routines calbec : 9.24s CPU 9.29s WALL ( 433 calls) fft : 0.37s CPU 0.38s WALL ( 366 calls) ffts : 0.08s CPU 0.07s WALL ( 96 calls) fftw : 68.31s CPU 68.97s WALL ( 210096 calls) interpolate : 0.17s CPU 0.17s WALL ( 96 calls) Parallel routines fft_scatter : 51.60s CPU 51.78s WALL ( 210558 calls) PWSCF : 2m52.26s CPU 2m54.82s WALL This run was terminated on: 4:28:21 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=