Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:42:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized 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 64 44 11 2692 1512 213 Max 65 45 12 2697 1526 220 Sum 4675 3193 859 194073 109299 15693 bravais-lattice index = 14 lattice parameter (alat) = 16.1893 a.u. unit-cell volume = 2774.3081 (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 = 44.0000 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)= 16.189283 celldm(2)= 1.000000 celldm(3)= 0.754990 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 0.754990 ) 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 1.324521 ) PseudoPot. # 1 for Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients 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 Ga 13.00 69.72300 Ga( 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 ) ( 0.3774950 ) 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 ) ( 0.3774950 ) 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 ) ( 0.3774950 ) 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 ) ( 0.3774950 ) 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 ) ( 0.3774950 ) 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 ) ( 0.3774950 ) 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 ) ( 0.3774950 ) 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 ) ( 0.3774950 ) 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 ) ( 0.3774950 ) 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 ) ( 0.3774950 ) 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 ) ( 0.3774950 ) 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 ) ( 0.3774950 ) 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 0.4415069), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4415069), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4415069), 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: 194073 G-vectors FFT dimensions: ( 90, 90, 64) Smooth grid: 109299 G-vectors FFT dimensions: ( 72, 72, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.38 Mb ( 400, 226) NL pseudopotentials 1.66 Mb ( 200, 544) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2697) G-vector shells 0.01 Mb ( 1296) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.52 Mb ( 400, 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 187.94304, renormalised to 188.00000 Starting wfc are 368 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 67.4 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 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 = 4.82E-04, avg # of iterations = 2.0 total cpu time spent up to now is 19.2 secs total energy = -1861.21418555 Ry Harris-Foulkes estimate = -1861.87016331 Ry estimated scf accuracy < 0.93998615 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-04, avg # of iterations = 5.0 total cpu time spent up to now is 30.6 secs total energy = -1860.16900712 Ry Harris-Foulkes estimate = -1863.19875413 Ry estimated scf accuracy < 12.90827800 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-04, avg # of iterations = 5.0 total cpu time spent up to now is 42.0 secs total energy = -1861.68056040 Ry Harris-Foulkes estimate = -1861.73375900 Ry estimated scf accuracy < 0.18312325 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.74E-05, avg # of iterations = 3.5 total cpu time spent up to now is 49.7 secs total energy = -1861.70605178 Ry Harris-Foulkes estimate = -1861.71218081 Ry estimated scf accuracy < 0.01584373 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.43E-06, avg # of iterations = 4.3 total cpu time spent up to now is 58.6 secs total energy = -1861.70889517 Ry Harris-Foulkes estimate = -1861.70983600 Ry estimated scf accuracy < 0.00239010 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-06, avg # of iterations = 3.7 total cpu time spent up to now is 67.2 secs total energy = -1861.70940363 Ry Harris-Foulkes estimate = -1861.70960490 Ry estimated scf accuracy < 0.00065782 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-07, avg # of iterations = 2.0 total cpu time spent up to now is 74.4 secs total energy = -1861.70948823 Ry Harris-Foulkes estimate = -1861.70949027 Ry estimated scf accuracy < 0.00000735 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-09, avg # of iterations = 4.0 total cpu time spent up to now is 83.8 secs total energy = -1861.70949108 Ry Harris-Foulkes estimate = -1861.70949146 Ry estimated scf accuracy < 0.00000153 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-10, avg # of iterations = 2.2 total cpu time spent up to now is 90.6 secs total energy = -1861.70949129 Ry Harris-Foulkes estimate = -1861.70949136 Ry estimated scf accuracy < 0.00000025 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-10, avg # of iterations = 2.7 total cpu time spent up to now is 98.0 secs total energy = -1861.70949134 Ry Harris-Foulkes estimate = -1861.70949135 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-11, avg # of iterations = 2.0 total cpu time spent up to now is 104.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13681 PWs) bands (ev): -32.4146 -32.4146 -32.3969 -32.3969 -32.3969 -32.3969 -32.3960 -32.3960 -32.3893 -32.3893 -32.3893 -32.3893 -32.2504 -32.2504 -32.2479 -32.2479 -32.1762 -32.1762 -32.1759 -32.1759 -13.4244 -13.4244 -13.4228 -13.4228 -13.4037 -13.4037 -13.4006 -13.4006 -13.3989 -13.3989 -13.3659 -13.3659 -13.3578 -13.3578 -13.3569 -13.3569 -13.1969 -13.1969 -13.1455 -13.1455 -12.0838 -12.0838 -12.0630 -12.0630 -12.0157 -12.0157 -12.0084 -12.0084 -12.0019 -12.0019 -12.0001 -12.0001 -11.9954 -11.9954 -11.9879 -11.9879 -11.9833 -11.9833 -11.9636 -11.9636 -11.9368 -11.9368 -11.9229 -11.9229 -11.8738 -11.8738 -11.8684 -11.8684 -11.8156 -11.8156 -11.7617 -11.7617 -11.7409 -11.7409 -11.7293 -11.7293 -11.5345 -11.5345 -11.5330 -11.5330 -3.9470 -3.9470 -3.9440 -3.9440 -3.9394 -3.9394 -3.9393 -3.9393 -3.9377 -3.9377 -3.9370 -3.9370 -3.9362 -3.9362 -3.9352 -3.9352 -3.9330 -3.9330 -3.9321 -3.9321 -3.9297 -3.9297 -3.9279 -3.9279 -3.4902 -3.4902 -3.4893 -3.4893 -3.4873 -3.4873 -3.4862 -3.4862 -3.4841 -3.4841 -3.4836 -3.4836 -3.4826 -3.4826 -3.4792 -3.4792 -3.4768 -3.4768 -3.4766 -3.4766 -3.4733 -3.4733 -3.4727 -3.4727 -3.4721 -3.4721 -3.4720 -3.4720 -3.4706 -3.4706 -3.4686 -3.4686 -3.4664 -3.4664 -3.4653 -3.4653 2.8157 2.8157 4.3761 4.3761 4.3809 4.3809 4.8468 4.8468 4.8545 4.8545 4.9241 4.9241 6.9912 6.9912 7.6650 7.6650 7.8941 7.8941 7.8990 7.8990 8.1573 8.1573 8.4507 8.4507 8.4570 8.4570 8.8891 8.8891 8.9229 8.9229 9.4102 9.4102 9.4501 9.4501 9.5804 9.5804 9.7773 9.7773 9.7867 9.7867 9.8430 9.8430 10.1304 10.1304 10.1465 10.1465 10.1657 10.1657 10.1687 10.1687 10.2145 10.2145 10.2277 10.2277 10.2494 10.2494 10.2635 10.2635 10.7575 10.7575 10.7661 10.7661 11.0416 11.0416 11.1430 11.1430 11.7836 11.7836 11.8143 11.8143 11.8228 11.8228 11.8479 11.8479 12.1200 12.1200 12.3177 12.3177 12.3743 12.3743 12.3868 12.3868 13.1833 13.1833 13.1927 13.1927 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 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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 1.0000 0.0558 0.0558 0.0178 0.0178 0.0044 0.0044 0.0035 0.0035 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 0.4415 ( 13664 PWs) bands (ev): -32.4098 -32.4098 -32.4005 -32.4005 -32.3950 -32.3950 -32.3950 -32.3950 -32.3912 -32.3912 -32.3912 -32.3912 -32.2319 -32.2319 -32.2303 -32.2303 -32.1947 -32.1947 -32.1944 -32.1944 -13.4191 -13.4191 -13.4166 -13.4166 -13.4095 -13.4095 -13.4031 -13.4031 -13.3965 -13.3965 -13.3761 -13.3761 -13.3012 -13.3012 -13.2829 -13.2829 -13.2207 -13.2207 -13.1807 -13.1807 -12.0682 -12.0682 -12.0471 -12.0471 -12.0223 -12.0223 -12.0132 -12.0132 -12.0076 -12.0076 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9.3993 9.4201 9.4201 9.5675 9.5675 9.7465 9.7465 9.7559 9.7559 9.9162 9.9162 9.9577 9.9577 10.1315 10.1315 10.1998 10.1998 10.3392 10.3392 10.3595 10.3595 10.6452 10.6452 10.6615 10.6615 11.2207 11.2207 11.2672 11.2672 11.3872 11.3872 11.5117 11.5117 11.7549 11.7549 11.7862 11.7862 11.8372 11.8372 11.8575 11.8575 12.8376 12.8376 12.8407 12.8407 13.1756 13.1756 13.1946 13.1946 13.2825 13.2825 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 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k = 0.0000 0.3849-0.0000 ( 13650 PWs) bands (ev): -32.4127 -32.4127 -32.3985 -32.3985 -32.3970 -32.3970 -32.3960 -32.3960 -32.3898 -32.3898 -32.3892 -32.3892 -32.2498 -32.2498 -32.2483 -32.2483 -32.1761 -32.1761 -32.1760 -32.1760 -13.4295 -13.4295 -13.4237 -13.4237 -13.4087 -13.4087 -13.4053 -13.4053 -13.3962 -13.3962 -13.3602 -13.3602 -13.3577 -13.3577 -13.3461 -13.3461 -13.1876 -13.1876 -13.1584 -13.1584 -12.0816 -12.0816 -12.0649 -12.0649 -12.0418 -12.0418 -12.0266 -12.0266 -12.0136 -12.0136 -11.9945 -11.9945 -11.9883 -11.9883 -11.9834 -11.9834 -11.9687 -11.9687 -11.9344 -11.9344 -11.9263 -11.9263 -11.9062 -11.9062 -11.8798 -11.8798 -11.8756 -11.8756 -11.8045 -11.8045 -11.7861 -11.7861 -11.7417 -11.7417 -11.7344 -11.7344 -11.5347 -11.5347 -11.5338 -11.5338 -3.9450 -3.9450 -3.9428 -3.9428 -3.9415 -3.9415 -3.9388 -3.9388 -3.9383 -3.9383 -3.9378 -3.9378 -3.9366 -3.9366 -3.9357 -3.9357 -3.9332 -3.9332 -3.9317 -3.9317 -3.9293 -3.9293 -3.9273 -3.9273 -3.4887 -3.4887 -3.4883 -3.4883 -3.4871 -3.4871 -3.4857 -3.4857 -3.4846 -3.4846 -3.4827 -3.4827 -3.4812 -3.4812 -3.4806 -3.4806 -3.4780 -3.4780 -3.4773 -3.4773 -3.4748 -3.4748 -3.4744 -3.4744 -3.4726 -3.4726 -3.4718 -3.4718 -3.4699 -3.4699 -3.4675 -3.4675 -3.4659 -3.4659 -3.4653 -3.4653 3.1333 3.1333 3.9467 3.9467 4.2291 4.2291 4.6869 4.6869 4.8327 4.8327 5.1166 5.1166 7.1222 7.1222 7.6878 7.6878 7.7810 7.7810 8.0741 8.0741 8.3841 8.3841 8.5783 8.5783 8.7701 8.7701 8.8249 8.8249 8.9714 8.9714 9.1474 9.1474 9.2394 9.2394 9.6288 9.6288 9.6537 9.6537 9.6974 9.6974 9.8026 9.8026 9.8244 9.8244 9.8763 9.8763 10.0719 10.0719 10.1612 10.1612 10.2621 10.2621 10.2960 10.2960 10.6440 10.6440 10.6760 10.6760 10.7725 10.7725 10.9282 10.9282 11.0609 11.0609 11.4374 11.4374 11.5651 11.5651 11.6178 11.6178 11.9174 11.9174 11.9857 11.9857 12.1176 12.1176 12.3048 12.3048 12.5329 12.5329 12.7911 12.7911 12.8851 12.8851 13.0567 13.0567 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 0.8140 0.8140 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4415 ( 13672 PWs) bands (ev): -32.4084 -32.4084 -32.4001 -32.4001 -32.3961 -32.3961 -32.3951 -32.3951 -32.3915 -32.3915 -32.3915 -32.3915 -32.2315 -32.2315 -32.2306 -32.2306 -32.1946 -32.1946 -32.1945 -32.1945 -13.4219 -13.4219 -13.4209 -13.4209 -13.4130 -13.4130 -13.4052 -13.4052 -13.3914 -13.3914 -13.3621 -13.3621 -13.2983 -13.2983 -13.2883 -13.2883 -13.2138 -13.2138 -13.1911 -13.1911 -12.0679 -12.0679 -12.0526 -12.0526 -12.0285 -12.0285 -12.0019 -12.0019 -11.9948 -11.9948 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9.4623 9.6087 9.6087 9.6998 9.6998 9.7506 9.7506 9.8875 9.8875 9.9200 9.9200 10.0304 10.0304 10.1078 10.1078 10.1126 10.1126 10.4476 10.4476 10.6347 10.6347 10.8073 10.8073 10.9460 10.9460 11.2999 11.2999 11.4146 11.4146 11.4347 11.4347 11.4849 11.4849 11.5416 11.5416 11.8689 11.8689 11.9243 11.9243 12.1180 12.1180 12.2637 12.2637 12.5846 12.5846 12.6363 12.6363 12.8916 12.8916 13.0338 13.0338 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 0.9893 0.9893 0.2378 0.2378 0.1798 0.1798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13701 PWs) bands (ev): -32.4116 -32.4116 -32.3983 -32.3983 -32.3983 -32.3983 -32.3960 -32.3960 -32.3896 -32.3896 -32.3896 -32.3896 -32.2490 -32.2490 -32.2490 -32.2490 -32.1761 -32.1761 -32.1761 -32.1761 -13.4288 -13.4288 -13.4277 -13.4277 -13.4079 -13.4079 -13.4039 -13.4039 -13.4015 -13.4015 -13.3590 -13.3590 -13.3582 -13.3582 -13.3380 -13.3380 -13.1743 -13.1743 -13.1740 -13.1740 -12.0812 -12.0812 -12.0550 -12.0550 -12.0509 -12.0509 -12.0412 -12.0412 -12.0279 -12.0279 -11.9881 -11.9881 -11.9851 -11.9851 -11.9805 -11.9805 -11.9616 -11.9616 -11.9274 -11.9274 -11.9084 -11.9084 -11.8939 -11.8939 -11.8903 -11.8903 -11.8806 -11.8806 -11.8062 -11.8062 -11.7946 -11.7946 -11.7402 -11.7402 -11.7398 -11.7398 -11.5350 -11.5350 -11.5338 -11.5338 -3.9443 -3.9443 -3.9422 -3.9422 -3.9418 -3.9418 -3.9408 -3.9408 -3.9405 -3.9405 -3.9367 -3.9367 -3.9350 -3.9350 -3.9348 -3.9348 -3.9320 -3.9320 -3.9305 -3.9305 -3.9305 -3.9305 -3.9292 -3.9292 -3.4901 -3.4901 -3.4866 -3.4866 -3.4857 -3.4857 -3.4851 -3.4851 -3.4851 -3.4851 -3.4834 -3.4834 -3.4817 -3.4817 -3.4812 -3.4812 -3.4776 -3.4776 -3.4757 -3.4757 -3.4752 -3.4752 -3.4746 -3.4746 -3.4731 -3.4731 -3.4711 -3.4711 -3.4706 -3.4706 -3.4695 -3.4695 -3.4652 -3.4652 -3.4650 -3.4650 3.5910 3.5910 3.5940 3.5940 4.0073 4.0073 4.4746 4.4746 5.0721 5.0721 5.0728 5.0728 7.4538 7.4538 7.7915 7.7915 7.8169 7.8169 8.0071 8.0071 8.0138 8.0138 8.6887 8.6887 8.7397 8.7397 8.7699 8.7699 8.9956 8.9956 9.0372 9.0372 9.3302 9.3302 9.3388 9.3388 9.6931 9.6931 9.8288 9.8288 9.8559 9.8559 9.9469 9.9469 9.9539 9.9539 10.0926 10.0926 10.1744 10.1744 10.3181 10.3181 10.3306 10.3306 10.4090 10.4090 10.7255 10.7255 11.0048 11.0048 11.0109 11.0109 11.2599 11.2599 11.4144 11.4144 11.4285 11.4285 11.5992 11.5992 11.9321 11.9321 11.9964 11.9964 12.1246 12.1246 12.3333 12.3333 12.3493 12.3493 12.8383 12.8383 12.8488 12.8488 13.2424 13.2424 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 0.4892 0.4892 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4415 ( 13668 PWs) bands (ev): -32.4077 -32.4077 -32.3999 -32.3999 -32.3960 -32.3960 -32.3960 -32.3960 -32.3917 -32.3917 -32.3917 -32.3917 -32.2310 -32.2310 -32.2310 -32.2310 -32.1946 -32.1946 -32.1946 -32.1946 -13.4230 -13.4230 -13.4230 -13.4230 -13.4108 -13.4108 -13.4095 -13.4095 -13.3893 -13.3893 -13.3553 -13.3553 -13.2941 -13.2941 -13.2940 -13.2940 -13.2035 -13.2035 -13.2034 -13.2034 -12.0679 -12.0679 -12.0569 -12.0569 -12.0198 -12.0198 -12.0041 -12.0041 -11.9959 -11.9959 -11.9772 -11.9772 -11.9688 -11.9688 -11.9644 -11.9644 -11.9430 -11.9430 -11.9391 -11.9391 -11.9233 -11.9233 -11.9199 -11.9199 -11.8781 -11.8781 -11.8523 -11.8523 -11.7914 -11.7914 -11.7752 -11.7752 -11.7592 -11.7592 -11.7493 -11.7493 -11.6727 -11.6727 -11.6710 -11.6710 -3.9434 -3.9434 -3.9420 -3.9420 -3.9416 -3.9416 -3.9410 -3.9410 -3.9399 -3.9399 -3.9370 -3.9370 -3.9361 -3.9361 -3.9338 -3.9338 -3.9334 -3.9334 -3.9315 -3.9315 -3.9301 -3.9301 -3.9285 -3.9285 -3.4904 -3.4904 -3.4879 -3.4879 -3.4867 -3.4867 -3.4865 -3.4865 -3.4856 -3.4856 -3.4832 -3.4832 -3.4824 -3.4824 -3.4791 -3.4791 -3.4779 -3.4779 -3.4773 -3.4773 -3.4745 -3.4745 -3.4734 -3.4734 -3.4718 -3.4718 -3.4709 -3.4709 -3.4687 -3.4687 -3.4679 -3.4679 -3.4662 -3.4662 -3.4652 -3.4652 3.9294 3.9294 3.9322 3.9322 4.2011 4.2011 4.4594 4.4594 4.6790 4.6790 4.6804 4.6804 7.3066 7.3066 7.7076 7.7076 7.7292 7.7292 7.9129 7.9129 8.0157 8.0157 8.0374 8.0374 9.2529 9.2529 9.2535 9.2535 9.2779 9.2779 9.4070 9.4070 9.4226 9.4226 9.5671 9.5671 9.5847 9.5847 9.6563 9.6563 9.8113 9.8113 9.9784 9.9784 9.9919 9.9919 9.9991 9.9991 10.1558 10.1558 10.3873 10.3873 10.5190 10.5190 10.5299 10.5299 10.9654 10.9654 11.1337 11.1337 11.1382 11.1382 11.3156 11.3156 11.4484 11.4484 11.4704 11.4704 11.5754 11.5754 11.6842 11.6842 11.7169 11.7169 12.0534 12.0534 12.6193 12.6193 12.6241 12.6241 12.7338 12.7338 12.8519 12.8519 12.8892 12.8893 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 0.9998 0.9998 0.9994 0.9994 0.9989 0.9989 0.0091 0.0091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.0920 ev ! total energy = -1861.70949134 Ry Harris-Foulkes estimate = -1861.70949134 Ry estimated scf accuracy < 7.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -839.59046165 Ry hartree contribution = 540.79305890 Ry xc contribution = -440.07615700 Ry ewald contribution = -1122.83455998 Ry smearing contrib. (-TS) = -0.00137161 Ry convergence has been achieved in 11 iterations Writing output data file Y5Ga3.save init_run : 4.21s CPU 4.32s WALL ( 1 calls) electrons : 97.62s CPU 98.36s WALL ( 1 calls) Called by init_run: wfcinit : 3.73s CPU 3.78s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 83.68s CPU 84.26s WALL ( 12 calls) sum_band : 11.52s CPU 11.64s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.08s WALL ( 12 calls) newd : 2.37s CPU 2.41s WALL ( 12 calls) mix_rho : 0.06s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.12s WALL ( 150 calls) cegterg : 81.22s CPU 81.78s WALL ( 72 calls) Called by sum_band: sum_band:bec : 1.61s CPU 1.60s WALL ( 72 calls) addusdens : 0.94s CPU 0.93s WALL ( 12 calls) Called by *egterg: h_psi : 45.06s CPU 45.53s WALL ( 308 calls) s_psi : 9.46s CPU 9.51s WALL ( 308 calls) g_psi : 0.05s CPU 0.06s WALL ( 230 calls) cdiaghg : 20.47s CPU 20.54s WALL ( 296 calls) cegterg:over : 3.63s CPU 3.62s WALL ( 230 calls) cegterg:upda : 2.44s CPU 2.45s WALL ( 230 calls) cegterg:last : 1.15s CPU 1.14s WALL ( 72 calls) cdiaghg:chol : 1.14s CPU 1.13s WALL ( 296 calls) cdiaghg:inve : 0.88s CPU 0.90s WALL ( 296 calls) cdiaghg:para : 1.78s CPU 1.74s WALL ( 592 calls) Called by h_psi: h_psi:vloc : 33.22s CPU 33.68s WALL ( 308 calls) h_psi:vnl : 11.69s CPU 11.71s WALL ( 308 calls) add_vuspsi : 6.33s CPU 6.34s WALL ( 308 calls) General routines calbec : 7.42s CPU 7.44s WALL ( 380 calls) fft : 0.21s CPU 0.22s WALL ( 366 calls) ffts : 0.04s CPU 0.04s WALL ( 96 calls) fftw : 38.06s CPU 38.47s WALL ( 199764 calls) interpolate : 0.09s CPU 0.10s WALL ( 96 calls) Parallel routines fft_scatter : 22.60s CPU 22.43s WALL ( 200226 calls) PWSCF : 1m47.18s CPU 1m49.27s WALL This run was terminated on: 21:44:44 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=