Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:57:54 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 36 24 6 1748 972 142 Max 37 25 7 1756 997 151 Sum 2593 1765 497 126169 71025 10665 bravais-lattice index = 14 lattice parameter (alat) = 11.2382 a.u. unit-cell volume = 1801.6972 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 178.00 number of Kohn-Sham states= 214 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)= 11.238200 celldm(2)= 1.000000 celldm(3)= 1.269380 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.269380 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.787786 ) 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) 16 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 =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2625955), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.2625955), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.2625955), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.2625955), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.2625955), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.2625955), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 126169 G-vectors FFT dimensions: ( 60, 60, 75) Smooth grid: 71025 G-vectors FFT dimensions: ( 48, 48, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.86 Mb ( 264, 214) NL pseudopotentials 0.96 Mb ( 132, 476) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1750) G-vector shells 0.01 Mb ( 893) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.45 Mb ( 264, 856) Each subspace H/S matrix 0.31 Mb ( 142, 142) Each matrix 3.11 Mb ( 476, 2, 214) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 177.95933, renormalised to 178.00000 Starting wfc are 268 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 53.2 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 5.2 total cpu time spent up to now is 27.2 secs total energy = -2219.37079110 Ry Harris-Foulkes estimate = -2219.50881174 Ry estimated scf accuracy < 0.22793801 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-04, avg # of iterations = 4.2 total cpu time spent up to now is 42.8 secs total energy = -2219.29528598 Ry Harris-Foulkes estimate = -2219.55134437 Ry estimated scf accuracy < 0.66580547 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-04, avg # of iterations = 4.2 total cpu time spent up to now is 54.9 secs total energy = -2219.41889971 Ry Harris-Foulkes estimate = -2219.47979561 Ry estimated scf accuracy < 0.20917110 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 2.6 total cpu time spent up to now is 64.5 secs total energy = -2219.44860386 Ry Harris-Foulkes estimate = -2219.44965307 Ry estimated scf accuracy < 0.00295190 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-06, avg # of iterations = 5.3 total cpu time spent up to now is 79.6 secs total energy = -2219.44907463 Ry Harris-Foulkes estimate = -2219.44916280 Ry estimated scf accuracy < 0.00016929 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.51E-08, avg # of iterations = 2.6 total cpu time spent up to now is 90.6 secs total energy = -2219.44911936 Ry Harris-Foulkes estimate = -2219.44912464 Ry estimated scf accuracy < 0.00001474 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.28E-09, avg # of iterations = 2.8 total cpu time spent up to now is 101.2 secs total energy = -2219.44912234 Ry Harris-Foulkes estimate = -2219.44912241 Ry estimated scf accuracy < 0.00000031 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-10, avg # of iterations = 3.0 total cpu time spent up to now is 113.5 secs total energy = -2219.44912243 Ry Harris-Foulkes estimate = -2219.44912244 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 2.6 total cpu time spent up to now is 125.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8931 PWs) bands (ev): -32.0183 -32.0183 -32.0128 -32.0128 -13.0473 -13.0473 -13.0164 -13.0164 -11.6387 -11.6387 -11.6043 -11.6043 -11.5950 -11.5950 -11.5704 -11.5704 -4.4596 -4.4596 -4.4405 -4.4405 -4.4127 -4.4127 -4.4002 -4.4002 -4.3877 -4.3877 -4.3842 -4.3842 -4.3585 -4.3585 -4.3519 -4.3519 -4.3455 -4.3455 -4.3281 -4.3281 -4.3133 -4.3133 -4.2998 -4.2998 -4.2965 -4.2965 -4.2925 -4.2925 -4.2856 -4.2856 -4.2834 -4.2834 -4.2800 -4.2800 -4.2798 -4.2798 -4.2629 -4.2629 -4.2616 -4.2616 -4.2508 -4.2508 -4.2463 -4.2463 -4.2414 -4.2414 -4.2399 -4.2399 -3.9834 -3.9834 -3.9658 -3.9658 -3.9520 -3.9520 -3.9415 -3.9415 -3.9345 -3.9345 -3.8858 -3.8858 -3.8466 -3.8466 -3.8403 -3.8403 -3.8364 -3.8364 -3.8352 -3.8352 -3.8281 -3.8281 -3.8222 -3.8222 -3.8183 -3.8183 -3.8046 -3.8046 -3.7871 -3.7871 -3.7829 -3.7829 -3.7735 -3.7735 -3.7694 -3.7694 -3.7685 -3.7685 -3.7623 -3.7623 -3.7564 -3.7564 -3.7542 -3.7542 -3.7281 -3.7281 -3.7046 -3.7046 -3.6981 -3.6981 -3.6941 -3.6941 -3.6745 -3.6745 -3.6666 -3.6666 -3.6656 -3.6656 -3.6541 -3.6541 -3.6450 -3.6450 -3.6377 -3.6377 -3.6314 -3.6314 -3.6240 -3.6240 -3.6085 -3.6085 -3.5876 -3.5876 -0.1324 -0.1324 2.0860 2.0860 2.9864 2.9864 3.4536 3.4536 4.0024 4.0024 4.0079 4.0079 5.3404 5.3404 5.3616 5.3616 5.7682 5.7682 5.7886 5.7886 7.2523 7.2523 7.2716 7.2716 8.6886 8.6886 8.7052 8.7052 8.7066 8.7066 8.7200 8.7200 8.7286 8.7286 9.1930 9.1930 9.7866 9.7866 9.7893 9.7893 10.4540 10.4540 10.5483 10.5483 10.6377 10.6377 10.7571 10.7571 12.0953 12.0953 12.8088 12.8088 12.8704 12.8704 13.1973 13.1973 13.2827 13.2827 13.2917 13.2917 13.6638 13.6638 14.2989 14.2989 14.5323 14.5323 14.5843 14.5843 14.6163 14.6163 14.6273 14.6273 14.7311 14.7311 14.8294 14.8294 15.7004 15.7005 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2626 ( 8886 PWs) bands (ev): -32.0183 -32.0183 -32.0128 -32.0128 -13.0473 -13.0473 -13.0164 -13.0164 -11.6387 -11.6387 -11.6042 -11.6042 -11.5952 -11.5952 -11.5704 -11.5704 -4.4552 -4.4552 -4.4376 -4.4376 -4.4120 -4.4120 -4.3949 -4.3949 -4.3927 -4.3927 -4.3767 -4.3767 -4.3623 -4.3623 -4.3556 -4.3556 -4.3416 -4.3416 -4.3279 -4.3279 -4.3060 -4.3060 -4.3057 -4.3057 -4.2989 -4.2989 -4.2928 -4.2928 -4.2918 -4.2918 -4.2897 -4.2897 -4.2853 -4.2853 -4.2811 -4.2811 -4.2724 -4.2724 -4.2576 -4.2576 -4.2505 -4.2505 -4.2451 -4.2451 -4.2425 -4.2425 -4.2384 -4.2384 -3.9764 -3.9764 -3.9516 -3.9516 -3.9503 -3.9503 -3.9327 -3.9327 -3.9212 -3.9212 -3.9000 -3.9000 -3.8578 -3.8578 -3.8499 -3.8499 -3.8473 -3.8473 -3.8408 -3.8408 -3.8323 -3.8323 -3.8195 -3.8195 -3.8087 -3.8087 -3.7967 -3.7967 -3.7882 -3.7882 -3.7874 -3.7874 -3.7826 -3.7826 -3.7693 -3.7693 -3.7683 -3.7683 -3.7584 -3.7584 -3.7570 -3.7570 -3.7359 -3.7359 -3.7074 -3.7074 -3.7039 -3.7039 -3.6946 -3.6946 -3.6869 -3.6869 -3.6814 -3.6814 -3.6696 -3.6696 -3.6645 -3.6645 -3.6585 -3.6585 -3.6475 -3.6475 -3.6386 -3.6386 -3.6336 -3.6336 -3.6267 -3.6267 -3.6138 -3.6138 -3.5959 -3.5959 0.1323 0.1323 1.1843 1.1843 3.1246 3.1246 4.0185 4.0185 4.0199 4.0199 4.7633 4.7633 4.8642 4.8642 5.5660 5.5660 5.7099 5.7099 5.7103 5.7103 7.0852 7.0852 7.1902 7.1902 8.2980 8.2980 8.3251 8.3251 8.6958 8.6958 8.7240 8.7240 8.9347 8.9347 8.9441 8.9441 9.4693 9.4693 9.8041 9.8041 9.8477 9.8477 10.9579 10.9579 11.9715 11.9715 12.1133 12.1133 12.2840 12.2840 12.4490 12.4490 12.4735 12.4735 12.9805 12.9805 12.9940 12.9940 13.2050 13.2050 13.3805 13.3805 13.5612 13.5612 14.2653 14.2653 14.4976 14.4976 14.7019 14.7019 14.7763 14.7763 15.0308 15.0308 15.0624 15.0624 15.4354 15.4354 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 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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 0.0406 0.0406 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 8858 PWs) bands (ev): -32.0175 -32.0175 -32.0136 -32.0136 -13.0430 -13.0430 -13.0212 -13.0212 -11.6298 -11.6298 -11.6030 -11.6030 -11.5965 -11.5965 -11.5815 -11.5815 -4.4589 -4.4589 -4.4458 -4.4458 -4.4126 -4.4126 -4.4031 -4.4031 -4.3863 -4.3863 -4.3817 -4.3817 -4.3556 -4.3556 -4.3506 -4.3506 -4.3431 -4.3431 -4.3235 -4.3235 -4.3156 -4.3156 -4.3045 -4.3045 -4.2992 -4.2992 -4.2923 -4.2923 -4.2867 -4.2867 -4.2833 -4.2833 -4.2756 -4.2756 -4.2710 -4.2710 -4.2664 -4.2664 -4.2570 -4.2570 -4.2531 -4.2531 -4.2483 -4.2483 -4.2443 -4.2443 -4.2364 -4.2364 -3.9836 -3.9836 -3.9679 -3.9679 -3.9457 -3.9457 -3.9335 -3.9335 -3.9320 -3.9320 -3.8949 -3.8949 -3.8575 -3.8575 -3.8535 -3.8535 -3.8424 -3.8424 -3.8351 -3.8351 -3.8277 -3.8277 -3.8199 -3.8199 -3.8064 -3.8064 -3.8018 -3.8018 -3.7840 -3.7840 -3.7819 -3.7819 -3.7743 -3.7743 -3.7697 -3.7697 -3.7634 -3.7634 -3.7574 -3.7574 -3.7442 -3.7442 -3.7396 -3.7396 -3.7357 -3.7357 -3.7223 -3.7223 -3.7040 -3.7040 -3.6958 -3.6958 -3.6853 -3.6853 -3.6771 -3.6771 -3.6645 -3.6645 -3.6558 -3.6558 -3.6487 -3.6487 -3.6350 -3.6350 -3.6274 -3.6274 -3.6142 -3.6142 -3.6052 -3.6052 -3.5860 -3.5860 0.1406 0.1406 2.1464 2.1464 2.3114 2.3114 3.6632 3.6632 3.9559 3.9559 4.1018 4.1018 4.2537 4.2537 6.0232 6.0232 6.2038 6.2038 6.3450 6.3450 6.8466 6.8466 7.3634 7.3634 7.6722 7.6722 8.3873 8.3873 8.5994 8.5994 8.7670 8.7670 9.0830 9.0830 9.1768 9.1768 9.3666 9.3666 10.0238 10.0238 10.7259 10.7259 10.8531 10.8531 11.7259 11.7259 11.9764 11.9764 12.5036 12.5036 12.6639 12.6639 12.8262 12.8262 12.9261 12.9261 13.2768 13.2768 13.5903 13.5903 13.7200 13.7200 13.7466 13.7466 14.1426 14.1426 14.5995 14.5995 14.6807 14.6807 14.7721 14.7721 14.9047 14.9047 15.2589 15.2589 15.3449 15.3449 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 0.9894 0.9894 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2626 ( 8867 PWs) bands (ev): -32.0175 -32.0175 -32.0136 -32.0136 -13.0430 -13.0430 -13.0212 -13.0212 -11.6298 -11.6298 -11.6030 -11.6030 -11.5967 -11.5967 -11.5815 -11.5815 -4.4539 -4.4539 -4.4410 -4.4410 -4.4119 -4.4119 -4.4006 -4.4006 -4.3892 -4.3892 -4.3799 -4.3799 -4.3546 -4.3546 -4.3507 -4.3507 -4.3415 -4.3415 -4.3256 -4.3256 -4.3132 -4.3132 -4.3049 -4.3049 -4.3003 -4.3003 -4.2949 -4.2949 -4.2917 -4.2917 -4.2884 -4.2884 -4.2805 -4.2805 -4.2758 -4.2758 -4.2703 -4.2703 -4.2581 -4.2581 -4.2541 -4.2541 -4.2483 -4.2483 -4.2399 -4.2399 -4.2382 -4.2382 -3.9749 -3.9749 -3.9645 -3.9645 -3.9411 -3.9411 -3.9299 -3.9299 -3.9141 -3.9141 -3.9017 -3.9017 -3.8620 -3.8620 -3.8613 -3.8613 -3.8511 -3.8511 -3.8445 -3.8445 -3.8277 -3.8277 -3.8196 -3.8196 -3.8059 -3.8059 -3.8007 -3.8007 -3.7899 -3.7899 -3.7840 -3.7840 -3.7790 -3.7790 -3.7744 -3.7744 -3.7649 -3.7649 -3.7583 -3.7583 -3.7447 -3.7447 -3.7294 -3.7294 -3.7086 -3.7086 -3.7066 -3.7066 -3.6996 -3.6996 -3.6916 -3.6916 -3.6815 -3.6815 -3.6694 -3.6694 -3.6627 -3.6627 -3.6549 -3.6549 -3.6498 -3.6498 -3.6425 -3.6425 -3.6352 -3.6352 -3.6196 -3.6196 -3.6177 -3.6177 -3.5979 -3.5979 0.3979 0.3979 1.4425 1.4425 2.3917 2.3917 3.1140 3.1140 4.2729 4.2729 4.8774 4.8774 4.9954 4.9954 5.8856 5.8856 5.9419 5.9419 6.2572 6.2572 6.8666 6.8666 7.0774 7.0774 7.8761 7.8761 7.9999 7.9999 8.1728 8.1728 8.7566 8.7566 8.9569 8.9569 9.1585 9.1585 9.3801 9.3801 10.1880 10.1880 11.1254 11.1254 11.3243 11.3243 11.6010 11.6010 12.1999 12.1999 12.3030 12.3030 12.4501 12.4501 12.5728 12.5728 13.0116 13.0116 13.1993 13.1993 13.3671 13.3671 13.4291 13.4291 13.7596 13.7596 14.0265 14.0265 14.5067 14.5067 14.6305 14.6305 14.7761 14.7761 14.9295 14.9295 15.4580 15.4580 15.7140 15.7141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 8828 PWs) bands (ev): -32.0155 -32.0155 -32.0155 -32.0155 -13.0324 -13.0324 -13.0324 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-3.6221 -3.5887 -3.5887 -3.5887 -3.5887 0.9392 0.9392 0.9392 0.9392 2.9889 2.9889 2.9889 2.9889 4.0104 4.0104 4.0104 4.0104 4.9993 4.9993 4.9993 4.9993 6.5079 6.5079 6.5079 6.5079 7.0318 7.0318 7.0318 7.0318 7.7281 7.7281 7.7281 7.7281 8.7097 8.7097 8.7097 8.7097 9.3957 9.3957 9.3957 9.3957 9.8641 9.8641 9.8641 9.8641 11.2629 11.2629 11.2629 11.2629 12.2395 12.2395 12.2395 12.2395 12.7299 12.7299 12.7299 12.7299 12.8834 12.8834 12.8834 12.8834 13.4109 13.4109 13.4109 13.4109 13.6945 13.6945 13.6945 13.6945 14.1983 14.1983 14.1983 14.1983 14.4001 14.4001 14.4001 14.4001 15.0200 15.0200 15.0200 15.0200 15.6643 15.6643 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-3.7736 -3.7661 -3.7661 -3.7565 -3.7565 -3.7317 -3.7317 -3.7256 -3.7256 -3.7139 -3.7139 -3.7122 -3.7122 -3.6932 -3.6932 -3.6884 -3.6884 -3.6835 -3.6835 -3.6810 -3.6810 -3.6600 -3.6600 -3.6599 -3.6599 -3.6454 -3.6454 -3.6411 -3.6411 -3.6327 -3.6327 -3.6311 -3.6311 -3.6104 -3.6104 -3.6020 -3.6020 1.1816 1.1816 1.1819 1.1819 2.1642 2.1642 2.1650 2.1650 5.0202 5.0202 5.0204 5.0204 5.0729 5.0729 5.0742 5.0742 6.3989 6.3989 6.4083 6.4083 6.7587 6.7587 6.7701 6.7701 7.4157 7.4157 7.4165 7.4165 9.0301 9.0301 9.0362 9.0362 9.4957 9.4957 9.5199 9.5199 9.9106 9.9106 9.9272 9.9272 10.5010 10.5010 10.5176 10.5176 12.2384 12.2384 12.2394 12.2394 12.3738 12.3738 12.3999 12.3999 12.9912 12.9912 12.9994 12.9994 13.7465 13.7465 13.7686 13.7686 14.1473 14.1473 14.1620 14.1620 14.2025 14.2025 14.2115 14.2115 14.4125 14.4125 14.4294 14.4294 15.0525 15.0525 15.0708 15.0708 15.6879 15.6884 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 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13.9724 13.9724 13.9806 13.9806 14.2521 14.2521 14.2562 14.2562 14.5068 14.5068 14.6108 14.6108 14.8454 14.8454 15.0421 15.0421 15.1726 15.1726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2626 ( 8890 PWs) bands (ev): -32.0169 -32.0169 -32.0141 -32.0141 -13.0403 -13.0403 -13.0249 -13.0249 -11.6295 -11.6295 -11.6072 -11.6072 -11.5962 -11.5962 -11.5799 -11.5799 -4.4521 -4.4521 -4.4427 -4.4427 -4.4110 -4.4110 -4.4027 -4.4027 -4.3868 -4.3868 -4.3814 -4.3814 -4.3525 -4.3525 -4.3496 -4.3496 -4.3387 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8.0626 8.2831 8.2831 8.8110 8.8110 9.0988 9.0988 9.1266 9.1266 9.4353 9.4353 9.6696 9.6696 9.8466 9.8466 10.2493 10.2493 11.3336 11.3336 11.6609 11.6609 12.0373 12.0373 12.1484 12.1484 12.4855 12.4855 12.9186 12.9186 13.1301 13.1301 13.2779 13.2779 13.4245 13.4245 13.6508 13.6508 13.7392 13.7392 14.2238 14.2238 14.2575 14.2575 14.5966 14.5966 14.7840 14.7840 14.8677 14.8677 15.2682 15.2682 15.6146 15.6146 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 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-3.6403 -3.6313 -3.6313 -3.6246 -3.6246 -3.6214 -3.6214 -3.5965 -3.5965 -3.5921 -3.5921 1.1947 1.1947 1.1949 1.1949 3.1508 3.1508 3.1513 3.1513 3.3015 3.3015 3.3024 3.3024 4.8918 4.8918 4.8936 4.8936 5.6331 5.6331 5.6359 5.6359 7.7433 7.7433 7.7454 7.7454 8.2681 8.2681 8.2781 8.2781 9.3193 9.3193 9.3193 9.3193 9.8164 9.8164 9.8343 9.8343 10.2612 10.2612 10.2641 10.2641 11.4011 11.4011 11.4085 11.4085 11.9284 11.9284 11.9566 11.9566 12.1842 12.1842 12.1929 12.1929 12.8427 12.8427 12.8587 12.8587 13.2816 13.2816 13.3226 13.3226 13.3914 13.3914 13.4499 13.4499 13.9612 13.9612 13.9740 13.9740 14.3061 14.3061 14.3114 14.3114 15.0054 15.0054 15.0328 15.0328 15.1161 15.1163 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 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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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 8864 PWs) bands (ev): -32.0155 -32.0155 -32.0155 -32.0155 -13.0337 -13.0337 -13.0337 -13.0337 -11.6299 -11.6299 -11.6299 -11.6299 -11.5778 -11.5778 -11.5778 -11.5778 -4.4495 -4.4495 -4.4495 -4.4495 -4.4138 -4.4138 -4.4138 -4.4138 -4.3817 -4.3817 -4.3817 -4.3817 -4.3538 -4.3538 -4.3538 -4.3538 -4.3252 -4.3252 -4.3252 -4.3252 -4.3098 -4.3098 -4.3098 -4.3098 -4.2948 -4.2948 -4.2948 -4.2948 -4.2907 -4.2907 -4.2907 -4.2907 -4.2736 -4.2736 -4.2736 -4.2736 -4.2669 -4.2669 -4.2669 -4.2669 -4.2431 -4.2431 -4.2431 -4.2431 -4.2362 -4.2362 -4.2362 -4.2362 -3.9845 -3.9845 -3.9845 -3.9845 -3.9223 -3.9223 -3.9223 -3.9223 -3.9121 -3.9121 -3.9121 -3.9121 -3.8673 -3.8673 -3.8673 -3.8673 -3.8509 -3.8509 -3.8509 -3.8509 -3.8263 -3.8263 -3.8263 -3.8263 -3.7978 -3.7978 -3.7978 -3.7978 -3.7836 -3.7836 -3.7836 -3.7836 -3.7669 -3.7669 -3.7669 -3.7669 -3.7564 -3.7564 -3.7564 -3.7564 -3.7397 -3.7397 -3.7397 -3.7397 -3.7222 -3.7222 -3.7222 -3.7222 -3.7041 -3.7041 -3.7041 -3.7041 -3.6879 -3.6879 -3.6879 -3.6879 -3.6653 -3.6653 -3.6653 -3.6653 -3.6375 -3.6375 -3.6375 -3.6375 -3.6179 -3.6179 -3.6179 -3.6179 -3.6027 -3.6027 -3.6027 -3.6027 1.7118 1.7118 1.7118 1.7118 2.3903 2.3903 2.3903 2.3903 3.3839 3.3839 3.3839 3.3839 4.9533 4.9533 4.9533 4.9533 5.1314 5.1314 5.1314 5.1314 7.2281 7.2281 7.2281 7.2281 9.2191 9.2191 9.2191 9.2191 10.3680 10.3680 10.3680 10.3680 10.9960 10.9960 10.9960 10.9960 11.1405 11.1405 11.1405 11.1405 11.1782 11.1782 11.1782 11.1782 11.7645 11.7645 11.7645 11.7645 12.0433 12.0433 12.0433 12.0433 12.4259 12.4259 12.4259 12.4259 12.8357 12.8357 12.8357 12.8357 12.8762 12.8762 12.8762 12.8762 12.9610 12.9610 12.9610 12.9610 13.2055 13.2055 13.2055 13.2055 14.0740 14.0740 14.0740 14.0740 15.3417 15.3417 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 0.0026 0.0026 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.2626 ( 8884 PWs) bands (ev): -32.0155 -32.0155 -32.0155 -32.0155 -13.0337 -13.0337 -13.0337 -13.0337 -11.6299 -11.6299 -11.6299 -11.6299 -11.5779 -11.5779 -11.5779 -11.5779 -4.4463 -4.4463 -4.4451 -4.4451 -4.4085 -4.4085 -4.4078 -4.4078 -4.3827 -4.3827 -4.3788 -4.3788 -4.3560 -4.3560 -4.3458 -4.3458 -4.3260 -4.3260 -4.3230 -4.3230 -4.3140 -4.3140 -4.3067 -4.3067 -4.3057 -4.3057 -4.2985 -4.2985 -4.2926 -4.2926 -4.2911 -4.2911 -4.2785 -4.2785 -4.2783 -4.2783 -4.2646 -4.2646 -4.2644 -4.2644 -4.2510 -4.2510 -4.2488 -4.2488 -4.2431 -4.2431 -4.2409 -4.2409 -3.9758 -3.9758 -3.9684 -3.9684 -3.9292 -3.9292 -3.9201 -3.9201 -3.9071 -3.9071 -3.9015 -3.9015 -3.8766 -3.8766 -3.8653 -3.8653 -3.8603 -3.8603 -3.8460 -3.8460 -3.8420 -3.8420 -3.8266 -3.8266 -3.8140 -3.8140 -3.8019 -3.8019 -3.7792 -3.7792 -3.7785 -3.7785 -3.7758 -3.7758 -3.7654 -3.7654 -3.7644 -3.7644 -3.7565 -3.7565 -3.7287 -3.7287 -3.7277 -3.7277 -3.7070 -3.7070 -3.7008 -3.7008 -3.6918 -3.6918 -3.6852 -3.6852 -3.6781 -3.6781 -3.6757 -3.6757 -3.6643 -3.6643 -3.6635 -3.6635 -3.6570 -3.6570 -3.6451 -3.6451 -3.6369 -3.6369 -3.6300 -3.6300 -3.6145 -3.6145 -3.6119 -3.6119 1.9419 1.9419 1.9427 1.9427 2.5663 2.5663 2.5723 2.5723 2.6988 2.6988 2.7005 2.7005 4.3139 4.3139 4.3291 4.3291 6.3733 6.3733 6.3770 6.3770 8.2696 8.2696 8.4828 8.4828 8.6717 8.6717 8.6757 8.6757 9.4045 9.4045 9.4073 9.4073 9.9098 9.9098 10.3041 10.3041 10.8620 10.8620 10.8715 10.8715 10.9108 10.9108 10.9168 10.9168 11.1872 11.1872 11.4044 11.4044 11.4188 11.4188 11.4622 11.4622 13.0336 13.0336 13.0528 13.0528 13.1677 13.1677 13.1923 13.1923 13.3332 13.3332 13.7951 13.7951 14.0398 14.0398 14.0468 14.0468 14.1136 14.1136 14.1208 14.1208 14.7536 14.7536 14.8319 14.8319 14.8610 14.8610 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 0.9798 0.9798 0.9602 0.9602 0.5738 0.5738 0.4641 0.4641 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.9149 ev ! total energy = -2219.44912244 Ry Harris-Foulkes estimate = -2219.44912244 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1168.99832639 Ry hartree contribution = 772.43472206 Ry xc contribution = -558.23688970 Ry ewald contribution = -1264.64846638 Ry smearing contrib. (-TS) = -0.00016203 Ry convergence has been achieved in 9 iterations Writing output data file YGa6.save init_run : 4.00s CPU 4.16s WALL ( 1 calls) electrons : 117.44s CPU 120.60s WALL ( 1 calls) Called by init_run: wfcinit : 3.52s CPU 3.60s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 103.08s CPU 104.17s WALL ( 10 calls) sum_band : 12.78s CPU 12.93s WALL ( 10 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.06s CPU 0.06s WALL ( 10 calls) newd : 1.56s CPU 1.58s WALL ( 10 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.11s WALL ( 252 calls) cegterg : 100.74s CPU 101.79s WALL ( 120 calls) Called by sum_band: sum_band:bec : 2.24s CPU 2.23s WALL ( 120 calls) addusdens : 0.48s CPU 0.48s WALL ( 10 calls) Called by *egterg: h_psi : 49.00s CPU 49.94s WALL ( 549 calls) s_psi : 10.63s CPU 10.58s WALL ( 549 calls) g_psi : 0.06s CPU 0.07s WALL ( 417 calls) cdiaghg : 33.43s CPU 33.53s WALL ( 525 calls) cegterg:over : 4.54s CPU 4.61s WALL ( 417 calls) cegterg:upda : 2.74s CPU 2.70s WALL ( 417 calls) cegterg:last : 1.24s CPU 1.26s WALL ( 120 calls) cdiaghg:chol : 1.82s CPU 1.81s WALL ( 525 calls) cdiaghg:inve : 1.49s CPU 1.45s WALL ( 525 calls) cdiaghg:para : 2.82s CPU 2.81s WALL ( 1050 calls) Called by h_psi: h_psi:vloc : 34.29s CPU 35.18s WALL ( 549 calls) h_psi:vnl : 14.62s CPU 14.66s WALL ( 549 calls) add_vuspsi : 7.98s CPU 7.96s WALL ( 549 calls) General routines calbec : 9.16s CPU 9.21s WALL ( 669 calls) fft : 0.17s CPU 0.17s WALL ( 304 calls) ffts : 0.01s CPU 0.02s WALL ( 80 calls) fftw : 39.41s CPU 40.35s WALL ( 323248 calls) interpolate : 0.07s CPU 0.07s WALL ( 80 calls) Parallel routines fft_scatter : 27.66s CPU 28.31s WALL ( 323632 calls) PWSCF : 2m 8.28s CPU 2m13.50s WALL This run was terminated on: 21: 0: 7 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=