Program PWSCF v.5.4.0 starts on 22Mar2017 at 8: 0:27 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 15 10 2 1127 628 82 Max 16 11 3 1140 653 107 Sum 1111 757 211 81645 46027 7195 bravais-lattice index = 14 lattice parameter (alat) = 7.8964 a.u. unit-cell volume = 1166.7745 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 62.00 number of Kohn-Sham states= 74 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)= 7.896409 celldm(2)= 1.000000 celldm(3)= 2.736323 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 2.736323 ) 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 0.365454 ) 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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. # 3 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) I 7.00 126.90450 I( 1.00) Y 11.00 88.90590 Y( 1.00) 12 Sym. Ops., with inversion, found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1218180), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1218180), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1218180), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1218180), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1218180), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1218180), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1218180), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.1218180), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.1218180), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.1218180), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 81645 G-vectors FFT dimensions: ( 45, 45, 120) Smooth grid: 46027 G-vectors FFT dimensions: ( 36, 36, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 192, 74) NL pseudopotentials 0.30 Mb ( 96, 204) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1134) G-vector shells 0.00 Mb ( 506) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.87 Mb ( 192, 296) Each subspace H/S matrix 0.04 Mb ( 49, 49) Each matrix 0.46 Mb ( 204, 2, 74) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 61.98628, renormalised to 62.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 9.1 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 = 5.82E-04, avg # of iterations = 1.8 total cpu time spent up to now is 17.9 secs total energy = -576.03712538 Ry Harris-Foulkes estimate = -576.34762112 Ry estimated scf accuracy < 0.39443997 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-04, avg # of iterations = 4.6 total cpu time spent up to now is 27.1 secs total energy = -575.54677265 Ry Harris-Foulkes estimate = -576.74844781 Ry estimated scf accuracy < 4.29413123 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-04, avg # of iterations = 5.2 total cpu time spent up to now is 35.7 secs total energy = -576.26735163 Ry Harris-Foulkes estimate = -576.27984008 Ry estimated scf accuracy < 0.05111621 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-05, avg # of iterations = 2.2 total cpu time spent up to now is 41.7 secs total energy = -576.27002583 Ry Harris-Foulkes estimate = -576.27209312 Ry estimated scf accuracy < 0.00782794 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 5.9 total cpu time spent up to now is 50.0 secs total energy = -576.27117637 Ry Harris-Foulkes estimate = -576.27123834 Ry estimated scf accuracy < 0.00023290 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-07, avg # of iterations = 4.4 total cpu time spent up to now is 57.4 secs total energy = -576.27122662 Ry Harris-Foulkes estimate = -576.27128217 Ry estimated scf accuracy < 0.00011982 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-07, avg # of iterations = 3.0 total cpu time spent up to now is 63.8 secs total energy = -576.27125106 Ry Harris-Foulkes estimate = -576.27125265 Ry estimated scf accuracy < 0.00000492 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-09, avg # of iterations = 3.1 total cpu time spent up to now is 69.9 secs total energy = -576.27125239 Ry Harris-Foulkes estimate = -576.27125243 Ry estimated scf accuracy < 0.00000031 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-10, avg # of iterations = 3.1 total cpu time spent up to now is 78.6 secs total energy = -576.27125249 Ry Harris-Foulkes estimate = -576.27125249 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-11, avg # of iterations = 4.1 total cpu time spent up to now is 86.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5775 PWs) bands (ev): -34.7741 -34.7741 -34.7716 -34.7716 -15.7585 -15.7585 -15.7425 -15.7425 -14.3721 -14.3721 -14.3337 -14.3337 -14.2672 -14.2672 -14.2616 -14.2616 -6.5102 -6.5102 -6.4290 -6.4290 -6.4254 -6.4254 -6.4014 -6.4014 -6.0907 -6.0907 -5.9642 -5.9642 -5.9025 -5.9025 -5.8450 -5.8450 -5.8298 -5.8298 -5.8106 -5.8106 -5.5693 -5.5693 -5.3347 -5.3347 -0.9218 -0.9218 3.5187 3.5187 3.5544 3.5544 5.2178 5.2178 5.2594 5.2594 5.8260 5.8260 5.9716 5.9716 6.5410 6.5410 7.9725 7.9725 8.1278 8.1278 8.2576 8.2576 9.4650 9.4650 9.5387 9.5387 9.8461 9.8461 9.8846 9.8846 10.0645 10.0645 10.7097 10.7099 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 0.9989 0.9989 0.0634 0.0634 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 0.1218 ( 5758 PWs) bands (ev): -34.7741 -34.7741 -34.7716 -34.7716 -15.7585 -15.7585 -15.7425 -15.7425 -14.3720 -14.3720 -14.3337 -14.3337 -14.2672 -14.2672 -14.2616 -14.2616 -6.5102 -6.5102 -6.4290 -6.4290 -6.4254 -6.4254 -6.4014 -6.4014 -6.0906 -6.0906 -5.9642 -5.9642 -5.9025 -5.9025 -5.8450 -5.8450 -5.8298 -5.8298 -5.8106 -5.8106 -5.5631 -5.5631 -5.3420 -5.3420 -0.9116 -0.9116 3.0247 3.0247 4.2848 4.2848 5.1353 5.1353 5.3785 5.3785 5.8498 5.8498 5.9436 5.9436 6.0147 6.0147 7.9880 7.9880 8.1478 8.1478 8.5433 8.5433 9.4353 9.4353 9.5146 9.5146 9.8386 9.8386 9.8613 9.8613 10.0679 10.0680 10.6150 10.6150 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 0.9954 0.9954 0.0000 0.0000 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 0.1925-0.0000 ( 5781 PWs) bands (ev): -34.7725 -34.7725 -34.7701 -34.7701 -15.7654 -15.7654 -15.7503 -15.7503 -14.3744 -14.3744 -14.3375 -14.3375 -14.2858 -14.2858 -14.2799 -14.2799 -6.5140 -6.5140 -6.4592 -6.4592 -6.4065 -6.4065 -6.3955 -6.3955 -6.0756 -6.0756 -5.9681 -5.9681 -5.9220 -5.9220 -5.8439 -5.8439 -5.8161 -5.8161 -5.7936 -5.7936 -5.4671 -5.4671 -5.2563 -5.2563 -0.6415 -0.6415 3.5861 3.5861 3.7564 3.7564 4.7608 4.7608 4.9153 4.9153 5.4966 5.4966 5.6542 5.6542 5.8958 5.8958 6.8958 6.8958 7.5170 7.5170 8.1425 8.1425 9.2153 9.2153 9.7066 9.7066 9.9533 9.9533 10.1184 10.1184 10.5180 10.5180 10.6962 10.6962 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 0.9969 0.9969 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 0.1925 0.1218 ( 5768 PWs) bands (ev): -34.7725 -34.7725 -34.7701 -34.7701 -15.7654 -15.7654 -15.7503 -15.7503 -14.3743 -14.3743 -14.3375 -14.3375 -14.2858 -14.2858 -14.2799 -14.2799 -6.5139 -6.5139 -6.4592 -6.4592 -6.4065 -6.4065 -6.3954 -6.3954 -6.0756 -6.0756 -5.9681 -5.9681 -5.9220 -5.9220 -5.8440 -5.8440 -5.8160 -5.8160 -5.7936 -5.7936 -5.4621 -5.4621 -5.2618 -5.2618 -0.6349 -0.6349 3.2639 3.2639 4.1914 4.1914 4.7154 4.7154 4.9834 4.9834 5.5108 5.5108 5.5995 5.5995 5.8818 5.8818 6.6804 6.6804 7.5114 7.5114 8.2136 8.2136 9.2224 9.2224 9.7939 9.7939 9.9504 9.9504 10.1300 10.1300 10.5104 10.5104 10.7509 10.7509 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 0.6323 0.6323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 5728 PWs) bands (ev): -34.7694 -34.7694 -34.7671 -34.7671 -15.7794 -15.7794 -15.7669 -15.7669 -14.3833 -14.3833 -14.3565 -14.3565 -14.3119 -14.3119 -14.3087 -14.3087 -6.5155 -6.5155 -6.4835 -6.4835 -6.4093 -6.4093 -6.3855 -6.3855 -6.0512 -6.0512 -5.9829 -5.9829 -5.9248 -5.9248 -5.8288 -5.8288 -5.8059 -5.8059 -5.7737 -5.7737 -5.2453 -5.2453 -5.1040 -5.1040 0.1700 0.1700 3.3604 3.3604 3.5644 3.5644 3.8049 3.8049 4.4220 4.4220 4.7220 4.7220 5.2204 5.2204 5.4505 5.4505 6.4674 6.4674 6.9250 6.9250 7.6802 7.6802 8.4861 8.4861 10.4402 10.4402 10.4770 10.4770 10.5142 10.5142 10.9212 10.9212 10.9932 10.9932 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 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 0.1218 ( 5733 PWs) bands (ev): -34.7694 -34.7694 -34.7671 -34.7671 -15.7794 -15.7794 -15.7669 -15.7669 -14.3833 -14.3833 -14.3565 -14.3565 -14.3119 -14.3119 -14.3087 -14.3087 -6.5155 -6.5155 -6.4835 -6.4835 -6.4093 -6.4093 -6.3855 -6.3855 -6.0512 -6.0512 -5.9830 -5.9830 -5.9249 -5.9249 -5.8288 -5.8288 -5.8059 -5.8059 -5.7737 -5.7737 -5.2429 -5.2429 -5.1065 -5.1065 0.1713 0.1713 3.4112 3.4112 3.4962 3.4962 3.8230 3.8230 4.2795 4.2795 4.9067 4.9067 5.2018 5.2018 5.5101 5.5101 6.3778 6.3778 6.9211 6.9211 7.6305 7.6305 8.5120 8.5120 10.4072 10.4072 10.5522 10.5522 10.6488 10.6488 10.9027 10.9027 10.9722 10.9722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5742 PWs) bands (ev): -34.7679 -34.7679 -34.7656 -34.7656 -15.7866 -15.7866 -15.7757 -15.7757 -14.3909 -14.3909 -14.3729 -14.3729 -14.3220 -14.3220 -14.3145 -14.3145 -6.5124 -6.5124 -6.4936 -6.4936 -6.4139 -6.4139 -6.3837 -6.3837 -6.0450 -6.0450 -5.9871 -5.9871 -5.9155 -5.9155 -5.8284 -5.8284 -5.7847 -5.7847 -5.7795 -5.7795 -5.1141 -5.1141 -5.0399 -5.0399 1.0710 1.0710 2.2643 2.2643 3.2482 3.2482 3.2960 3.2960 4.3932 4.3932 4.8248 4.8248 5.0951 5.0951 5.4399 5.4399 6.6296 6.6296 6.7069 6.7069 7.2680 7.2680 8.2186 8.2186 10.3689 10.3689 10.6271 10.6271 10.9357 10.9357 11.4944 11.4944 11.6135 11.6135 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 0.5436 0.5436 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1218 ( 5746 PWs) bands (ev): -34.7679 -34.7679 -34.7656 -34.7656 -15.7866 -15.7866 -15.7757 -15.7757 -14.3910 -14.3910 -14.3729 -14.3729 -14.3220 -14.3220 -14.3145 -14.3145 -6.5125 -6.5125 -6.4935 -6.4935 -6.4139 -6.4139 -6.3837 -6.3837 -6.0450 -6.0450 -5.9871 -5.9871 -5.9155 -5.9155 -5.8284 -5.8284 -5.7846 -5.7846 -5.7796 -5.7796 -5.1149 -5.1149 -5.0391 -5.0391 1.0710 1.0710 2.2416 2.2416 3.1605 3.1605 3.4822 3.4822 4.4281 4.4281 4.6809 4.6809 5.1260 5.1260 5.3507 5.3507 6.6302 6.6302 6.7230 6.7230 7.3931 7.3931 8.2159 8.2159 10.5473 10.5473 10.7092 10.7092 10.8470 10.8470 11.4943 11.4943 11.6193 11.6193 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 0.5919 0.5919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 5741 PWs) bands (ev): -34.7702 -34.7702 -34.7678 -34.7678 -15.7758 -15.7758 -15.7625 -15.7625 -14.3788 -14.3788 -14.3470 -14.3470 -14.3099 -14.3099 -14.3047 -14.3047 -6.5207 -6.5207 -6.4742 -6.4742 -6.4087 -6.4087 -6.3840 -6.3840 -6.0548 -6.0548 -5.9846 -5.9846 -5.9241 -5.9241 -5.8382 -5.8382 -5.8111 -5.8111 -5.7695 -5.7695 -5.3044 -5.3044 -5.1405 -5.1405 -0.0926 -0.0926 3.5791 3.5791 3.7848 3.7848 4.2559 4.2559 4.5498 4.5498 4.6880 4.6880 5.1922 5.1922 5.3305 5.3305 6.4823 6.4823 6.6072 6.6072 7.9355 7.9355 9.2273 9.2273 9.7900 9.7900 10.2392 10.2392 10.8048 10.8048 10.9215 10.9215 10.9827 10.9827 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 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 = 0.1667 0.2887 0.1218 ( 5750 PWs) bands (ev): -34.7702 -34.7702 -34.7678 -34.7678 -15.7758 -15.7758 -15.7625 -15.7625 -14.3788 -14.3788 -14.3470 -14.3470 -14.3099 -14.3099 -14.3047 -14.3047 -6.5207 -6.5207 -6.4742 -6.4742 -6.4087 -6.4087 -6.3841 -6.3841 -6.0548 -6.0548 -5.9846 -5.9846 -5.9241 -5.9241 -5.8383 -5.8383 -5.8111 -5.8111 -5.7695 -5.7695 -5.3017 -5.3017 -5.1432 -5.1432 -0.0907 -0.0907 3.5513 3.5513 3.8061 3.8061 4.2220 4.2220 4.4743 4.4743 4.8302 4.8302 5.1743 5.1743 5.3718 5.3718 6.4849 6.4849 6.5367 6.5367 7.9322 7.9322 9.3550 9.3550 9.7513 9.7513 10.0748 10.0748 10.6913 10.6913 10.9852 10.9852 11.1397 11.1397 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 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 = 0.1667 0.4811-0.0000 ( 5742 PWs) bands (ev): -34.7679 -34.7679 -34.7656 -34.7656 -15.7865 -15.7865 -15.7750 -15.7750 -14.3843 -14.3843 -14.3635 -14.3635 -14.3302 -14.3302 -14.3238 -14.3238 -6.5327 -6.5327 -6.4745 -6.4745 -6.4156 -6.4156 -6.3760 -6.3760 -6.0412 -6.0412 -5.9936 -5.9936 -5.9198 -5.9198 -5.8288 -5.8288 -5.8174 -5.8174 -5.7444 -5.7444 -5.1179 -5.1179 -5.0367 -5.0367 0.9129 0.9129 2.7574 2.7574 3.3758 3.3758 3.4481 3.4481 4.3632 4.3632 4.6193 4.6193 4.8537 4.8537 5.1060 5.1060 5.7902 5.7902 6.7665 6.7665 7.4554 7.4554 9.1625 9.1625 10.4082 10.4082 10.7126 10.7126 10.8278 10.8278 11.2872 11.2872 11.5152 11.5152 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 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 = 0.1667 0.4811 0.1218 ( 5747 PWs) bands (ev): -34.7679 -34.7679 -34.7656 -34.7656 -15.7865 -15.7865 -15.7750 -15.7750 -14.3843 -14.3843 -14.3635 -14.3635 -14.3302 -14.3302 -14.3238 -14.3238 -6.5327 -6.5327 -6.4745 -6.4745 -6.4156 -6.4156 -6.3760 -6.3760 -6.0412 -6.0412 -5.9937 -5.9937 -5.9198 -5.9198 -5.8288 -5.8288 -5.8174 -5.8174 -5.7444 -5.7444 -5.1171 -5.1171 -5.0375 -5.0375 0.9131 0.9131 2.7464 2.7464 3.3533 3.3533 3.5123 3.5123 4.3256 4.3256 4.6060 4.6060 4.8457 4.8457 5.1184 5.1184 5.7928 5.7928 6.7792 6.7792 7.4851 7.4851 9.1494 9.1494 10.2986 10.2986 10.6411 10.6411 10.9823 10.9823 11.3240 11.3240 11.5560 11.5560 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 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 ( 5724 PWs) bands (ev): -34.7671 -34.7671 -34.7648 -34.7648 -15.7901 -15.7901 -15.7786 -15.7786 -14.3774 -14.3774 -14.3576 -14.3576 -14.3442 -14.3442 -14.3439 -14.3439 -6.5464 -6.5464 -6.4639 -6.4639 -6.4198 -6.4198 -6.3680 -6.3680 -6.0368 -6.0368 -5.9965 -5.9965 -5.9230 -5.9230 -5.8296 -5.8296 -5.8284 -5.8284 -5.7228 -5.7228 -5.0319 -5.0319 -5.0236 -5.0236 1.9106 1.9106 1.9183 1.9183 3.4675 3.4675 3.4723 3.4723 4.0129 4.0129 4.2587 4.2587 4.8113 4.8113 4.8498 4.8498 5.2187 5.2187 7.1646 7.1646 7.1799 7.1799 10.2536 10.2536 10.3437 10.3437 10.4591 10.4591 10.9120 10.9120 11.1017 11.1017 11.1511 11.1511 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 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 0.1218 ( 5751 PWs) bands (ev): -34.7671 -34.7671 -34.7648 -34.7648 -15.7901 -15.7901 -15.7786 -15.7786 -14.3774 -14.3774 -14.3576 -14.3576 -14.3442 -14.3442 -14.3439 -14.3439 -6.5464 -6.5464 -6.4640 -6.4640 -6.4199 -6.4199 -6.3681 -6.3681 -6.0369 -6.0369 -5.9965 -5.9965 -5.9230 -5.9230 -5.8297 -5.8297 -5.8284 -5.8284 -5.7228 -5.7228 -5.0319 -5.0319 -5.0236 -5.0236 1.9108 1.9108 1.9188 1.9188 3.4661 3.4661 3.5044 3.5044 4.0284 4.0284 4.1630 4.1630 4.8090 4.8090 4.8246 4.8246 5.3021 5.3021 7.1928 7.1928 7.2009 7.2009 10.0931 10.0931 10.1693 10.1693 10.4718 10.4718 10.8065 10.8065 11.3557 11.3557 11.4234 11.4234 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 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 0.1925-0.1218 ( 5768 PWs) bands (ev): -34.7725 -34.7725 -34.7701 -34.7701 -15.7654 -15.7654 -15.7503 -15.7503 -14.3743 -14.3743 -14.3375 -14.3375 -14.2858 -14.2858 -14.2799 -14.2799 -6.5139 -6.5139 -6.4592 -6.4592 -6.4065 -6.4065 -6.3954 -6.3954 -6.0756 -6.0756 -5.9681 -5.9681 -5.9219 -5.9219 -5.8439 -5.8439 -5.8161 -5.8161 -5.7936 -5.7936 -5.4626 -5.4626 -5.2613 -5.2613 -0.6356 -0.6356 3.2833 3.2833 4.1876 4.1876 4.6712 4.6712 4.9570 4.9570 5.4961 5.4961 5.6190 5.6190 5.9788 5.9788 6.6577 6.6577 7.5022 7.5022 8.1341 8.1341 9.2024 9.2024 9.9917 9.9917 10.0821 10.0821 10.1672 10.1672 10.4115 10.4115 10.6985 10.6985 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 0.9983 0.9983 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 0.3849-0.1218 ( 5733 PWs) bands (ev): -34.7694 -34.7694 -34.7671 -34.7671 -15.7794 -15.7794 -15.7669 -15.7669 -14.3833 -14.3833 -14.3565 -14.3565 -14.3119 -14.3119 -14.3087 -14.3087 -6.5155 -6.5155 -6.4835 -6.4835 -6.4093 -6.4093 -6.3855 -6.3855 -6.0512 -6.0512 -5.9830 -5.9830 -5.9248 -5.9248 -5.8288 -5.8288 -5.8059 -5.8059 -5.7737 -5.7737 -5.2444 -5.2444 -5.1049 -5.1049 0.1690 0.1690 3.3599 3.3599 3.5442 3.5442 3.9350 3.9350 4.2691 4.2691 4.7379 4.7379 5.2455 5.2455 5.4144 5.4144 6.5089 6.5089 6.9347 6.9347 7.6794 7.6794 8.4839 8.4839 10.4208 10.4208 10.5190 10.5190 10.7485 10.7485 10.8982 10.8982 10.9478 10.9478 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 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 =-0.1667 0.4811-0.1218 ( 5747 PWs) bands (ev): -34.7679 -34.7679 -34.7656 -34.7656 -15.7865 -15.7865 -15.7750 -15.7750 -14.3843 -14.3843 -14.3635 -14.3635 -14.3302 -14.3302 -14.3238 -14.3238 -6.5327 -6.5327 -6.4745 -6.4745 -6.4156 -6.4156 -6.3760 -6.3760 -6.0412 -6.0412 -5.9936 -5.9936 -5.9198 -5.9198 -5.8288 -5.8288 -5.8174 -5.8174 -5.7444 -5.7444 -5.1179 -5.1179 -5.0367 -5.0367 0.9122 0.9122 2.7444 2.7444 3.3527 3.3527 3.5228 3.5228 4.3483 4.3483 4.5748 4.5748 4.8697 4.8697 5.0927 5.0927 5.7663 5.7663 6.8045 6.8045 7.5085 7.5085 9.0828 9.0828 10.4124 10.4124 10.7112 10.7112 10.9109 10.9109 11.3428 11.3428 11.5395 11.5395 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 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 8.2209 ev ! total energy = -576.27125250 Ry Harris-Foulkes estimate = -576.27125249 Ry estimated scf accuracy < 7.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -582.21156548 Ry hartree contribution = 330.96161627 Ry xc contribution = -154.57570343 Ry ewald contribution = -170.44540400 Ry smearing contrib. (-TS) = -0.00019586 Ry convergence has been achieved in 10 iterations Writing output data file YGaI.save init_run : 6.59s CPU 3.50s WALL ( 1 calls) electrons : 140.92s CPU 79.38s WALL ( 1 calls) Called by init_run: wfcinit : 5.47s CPU 2.84s WALL ( 1 calls) potinit : 0.16s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 115.72s CPU 66.19s WALL ( 11 calls) sum_band : 21.13s CPU 11.08s WALL ( 11 calls) v_of_rho : 0.24s CPU 0.13s WALL ( 11 calls) v_h : 0.06s CPU 0.03s WALL ( 11 calls) v_xc : 0.18s CPU 0.10s WALL ( 11 calls) newd : 3.72s CPU 1.93s WALL ( 11 calls) mix_rho : 0.19s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.09s WALL ( 391 calls) cegterg : 113.45s CPU 65.01s WALL ( 187 calls) Called by sum_band: sum_band:bec : 4.15s CPU 2.10s WALL ( 187 calls) addusdens : 1.35s CPU 0.77s WALL ( 11 calls) Called by *egterg: h_psi : 69.68s CPU 37.70s WALL ( 871 calls) s_psi : 3.75s CPU 1.97s WALL ( 871 calls) g_psi : 0.04s CPU 0.03s WALL ( 667 calls) cdiaghg : 36.22s CPU 22.83s WALL ( 837 calls) cegterg:over : 3.65s CPU 2.12s WALL ( 667 calls) cegterg:upda : 2.13s CPU 1.19s WALL ( 667 calls) cegterg:last : 0.46s CPU 0.39s WALL ( 187 calls) cdiaghg:chol : 1.40s CPU 0.84s WALL ( 837 calls) cdiaghg:inve : 0.89s CPU 0.57s WALL ( 837 calls) cdiaghg:para : 2.15s CPU 1.39s WALL ( 1674 calls) Called by h_psi: h_psi:vloc : 61.13s CPU 33.13s WALL ( 871 calls) h_psi:vnl : 8.46s CPU 4.54s WALL ( 871 calls) add_vuspsi : 5.19s CPU 2.74s WALL ( 871 calls) General routines calbec : 4.55s CPU 2.47s WALL ( 1058 calls) fft : 1.13s CPU 0.60s WALL ( 335 calls) ffts : 0.15s CPU 0.09s WALL ( 88 calls) fftw : 72.66s CPU 39.21s WALL ( 176236 calls) interpolate : 0.28s CPU 0.15s WALL ( 88 calls) Parallel routines fft_scatter : 56.30s CPU 30.41s WALL ( 176659 calls) PWSCF : 2m33.74s CPU 1m30.50s WALL This run was terminated on: 8: 1:58 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=