Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:13:55 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 48 29 8 3692 1755 254 Max 49 30 9 3702 1775 261 Sum 3463 2107 583 266221 127069 18425 bravais-lattice index = 14 lattice parameter (alat) = 11.4083 a.u. unit-cell volume = 2077.1276 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 11.408276 celldm(2)= 1.000000 celldm(3)= 1.615372 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 1.615372 ) 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 0.619053 ) PseudoPot. # 1 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 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 Mg 10.00 24.30500 Mg( 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 ) ( 0.8076859 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8076859 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0.8076859 ) 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 ) ( 0.8076859 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8076859 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8076859 ) isym = 11 180 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 = 12 180 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 ) 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 ) ( 0.8076859 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8076859 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0.8076859 ) 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 ) ( 0.8076859 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8076859 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8076859 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 14 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 0.2063508), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2063508), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2063508), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2063508), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2063508), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2063508), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2063508), wk = 0.0370370 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 = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 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 = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 266221 G-vectors FFT dimensions: ( 72, 72, 120) Smooth grid: 127069 G-vectors FFT dimensions: ( 60, 60, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.02 Mb ( 450, 148) NL pseudopotentials 0.85 Mb ( 225, 248) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3702) G-vector shells 0.01 Mb ( 1772) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.06 Mb ( 450, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 1.12 Mb ( 248, 2, 148) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000015 0.000000 Initial potential from superposition of free atoms starting charge 123.97634, renormalised to 124.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 54.7 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 17.5 secs total energy = -1341.41106640 Ry Harris-Foulkes estimate = -1346.01157963 Ry estimated scf accuracy < 5.81573088 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-03, avg # of iterations = 4.8 total cpu time spent up to now is 31.5 secs total energy = -1342.69901921 Ry Harris-Foulkes estimate = -1350.68546344 Ry estimated scf accuracy < 21.41359877 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-03, avg # of iterations = 3.9 total cpu time spent up to now is 44.0 secs total energy = -1345.09746542 Ry Harris-Foulkes estimate = -1345.24141339 Ry estimated scf accuracy < 0.52072365 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-04, avg # of iterations = 3.1 total cpu time spent up to now is 54.1 secs total energy = -1345.10974592 Ry Harris-Foulkes estimate = -1345.13965477 Ry estimated scf accuracy < 0.09797130 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.90E-05, avg # of iterations = 4.2 total cpu time spent up to now is 65.9 secs total energy = -1345.12449925 Ry Harris-Foulkes estimate = -1345.12458995 Ry estimated scf accuracy < 0.00230714 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-06, avg # of iterations = 5.6 total cpu time spent up to now is 80.4 secs total energy = -1345.12442319 Ry Harris-Foulkes estimate = -1345.12547598 Ry estimated scf accuracy < 0.00371696 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-06, avg # of iterations = 2.7 total cpu time spent up to now is 90.1 secs total energy = -1345.12472366 Ry Harris-Foulkes estimate = -1345.12479555 Ry estimated scf accuracy < 0.00021533 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-07, avg # of iterations = 3.0 total cpu time spent up to now is 100.7 secs total energy = -1345.12476515 Ry Harris-Foulkes estimate = -1345.12476593 Ry estimated scf accuracy < 0.00000170 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 4.1 total cpu time spent up to now is 115.7 secs total energy = -1345.12476647 Ry Harris-Foulkes estimate = -1345.12476661 Ry estimated scf accuracy < 0.00000037 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-10, avg # of iterations = 2.4 total cpu time spent up to now is 125.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15825 PWs) bands (ev): -69.6464 -69.6464 -69.6463 -69.6463 -69.6413 -69.6413 -69.6413 -69.6413 -69.6413 -69.6413 -69.6413 -69.6413 -68.8833 -68.8833 -68.8833 -68.8833 -37.1192 -37.1192 -37.1185 -37.1185 -36.6930 -36.6930 -36.6930 -36.6930 -36.6467 -36.6467 -36.6466 -36.6466 -36.4751 -36.4751 -36.4751 -36.4751 -36.4664 -36.4664 -36.4662 -36.4662 -36.3823 -36.3823 -36.3821 -36.3821 -36.2165 -36.2165 -36.2165 -36.2165 -36.1927 -36.1927 -36.1927 -36.1927 -36.1918 -36.1918 -36.1917 -36.1917 -35.8229 -35.8229 -35.8225 -35.8225 -35.5843 -35.5843 -35.5841 -35.5841 -35.5400 -35.5400 -35.5378 -35.5378 -35.5293 -35.5293 -35.5291 -35.5291 -35.2189 -35.2189 -35.2163 -35.2163 -17.8988 -17.8988 -17.8830 -17.8830 -16.9594 -16.9594 -16.9441 -16.9441 -15.9919 -15.9919 -15.9734 -15.9734 -15.8778 -15.8778 -15.8599 -15.8599 -15.2795 -15.2795 -15.2591 -15.2591 -14.3913 -14.3913 -14.3665 -14.3665 1.0224 1.0224 2.1719 2.1719 3.0884 3.0884 4.8164 4.8164 4.8265 4.8265 5.4626 5.4626 5.5363 5.5363 5.7072 5.7072 5.7140 5.7140 5.7310 5.7310 5.8174 5.8174 6.2032 6.2032 6.2996 6.2996 6.5514 6.5514 6.5515 6.5515 6.9338 6.9338 7.6036 7.6036 7.6650 7.6650 7.8196 7.8196 7.8458 7.8458 8.1488 8.1488 8.2719 8.2719 8.3803 8.3803 9.1277 9.1277 9.1480 9.1480 9.1893 9.1893 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 0.9971 0.9971 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2064 ( 15837 PWs) bands (ev): -69.6463 -69.6463 -69.6463 -69.6463 -69.6413 -69.6413 -69.6413 -69.6413 -69.6413 -69.6413 -69.6413 -69.6413 -68.8833 -68.8833 -68.8833 -68.8833 -37.1190 -37.1190 -37.1187 -37.1187 -36.6930 -36.6930 -36.6930 -36.6930 -36.6466 -36.6466 -36.6466 -36.6466 -36.4751 -36.4751 -36.4751 -36.4751 -36.4664 -36.4664 -36.4663 -36.4663 -36.3822 -36.3822 -36.3822 -36.3822 -36.2165 -36.2165 -36.2165 -36.2165 -36.1927 -36.1927 -36.1927 -36.1927 -36.1918 -36.1918 -36.1918 -36.1918 -35.8228 -35.8228 -35.8226 -35.8226 -35.5843 -35.5843 -35.5841 -35.5841 -35.5395 -35.5395 -35.5384 -35.5384 -35.5292 -35.5292 -35.5292 -35.5292 -35.2183 -35.2183 -35.2170 -35.2170 -17.8949 -17.8949 -17.8870 -17.8870 -16.9556 -16.9556 -16.9480 -16.9480 -15.9873 -15.9873 -15.9780 -15.9780 -15.8734 -15.8734 -15.8645 -15.8645 -15.2743 -15.2743 -15.2641 -15.2641 -14.3851 -14.3851 -14.3726 -14.3726 1.1945 1.1945 1.6804 1.6804 3.8561 3.8561 4.9583 4.9583 4.9665 4.9665 5.1433 5.1433 5.3371 5.3371 5.3433 5.3433 5.5679 5.5679 5.6214 5.6214 5.6628 5.6628 5.7527 5.7527 6.5966 6.5966 6.9505 6.9505 6.9534 6.9534 6.9990 6.9990 7.2975 7.2975 7.4796 7.4796 7.4949 7.4949 7.5009 7.5009 8.4576 8.4576 8.5502 8.5502 8.9259 8.9259 8.9936 8.9936 9.2758 9.2758 9.6311 9.6311 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 0.9245 0.9245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15882 PWs) bands (ev): -69.6461 -69.6461 -69.6461 -69.6461 -69.6416 -69.6416 -69.6416 -69.6416 -69.6413 -69.6413 -69.6413 -69.6413 -68.8833 -68.8833 -68.8833 -68.8833 -37.1154 -37.1154 -37.1149 -37.1149 -36.6945 -36.6945 -36.6945 -36.6945 -36.6472 -36.6472 -36.6472 -36.6472 -36.4772 -36.4772 -36.4771 -36.4771 -36.4669 -36.4669 -36.4669 -36.4669 -36.3839 -36.3839 -36.3839 -36.3839 -36.2151 -36.2151 -36.2151 -36.2151 -36.1958 -36.1958 -36.1957 -36.1957 -36.1904 -36.1904 -36.1904 -36.1904 -35.8228 -35.8228 -35.8225 -35.8225 -35.5815 -35.5815 -35.5814 -35.5814 -35.5399 -35.5399 -35.5382 -35.5382 -35.5292 -35.5292 -35.5292 -35.5292 -35.2186 -35.2186 -35.2164 -35.2164 -17.8978 -17.8978 -17.8839 -17.8839 -16.9587 -16.9587 -16.9453 -16.9453 -15.9910 -15.9910 -15.9746 -15.9746 -15.8770 -15.8770 -15.8614 -15.8614 -15.2784 -15.2784 -15.2604 -15.2604 -14.3898 -14.3898 -14.3679 -14.3679 1.1600 1.1600 2.2799 2.2799 3.2086 3.2086 4.4976 4.4976 4.9071 4.9071 5.2044 5.2044 5.4608 5.4608 5.5423 5.5423 5.5962 5.5962 5.6383 5.6383 5.9941 5.9941 6.2108 6.2108 6.3604 6.3604 6.6148 6.6148 6.8145 6.8145 6.9330 6.9330 7.2509 7.2509 7.5203 7.5203 7.7954 7.7954 7.9050 7.9050 7.9192 7.9192 8.2244 8.2244 8.5132 8.5132 8.7807 8.7807 9.0284 9.0284 9.0543 9.0543 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 0.7629 0.7629 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2064 ( 15862 PWs) bands (ev): -69.6461 -69.6461 -69.6461 -69.6461 -69.6416 -69.6416 -69.6416 -69.6416 -69.6413 -69.6413 -69.6413 -69.6413 -68.8833 -68.8833 -68.8833 -68.8833 -37.1153 -37.1153 -37.1150 -37.1150 -36.6945 -36.6945 -36.6944 -36.6944 -36.6472 -36.6472 -36.6472 -36.6472 -36.4772 -36.4772 -36.4771 -36.4771 -36.4669 -36.4669 -36.4669 -36.4669 -36.3839 -36.3839 -36.3839 -36.3839 -36.2151 -36.2151 -36.2151 -36.2151 -36.1958 -36.1958 -36.1957 -36.1957 -36.1904 -36.1904 -36.1904 -36.1904 -35.8227 -35.8227 -35.8226 -35.8226 -35.5815 -35.5815 -35.5815 -35.5815 -35.5395 -35.5395 -35.5387 -35.5387 -35.5292 -35.5292 -35.5292 -35.5292 -35.2181 -35.2181 -35.2169 -35.2169 -17.8943 -17.8943 -17.8874 -17.8874 -16.9554 -16.9554 -16.9487 -16.9487 -15.9869 -15.9869 -15.9787 -15.9787 -15.8731 -15.8731 -15.8653 -15.8653 -15.2738 -15.2738 -15.2648 -15.2648 -14.3844 -14.3844 -14.3734 -14.3734 1.3289 1.3289 1.8046 1.8046 3.9444 3.9444 4.6485 4.6485 4.9907 4.9907 5.0411 5.0411 5.1360 5.1360 5.3546 5.3546 5.5363 5.5363 5.6089 5.6089 5.6935 5.6935 5.7784 5.7784 6.5397 6.5397 6.8811 6.8811 6.9914 6.9914 7.0458 7.0458 7.4141 7.4141 7.4554 7.4554 7.4900 7.4900 7.5818 7.5818 8.2041 8.2041 8.2797 8.2797 8.5144 8.5144 8.7173 8.7173 9.0731 9.0731 9.6288 9.6288 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 0.9988 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15926 PWs) bands (ev): -69.6453 -69.6453 -69.6453 -69.6453 -69.6423 -69.6423 -69.6423 -69.6423 -69.6413 -69.6413 -69.6413 -69.6413 -68.8833 -68.8833 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7.6161 7.6664 7.6664 8.1135 8.1135 8.2023 8.2023 8.3557 8.3557 8.5826 8.5826 8.6985 8.6985 9.0085 9.0085 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 0.0298 0.0298 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 k = 0.0000 0.3849 0.2064 ( 15899 PWs) bands (ev): -69.6453 -69.6453 -69.6453 -69.6453 -69.6423 -69.6423 -69.6423 -69.6423 -69.6413 -69.6413 -69.6413 -69.6413 -68.8833 -68.8833 -68.8833 -68.8833 -37.1076 -37.1076 -37.1074 -37.1074 -36.6978 -36.6978 -36.6978 -36.6978 -36.6483 -36.6483 -36.6483 -36.6483 -36.4811 -36.4811 -36.4810 -36.4810 -36.4681 -36.4681 -36.4680 -36.4680 -36.3873 -36.3873 -36.3872 -36.3872 -36.2116 -36.2116 -36.2116 -36.2116 -36.1997 -36.1997 -36.1997 -36.1997 -36.1903 -36.1903 -36.1903 -36.1903 -35.8226 -35.8226 -35.8225 -35.8225 -35.5763 -35.5763 -35.5758 -35.5758 -35.5396 -35.5396 -35.5392 -35.5392 -35.5291 -35.5291 -35.5290 -35.5290 -35.2177 -35.2177 -35.2170 -35.2170 -17.8929 -17.8929 -17.8884 -17.8884 -16.9548 -16.9548 -16.9504 -16.9504 -15.9859 -15.9859 -15.9806 -15.9806 -15.8722 -15.8722 -15.8671 -15.8671 -15.2726 -15.2726 -15.2667 -15.2667 -14.3824 -14.3824 -14.3753 -14.3753 1.6674 1.6674 2.1140 2.1140 4.0373 4.0373 4.1574 4.1574 4.4270 4.4270 5.0060 5.0060 5.1952 5.1952 5.3577 5.3577 5.5148 5.5148 5.6880 5.6880 5.8230 5.8230 5.9997 5.9997 6.2211 6.2211 6.3696 6.3696 6.9424 6.9424 6.9592 6.9592 7.1122 7.1122 7.2012 7.2012 7.5546 7.5546 7.8246 7.8246 8.0568 8.0568 8.3337 8.3337 8.4427 8.4427 8.5749 8.5749 8.9954 8.9954 9.2492 9.2492 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15890 PWs) bands (ev): -69.6448 -69.6448 -69.6448 -69.6448 -69.6429 -69.6429 -69.6429 -69.6429 -69.6413 -69.6413 -69.6413 -69.6413 -68.8833 -68.8833 -68.8833 -68.8833 -37.1037 -37.1037 -37.1034 -37.1034 -36.6998 -36.6998 -36.6996 -36.6996 -36.6489 -36.6489 -36.6488 -36.6488 -36.4831 -36.4831 -36.4828 -36.4828 -36.4688 -36.4688 -36.4685 -36.4685 -36.3890 -36.3890 -36.3886 -36.3886 -36.2089 -36.2089 -36.2089 -36.2089 -36.2024 -36.2024 -36.2022 -36.2022 -36.1907 -36.1907 -36.1906 -36.1906 -35.8225 -35.8225 -35.8225 -35.8225 -35.5742 -35.5742 -35.5725 -35.5725 -35.5400 -35.5400 -35.5392 -35.5392 -35.5292 -35.5292 -35.5287 -35.5287 -35.2177 -35.2177 -35.2168 -35.2168 -17.8932 -17.8932 -17.8879 -17.8879 -16.9553 -16.9553 -16.9504 -16.9504 -15.9862 -15.9862 -15.9801 -15.9801 -15.8731 -15.8731 -15.8673 -15.8673 -15.2732 -15.2732 -15.2665 -15.2665 -14.3829 -14.3829 -14.3747 -14.3747 1.7544 1.7544 2.7055 2.7055 3.5660 3.5660 3.7250 3.7250 4.3819 4.3819 5.2118 5.2118 5.3206 5.3206 5.3535 5.3535 5.3976 5.3976 5.4661 5.4661 5.6435 5.6435 5.8815 5.8815 6.6799 6.6799 6.7136 6.7136 6.7392 6.7392 6.8491 6.8491 7.0027 7.0027 7.3606 7.3606 7.5483 7.5483 7.6666 7.6666 8.1823 8.1823 8.2397 8.2397 8.3257 8.3257 8.5259 8.5259 8.5809 8.5809 8.9211 8.9211 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 0.0261 0.0261 0.0023 0.0023 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2064 ( 15912 PWs) bands (ev): -69.6448 -69.6448 -69.6448 -69.6448 -69.6429 -69.6429 -69.6429 -69.6429 -69.6413 -69.6413 -69.6413 -69.6413 -68.8833 -68.8833 -68.8833 -68.8833 -37.1036 -37.1036 -37.1035 -37.1035 -36.6997 -36.6997 -36.6996 -36.6996 -36.6489 -36.6489 -36.6488 -36.6488 -36.4830 -36.4830 -36.4829 -36.4829 -36.4688 -36.4688 -36.4686 -36.4686 -36.3889 -36.3889 -36.3887 -36.3887 -36.2089 -36.2089 -36.2089 -36.2089 -36.2023 -36.2023 -36.2022 -36.2022 -36.1907 -36.1907 -36.1906 -36.1906 -35.8225 -35.8225 -35.8225 -35.8225 -35.5738 -35.5738 -35.5729 -35.5729 -35.5398 -35.5398 -35.5394 -35.5394 -35.5291 -35.5291 -35.5289 -35.5289 -35.2175 -35.2175 -35.2170 -35.2170 -17.8919 -17.8919 -17.8892 -17.8892 -16.9541 -16.9541 -16.9516 -16.9516 -15.9849 -15.9849 -15.9819 -15.9819 -15.8714 -15.8714 -15.8685 -15.8685 -15.2715 -15.2715 -15.2681 -15.2681 -14.3809 -14.3809 -14.3768 -14.3768 1.9053 1.9053 2.3238 2.3238 3.7025 3.7025 4.1044 4.1044 4.2935 4.2935 4.9364 4.9364 5.2625 5.2625 5.3537 5.3537 5.5263 5.5263 5.6660 5.6660 5.7957 5.7957 6.1197 6.1197 6.2301 6.2301 6.4773 6.4773 6.6527 6.6527 6.7630 6.7630 6.9504 6.9504 6.9836 6.9836 7.5663 7.5663 7.7290 7.7290 8.1303 8.1303 8.3455 8.3455 8.4158 8.4158 8.7032 8.7032 8.9722 8.9722 9.1456 9.1456 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 0.1656 0.1656 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 k = 0.1667 0.2887-0.0000 ( 15916 PWs) bands (ev): -69.6456 -69.6456 -69.6455 -69.6455 -69.6421 -69.6421 -69.6421 -69.6421 -69.6413 -69.6413 -69.6413 -69.6413 -68.8833 -68.8833 -68.8833 -68.8833 -37.1099 -37.1099 -37.1090 -37.1090 -36.6982 -36.6982 -36.6955 -36.6955 -36.6516 -36.6516 -36.6446 -36.6446 -36.4825 -36.4825 -36.4778 -36.4778 -36.4682 -36.4682 -36.4673 -36.4673 -36.3874 -36.3874 -36.3855 -36.3855 -36.2129 -36.2129 -36.2123 -36.2123 -36.1992 -36.1992 -36.1976 -36.1976 -36.1926 -36.1926 -36.1885 -36.1885 -35.8227 -35.8227 -35.8225 -35.8225 -35.5778 -35.5778 -35.5771 -35.5771 -35.5398 -35.5398 -35.5389 -35.5389 -35.5292 -35.5292 -35.5290 -35.5290 -35.2182 -35.2182 -35.2165 -35.2165 -17.8960 -17.8960 -17.8855 -17.8855 -16.9575 -16.9575 -16.9474 -16.9474 -15.9891 -15.9891 -15.9768 -15.9768 -15.8756 -15.8756 -15.8638 -15.8638 -15.2764 -15.2764 -15.2629 -15.2629 -14.3871 -14.3871 -14.3705 -14.3705 1.4057 1.4057 2.4713 2.4713 3.4231 3.4231 4.0974 4.0974 4.8212 4.8212 5.0442 5.0442 5.1153 5.1153 5.4151 5.4151 5.6328 5.6328 5.7851 5.7851 5.8947 5.8947 6.1813 6.1813 6.2730 6.2730 6.3628 6.3628 6.7909 6.7909 7.0587 7.0587 7.4022 7.4022 7.4122 7.4122 7.7580 7.7580 7.7823 7.7823 8.0550 8.0550 8.2352 8.2352 8.2924 8.2924 8.3376 8.3376 8.7622 8.7622 9.2590 9.2590 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2064 ( 15889 PWs) bands (ev): -69.6455 -69.6455 -69.6455 -69.6455 -69.6421 -69.6421 -69.6421 -69.6421 -69.6413 -69.6413 -69.6413 -69.6413 -68.8833 -68.8833 -68.8833 -68.8833 -37.1098 -37.1098 -37.1090 -37.1090 -36.6982 -36.6982 -36.6955 -36.6955 -36.6516 -36.6516 -36.6446 -36.6446 -36.4825 -36.4825 -36.4777 -36.4777 -36.4682 -36.4682 -36.4673 -36.4673 -36.3874 -36.3874 -36.3855 -36.3855 -36.2129 -36.2129 -36.2123 -36.2123 -36.1992 -36.1992 -36.1976 -36.1976 -36.1926 -36.1926 -36.1885 -36.1885 -35.8226 -35.8226 -35.8226 -35.8226 -35.5777 -35.5777 -35.5771 -35.5771 -35.5395 -35.5395 -35.5391 -35.5391 -35.5292 -35.5292 -35.5290 -35.5290 -35.2178 -35.2178 -35.2170 -35.2170 -17.8933 -17.8933 -17.8881 -17.8881 -16.9550 -16.9550 -16.9499 -16.9499 -15.9862 -15.9862 -15.9800 -15.9800 -15.8725 -15.8725 -15.8666 -15.8666 -15.2729 -15.2729 -15.2662 -15.2662 -14.3830 -14.3830 -14.3747 -14.3747 1.5685 1.5685 2.0254 2.0254 4.0983 4.0983 4.2537 4.2537 4.6370 4.6370 4.9443 4.9443 5.1271 5.1271 5.3687 5.3687 5.4325 5.4325 5.5199 5.5199 5.8024 5.8024 6.0809 6.0809 6.3271 6.3271 6.5802 6.5802 6.6820 6.6820 7.0711 7.0711 7.2638 7.2638 7.4305 7.4305 7.6712 7.6712 7.7979 7.7979 7.9885 7.9885 8.4124 8.4124 8.4730 8.4730 8.5623 8.5623 8.7060 8.7060 9.4400 9.4400 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 0.9761 0.9761 0.0224 0.0224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15890 PWs) bands (ev): -69.6448 -69.6448 -69.6448 -69.6448 -69.6429 -69.6429 -69.6429 -69.6429 -69.6413 -69.6413 -69.6413 -69.6413 -68.8833 -68.8833 -68.8833 -68.8833 -37.1043 -37.1043 -37.1027 -37.1027 -36.7019 -36.7019 -36.6968 -36.6968 -36.6560 -36.6560 -36.6422 -36.6422 -36.4880 -36.4880 -36.4777 -36.4777 -36.4699 -36.4699 -36.4675 -36.4675 -36.3907 -36.3907 -36.3871 -36.3871 -36.2102 -36.2102 -36.2078 -36.2078 -36.2019 -36.2019 -36.2008 -36.2008 -36.1951 -36.1951 -36.1877 -36.1877 -35.8225 -35.8225 -35.8225 -35.8225 -35.5741 -35.5741 -35.5726 -35.5726 -35.5399 -35.5399 -35.5393 -35.5393 -35.5292 -35.5292 -35.5288 -35.5288 -35.2177 -35.2177 -35.2168 -35.2168 -17.8932 -17.8932 -17.8879 -17.8879 -16.9553 -16.9553 -16.9503 -16.9503 -15.9862 -15.9862 -15.9801 -15.9801 -15.8731 -15.8731 -15.8672 -15.8672 -15.2732 -15.2732 -15.2665 -15.2665 -14.3829 -14.3829 -14.3747 -14.3747 1.7352 1.7352 2.7216 2.7216 3.7091 3.7091 3.7189 3.7189 4.4669 4.4669 4.7911 4.7911 4.9595 4.9595 5.3122 5.3122 5.5165 5.5165 5.6009 5.6009 5.9184 5.9184 6.2126 6.2126 6.3358 6.3358 6.5562 6.5562 6.6837 6.6837 6.9804 6.9804 6.9849 6.9849 7.5552 7.5552 7.7029 7.7029 7.7397 7.7397 8.1025 8.1025 8.2249 8.2249 8.2894 8.2894 8.4479 8.4479 8.6261 8.6261 9.1915 9.1915 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 0.9958 0.9958 0.0199 0.0199 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2064 ( 15905 PWs) bands (ev): -69.6448 -69.6448 -69.6448 -69.6448 -69.6429 -69.6429 -69.6429 -69.6429 -69.6413 -69.6413 -69.6413 -69.6413 -68.8833 -68.8833 -68.8833 -68.8833 -37.1043 -37.1043 -37.1027 -37.1027 -36.7019 -36.7019 -36.6968 -36.6968 -36.6560 -36.6560 -36.6422 -36.6422 -36.4881 -36.4881 -36.4777 -36.4777 -36.4699 -36.4699 -36.4675 -36.4675 -36.3907 -36.3907 -36.3872 -36.3872 -36.2102 -36.2102 -36.2078 -36.2078 -36.2019 -36.2019 -36.2008 -36.2008 -36.1951 -36.1951 -36.1877 -36.1877 -35.8225 -35.8225 -35.8225 -35.8225 -35.5740 -35.5740 -35.5728 -35.5728 -35.5398 -35.5398 -35.5394 -35.5394 -35.5292 -35.5292 -35.5288 -35.5288 -35.2175 -35.2175 -35.2170 -35.2170 -17.8919 -17.8919 -17.8892 -17.8892 -16.9542 -16.9542 -16.9516 -16.9516 -15.9850 -15.9850 -15.9818 -15.9818 -15.8714 -15.8714 -15.8684 -15.8684 -15.2715 -15.2715 -15.2681 -15.2681 -14.3809 -14.3809 -14.3768 -14.3768 1.8888 1.8888 2.3181 2.3181 3.8639 3.8639 4.2343 4.2343 4.2982 4.2982 4.8392 4.8392 4.9546 4.9546 5.1260 5.1260 5.4094 5.4094 5.6565 5.6565 5.8931 5.8931 6.2079 6.2079 6.3511 6.3511 6.4705 6.4705 6.5687 6.5687 6.9193 6.9193 7.0066 7.0066 7.3021 7.3021 7.6030 7.6030 7.8691 7.8691 7.9715 7.9715 8.3195 8.3195 8.3786 8.3786 8.7689 8.7689 8.8482 8.8482 9.0094 9.0094 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 0.9896 0.9896 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15912 PWs) bands (ev): -69.6443 -69.6442 -69.6442 -69.6442 -69.6434 -69.6434 -69.6434 -69.6434 -69.6413 -69.6413 -69.6413 -69.6413 -68.8833 -68.8833 -68.8833 -68.8833 -37.1027 -37.1027 -37.1003 -37.1003 -36.7038 -36.7037 -36.6961 -36.6961 -36.6602 -36.6602 -36.6392 -36.6392 -36.4916 -36.4916 -36.4753 -36.4753 -36.4713 -36.4713 -36.4672 -36.4672 -36.3925 -36.3925 -36.3872 -36.3872 -36.2095 -36.2095 -36.2034 -36.2034 -36.2027 -36.2027 -36.2019 -36.2019 -36.1995 -36.1995 -36.1868 -36.1868 -35.8225 -35.8225 -35.8224 -35.8224 -35.5728 -35.5728 -35.5712 -35.5712 -35.5400 -35.5400 -35.5394 -35.5394 -35.5292 -35.5292 -35.5287 -35.5287 -35.2172 -35.2172 -35.2172 -35.2172 -17.8905 -17.8905 -17.8905 -17.8905 -16.9536 -16.9536 -16.9524 -16.9524 -15.9834 -15.9834 -15.9830 -15.9830 -15.8711 -15.8711 -15.8696 -15.8696 -15.2701 -15.2701 -15.2697 -15.2697 -14.3788 -14.3788 -14.3788 -14.3788 1.8603 1.8603 2.8418 2.8418 3.8186 3.8186 3.9608 3.9608 3.9702 3.9702 4.6392 4.6392 4.6972 4.6972 5.2188 5.2188 5.6364 5.6364 5.7626 5.7626 5.7789 5.7789 6.3038 6.3038 6.3229 6.3229 6.5953 6.5953 6.6124 6.6124 6.8259 6.8259 7.0049 7.0049 7.6817 7.6817 7.6849 7.6849 7.8238 7.8238 8.0709 8.0709 8.1164 8.1164 8.2874 8.2874 8.8156 8.8156 8.8376 8.8376 8.9008 8.9008 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 0.9308 0.9308 0.7927 0.7927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2064 ( 15912 PWs) bands (ev): -69.6443 -69.6443 -69.6442 -69.6442 -69.6434 -69.6434 -69.6434 -69.6434 -69.6413 -69.6413 -69.6413 -69.6413 -68.8833 -68.8833 -68.8833 -68.8833 -37.1027 -37.1027 -37.1003 -37.1003 -36.7038 -36.7038 -36.6961 -36.6961 -36.6602 -36.6602 -36.6392 -36.6392 -36.4916 -36.4916 -36.4753 -36.4753 -36.4713 -36.4713 -36.4672 -36.4672 -36.3925 -36.3925 -36.3872 -36.3872 -36.2095 -36.2095 -36.2034 -36.2034 -36.2026 -36.2026 -36.2019 -36.2019 -36.1995 -36.1995 -36.1868 -36.1868 -35.8225 -35.8225 -35.8225 -35.8225 -35.5728 -35.5728 -35.5712 -35.5712 -35.5400 -35.5400 -35.5395 -35.5395 -35.5293 -35.5293 -35.5286 -35.5286 -35.2172 -35.2172 -35.2172 -35.2172 -17.8905 -17.8905 -17.8905 -17.8905 -16.9535 -16.9535 -16.9524 -16.9524 -15.9841 -15.9841 -15.9830 -15.9830 -15.8703 -15.8703 -15.8697 -15.8697 -15.2699 -15.2699 -15.2698 -15.2698 -14.3789 -14.3789 -14.3788 -14.3788 2.0124 2.0124 2.4390 2.4390 4.0431 4.0431 4.0482 4.0482 4.3893 4.3893 4.5679 4.5679 4.6307 4.6307 5.0420 5.0420 5.5032 5.5032 5.5164 5.5164 5.7666 5.7666 6.3170 6.3170 6.5565 6.5565 6.5607 6.5607 6.7233 6.7233 6.7233 6.7233 7.0396 7.0396 7.4157 7.4157 7.6697 7.6697 7.6760 7.6760 8.1322 8.1322 8.1544 8.1544 8.5243 8.5243 8.5320 8.5320 8.7471 8.7471 9.1367 9.1367 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 0.9957 0.9957 0.9942 0.9942 0.0011 0.0011 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.6307 ev ! total energy = -1345.12476653 Ry Harris-Foulkes estimate = -1345.12476653 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1168.72256618 Ry hartree contribution = 579.09714356 Ry xc contribution = -214.17563514 Ry ewald contribution = -541.32342575 Ry smearing contrib. (-TS) = -0.00028302 Ry convergence has been achieved in 10 iterations Writing output data file YMg2.save init_run : 4.16s CPU 4.29s WALL ( 1 calls) electrons : 116.40s CPU 119.59s WALL ( 1 calls) Called by init_run: wfcinit : 3.72s CPU 3.77s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 101.65s CPU 104.02s WALL ( 10 calls) sum_band : 13.61s CPU 14.04s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.10s WALL ( 11 calls) newd : 0.92s CPU 1.29s WALL ( 11 calls) mix_rho : 0.07s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.15s WALL ( 294 calls) cegterg : 98.83s CPU 101.02s WALL ( 140 calls) Called by sum_band: sum_band:bec : 0.86s CPU 0.86s WALL ( 140 calls) addusdens : 0.44s CPU 0.74s WALL ( 10 calls) Called by *egterg: h_psi : 63.08s CPU 64.10s WALL ( 688 calls) s_psi : 4.04s CPU 4.05s WALL ( 688 calls) g_psi : 0.09s CPU 0.10s WALL ( 534 calls) cdiaghg : 23.24s CPU 23.41s WALL ( 674 calls) cegterg:over : 4.73s CPU 4.66s WALL ( 534 calls) cegterg:upda : 3.56s CPU 3.47s WALL ( 534 calls) cegterg:last : 1.36s CPU 1.33s WALL ( 140 calls) cdiaghg:chol : 1.02s CPU 1.14s WALL ( 674 calls) cdiaghg:inve : 0.94s CPU 0.89s WALL ( 674 calls) cdiaghg:para : 1.70s CPU 1.76s WALL ( 1348 calls) Called by h_psi: h_psi:vloc : 55.54s CPU 56.56s WALL ( 688 calls) h_psi:vnl : 7.42s CPU 7.42s WALL ( 688 calls) add_vuspsi : 3.44s CPU 3.55s WALL ( 688 calls) General routines calbec : 5.36s CPU 5.25s WALL ( 828 calls) fft : 0.30s CPU 0.29s WALL ( 325 calls) ffts : 0.05s CPU 0.05s WALL ( 84 calls) fftw : 62.94s CPU 63.86s WALL ( 265816 calls) interpolate : 0.12s CPU 0.11s WALL ( 84 calls) Parallel routines fft_scatter : 32.80s CPU 33.53s WALL ( 266225 calls) PWSCF : 2m 7.58s CPU 2m13.56s WALL This run was terminated on: 7:16: 9 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=