Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:43:47 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 205 81 23 6365 1580 245 Max 206 82 24 6368 1598 248 Sum 7409 2941 853 229191 57137 8883 bravais-lattice index = 14 lattice parameter (alat) = 14.8060 a.u. unit-cell volume = 1554.3089 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 114.00 number of Kohn-Sham states= 136 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 424.0000 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)= 14.806003 celldm(2)= 1.000000 celldm(3)= 0.478877 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 0.478877 ) 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 2.088220 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd 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 1279 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 In 13.00 114.81800 In( 1.00) Au 11.00 196.96660 Au( 1.00) Y 11.00 88.90590 Y( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 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 = 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 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 = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -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 = 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3480366), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.6960732), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -1.0441098), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.3480366), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.6960732), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -1.0441098), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3480366), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.6960732), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -1.0441098), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0370370 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.0000000 0.3333333 0.1666667), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 8) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.1666667), wk = 0.1481481 k( 11) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0740741 Dense grid: 229191 G-vectors FFT dimensions: ( 100, 100, 48) Smooth grid: 57137 G-vectors FFT dimensions: ( 64, 64, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.88 Mb ( 422, 136) NL pseudopotentials 1.09 Mb ( 211, 340) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.05 Mb ( 6368) G-vector shells 0.02 Mb ( 2881) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.50 Mb ( 422, 544) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 1.41 Mb ( 340, 2, 136) Arrays for rho mixing 2.44 Mb ( 20000, 8) Initial potential from superposition of free atoms starting charge 113.97743, renormalised to 114.00000 Starting wfc are 212 randomized atomic wfcs total cpu time spent up to now is 7.3 secs per-process dynamical memory: 66.2 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 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 = 7.08E-04, avg # of iterations = 2.0 total cpu time spent up to now is 19.0 secs total energy = -954.82720838 Ry Harris-Foulkes estimate = -955.55472329 Ry estimated scf accuracy < 0.97149126 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-04, avg # of iterations = 4.3 total cpu time spent up to now is 28.2 secs total energy = -954.99922012 Ry Harris-Foulkes estimate = -955.81009483 Ry estimated scf accuracy < 1.70163536 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-04, avg # of iterations = 2.2 total cpu time spent up to now is 34.8 secs total energy = -955.28896768 Ry Harris-Foulkes estimate = -955.31002420 Ry estimated scf accuracy < 0.03718569 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-05, avg # of iterations = 5.3 total cpu time spent up to now is 46.9 secs total energy = -955.32029821 Ry Harris-Foulkes estimate = -955.32517794 Ry estimated scf accuracy < 0.01165720 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-05, avg # of iterations = 2.2 total cpu time spent up to now is 52.9 secs total energy = -955.32148600 Ry Harris-Foulkes estimate = -955.32207105 Ry estimated scf accuracy < 0.00113126 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-07, avg # of iterations = 6.0 total cpu time spent up to now is 63.4 secs total energy = -955.32192581 Ry Harris-Foulkes estimate = -955.32199760 Ry estimated scf accuracy < 0.00016236 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-07, avg # of iterations = 2.2 total cpu time spent up to now is 69.9 secs total energy = -955.32195551 Ry Harris-Foulkes estimate = -955.32195764 Ry estimated scf accuracy < 0.00000425 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-09, avg # of iterations = 4.7 total cpu time spent up to now is 80.4 secs total energy = -955.32195876 Ry Harris-Foulkes estimate = -955.32195897 Ry estimated scf accuracy < 0.00000051 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-10, avg # of iterations = 2.8 total cpu time spent up to now is 87.2 secs total energy = -955.32195886 Ry Harris-Foulkes estimate = -955.32195887 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-11, avg # of iterations = 4.0 total cpu time spent up to now is 96.3 secs total energy = -955.32195887 Ry Harris-Foulkes estimate = -955.32195888 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-11, avg # of iterations = 2.4 total cpu time spent up to now is 102.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7115 PWs) bands (ev): -29.9183 -29.9183 -29.9093 -29.9093 -29.9092 -29.9092 -29.9090 -29.9090 -10.9215 -10.9215 -10.9180 -10.9180 -10.9104 -10.9104 -10.8703 -10.8703 -9.5426 -9.5426 -9.5250 -9.5250 -9.5144 -9.5144 -9.4617 -9.4617 -9.4411 -9.4411 -9.4330 -9.4330 -9.4180 -9.4180 -9.4164 -9.4164 -1.9006 -1.9006 -1.8958 -1.8958 -1.8713 -1.8713 -1.8648 -1.8648 -1.0620 -1.0620 -1.0560 -1.0560 -1.0250 -1.0250 -1.0164 -1.0164 -1.0149 -1.0149 -1.0104 -1.0104 4.6064 4.6064 6.1227 6.1227 6.1584 6.1584 6.3939 6.3939 6.4914 6.4914 6.5175 6.5175 6.6379 6.6379 6.6955 6.6955 6.8172 6.8172 6.9252 6.9252 7.5273 7.5273 7.6375 7.6375 7.6868 7.6868 7.7842 7.7842 7.9168 7.9168 8.1354 8.1354 8.3106 8.3106 8.5483 8.5483 8.6548 8.6548 8.6767 8.6767 8.7483 8.7483 8.7778 8.7778 9.0614 9.0614 9.1823 9.1823 9.5790 9.5790 9.9851 9.9851 11.1716 11.1716 11.2993 11.2993 11.7236 11.7236 13.3777 13.3777 13.8927 13.8927 13.9648 13.9648 14.1528 14.1528 14.2626 14.2626 14.3458 14.3458 14.6608 14.6608 14.7945 14.7945 15.1911 15.1911 15.2188 15.2188 15.2310 15.2310 16.0718 16.0718 16.2967 16.5974 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3480 ( 7163 PWs) bands (ev): -29.9148 -29.9148 -29.9063 -29.9063 -29.9062 -29.9062 -29.9060 -29.9060 -10.9293 -10.9293 -10.9278 -10.9278 -10.9231 -10.9231 -10.8854 -10.8854 -9.5425 -9.5425 -9.5205 -9.5205 -9.5153 -9.5153 -9.4925 -9.4925 -9.4738 -9.4738 -9.4585 -9.4585 -9.4575 -9.4575 -9.4169 -9.4169 -1.8930 -1.8930 -1.8906 -1.8906 -1.8714 -1.8714 -1.8671 -1.8671 -1.0480 -1.0480 -1.0440 -1.0440 -1.0263 -1.0263 -1.0238 -1.0238 -1.0185 -1.0185 -1.0143 -1.0143 4.9353 4.9353 6.0694 6.0694 6.2280 6.2280 6.4414 6.4414 6.4974 6.4974 6.6695 6.6695 6.7630 6.7630 6.7666 6.7666 6.8163 6.8163 6.9844 6.9844 7.6453 7.6453 7.7384 7.7384 7.7802 7.7802 7.8546 7.8546 8.0708 8.0708 8.0972 8.0972 8.3357 8.3357 8.5358 8.5358 8.5788 8.5788 8.6993 8.6993 8.7675 8.7675 9.0369 9.0369 9.2030 9.2030 9.2458 9.2458 9.6358 9.6358 10.0090 10.0090 11.1490 11.1490 11.3124 11.3124 12.1778 12.1778 13.2992 13.2992 13.6647 13.6647 13.7078 13.7078 13.8666 13.8666 14.0939 14.0939 14.2038 14.2038 14.6008 14.6008 14.6146 14.6146 14.7352 14.7352 14.8734 14.8734 15.2976 15.2976 15.4853 15.4853 15.5416 15.5416 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6961 ( 7166 PWs) bands (ev): -29.9076 -29.9076 -29.9002 -29.9002 -29.8999 -29.8999 -29.8999 -29.8999 -10.9504 -10.9504 -10.9498 -10.9498 -10.9477 -10.9477 -10.9188 -10.9188 -9.5723 -9.5723 -9.5585 -9.5585 -9.5578 -9.5578 -9.5496 -9.5496 -9.4946 -9.4946 -9.4918 -9.4918 -9.4746 -9.4746 -9.4099 -9.4099 -1.8843 -1.8843 -1.8792 -1.8792 -1.8754 -1.8754 -1.8684 -1.8684 -1.0469 -1.0469 -1.0382 -1.0382 -1.0187 -1.0187 -1.0184 -1.0184 -1.0156 -1.0156 -1.0115 -1.0115 5.6565 5.6565 5.9521 5.9521 6.3642 6.3642 6.4387 6.4387 6.5684 6.5684 6.6495 6.6495 6.8652 6.8652 7.0311 7.0311 7.0575 7.0575 7.2084 7.2084 7.7460 7.7460 7.8170 7.8170 7.9935 7.9935 8.0541 8.0541 8.3188 8.3188 8.3617 8.3617 8.4571 8.4571 8.6440 8.6440 8.7395 8.7395 8.8695 8.8695 8.9011 8.9011 9.1963 9.1963 9.5270 9.5270 9.5524 9.5524 9.7766 9.7766 10.1129 10.1129 11.1267 11.1267 11.4724 11.4724 11.5893 11.5893 12.3226 12.3226 13.0028 13.0028 13.0495 13.0495 13.2787 13.2787 13.4884 13.4884 13.5252 13.5252 14.1767 14.1767 14.7731 14.7731 14.8077 14.8077 15.0332 15.0332 15.3326 15.3326 15.4831 15.4831 15.7100 15.7104 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-1.0441 ( 7118 PWs) bands (ev): -29.9039 -29.9039 -29.8972 -29.8972 -29.8968 -29.8968 -29.8968 -29.8968 -10.9651 -10.9651 -10.9620 -10.9620 -10.9584 -10.9584 -10.9372 -10.9372 -9.5972 -9.5972 -9.5897 -9.5897 -9.5891 -9.5891 -9.5832 -9.5832 -9.4929 -9.4929 -9.4874 -9.4874 -9.4701 -9.4701 -9.4056 -9.4056 -1.8821 -1.8821 -1.8784 -1.8784 -1.8738 -1.8738 -1.8683 -1.8683 -1.0581 -1.0581 -1.0452 -1.0452 -1.0188 -1.0188 -1.0088 -1.0088 -1.0034 -1.0034 -0.9991 -0.9991 5.8916 5.8916 5.9686 5.9686 6.2665 6.2665 6.6072 6.6072 6.6120 6.6120 6.6658 6.6658 6.8937 6.8937 7.0390 7.0390 7.3899 7.3899 7.4767 7.4767 7.7229 7.7229 7.7959 7.7959 7.9977 7.9977 8.2869 8.2869 8.3238 8.3238 8.4199 8.4199 8.5619 8.5619 9.0778 9.0778 9.1394 9.1394 9.1562 9.1562 9.2017 9.2017 9.2425 9.2425 9.2688 9.2688 9.8040 9.8040 9.8214 9.8214 9.8766 9.8766 10.4166 10.4166 11.5961 11.5961 11.9116 11.9116 12.1191 12.1191 12.3172 12.3172 12.3253 12.3253 12.4390 12.4390 12.6748 12.6748 14.0862 14.0862 14.4620 14.4620 14.7127 14.7127 14.7825 14.7825 14.8763 14.8763 15.3584 15.3584 15.5233 15.5233 15.6404 15.6405 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 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 7176 PWs) bands (ev): -29.9166 -29.9166 -29.9127 -29.9127 -29.9086 -29.9086 -29.9081 -29.9081 -10.9227 -10.9227 -10.9183 -10.9183 -10.8993 -10.8993 -10.8794 -10.8794 -9.5406 -9.5406 -9.5286 -9.5286 -9.4952 -9.4952 -9.4620 -9.4620 -9.4459 -9.4459 -9.4367 -9.4367 -9.4242 -9.4242 -9.4203 -9.4203 -1.8994 -1.8994 -1.8970 -1.8970 -1.8697 -1.8697 -1.8665 -1.8665 -1.0604 -1.0604 -1.0574 -1.0574 -1.0220 -1.0220 -1.0170 -1.0170 -1.0152 -1.0152 -1.0128 -1.0128 4.9433 4.9433 5.7856 5.7856 6.1179 6.1179 6.2093 6.2093 6.4848 6.4848 6.5605 6.5605 6.5895 6.5895 6.6808 6.6808 6.8181 6.8181 6.8881 6.8881 7.3418 7.3418 7.6599 7.6599 7.7696 7.7696 7.8103 7.8103 8.0771 8.0771 8.1829 8.1829 8.1971 8.1971 8.3559 8.3559 8.6877 8.6877 8.6998 8.6998 8.7336 8.7336 8.8359 8.8359 9.1318 9.1318 9.3163 9.3163 9.6931 9.6931 10.0363 10.0363 10.7450 10.7450 12.0441 12.0441 12.5257 12.5257 12.7416 12.7416 13.5796 13.5796 13.7581 13.7581 14.2552 14.2552 14.2922 14.2922 14.3536 14.3536 14.7938 14.7938 14.8726 14.8726 15.1458 15.1458 15.2654 15.2654 15.2978 15.2978 15.8455 15.8455 15.9133 15.9133 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.3480 ( 7144 PWs) bands (ev): -29.9131 -29.9131 -29.9094 -29.9094 -29.9056 -29.9056 -29.9051 -29.9051 -10.9323 -10.9323 -10.9282 -10.9282 -10.9113 -10.9113 -10.8934 -10.8934 -9.5397 -9.5397 -9.5265 -9.5265 -9.5021 -9.5021 -9.4836 -9.4836 -9.4777 -9.4777 -9.4645 -9.4645 -9.4533 -9.4533 -9.4314 -9.4314 -1.8925 -1.8925 -1.8913 -1.8913 -1.8704 -1.8704 -1.8680 -1.8680 -1.0470 -1.0470 -1.0450 -1.0450 -1.0259 -1.0259 -1.0235 -1.0235 -1.0180 -1.0180 -1.0156 -1.0156 5.2248 5.2248 5.8705 5.8705 6.1897 6.1897 6.2977 6.2977 6.4938 6.4938 6.5546 6.5546 6.7273 6.7273 6.8046 6.8046 6.8523 6.8523 6.9540 6.9540 7.4775 7.4775 7.7207 7.7207 7.8513 7.8513 7.9436 7.9436 8.0997 8.0997 8.1896 8.1896 8.2297 8.2297 8.4452 8.4452 8.6371 8.6371 8.7268 8.7268 8.7704 8.7704 9.0397 9.0397 9.1636 9.1636 9.4203 9.4203 9.6234 9.6234 10.0252 10.0252 11.0365 11.0365 12.0661 12.0661 12.6364 12.6364 12.8378 12.8378 13.1972 13.1972 13.2965 13.2965 13.9091 13.9091 14.0135 14.0135 14.2718 14.2718 14.3947 14.3947 14.7735 14.7735 14.9697 14.9697 15.0544 15.0544 15.3051 15.3051 15.6706 15.6706 15.7427 15.7427 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 0.7227 0.7227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.6961 ( 7139 PWs) bands (ev): -29.9061 -29.9061 -29.9029 -29.9029 -29.8995 -29.8995 -29.8990 -29.8990 -10.9539 -10.9539 -10.9506 -10.9506 -10.9373 -10.9373 -10.9243 -10.9243 -9.5696 -9.5696 -9.5615 -9.5615 -9.5560 -9.5560 -9.5487 -9.5487 -9.5005 -9.5005 -9.4876 -9.4876 -9.4603 -9.4603 -9.4260 -9.4260 -1.8832 -1.8832 -1.8806 -1.8806 -1.8735 -1.8735 -1.8698 -1.8698 -1.0449 -1.0449 -1.0403 -1.0403 -1.0183 -1.0183 -1.0172 -1.0172 -1.0155 -1.0155 -1.0128 -1.0128 5.7628 5.7628 5.9249 5.9249 6.3539 6.3539 6.4298 6.4298 6.5229 6.5229 6.6709 6.6709 6.7684 6.7684 6.9288 6.9288 7.0964 7.0964 7.2214 7.2214 7.7324 7.7324 7.8519 7.8519 7.9334 7.9334 8.0756 8.0756 8.2716 8.2716 8.4326 8.4326 8.5577 8.5577 8.6864 8.6864 8.7523 8.7523 8.8686 8.8686 8.9130 8.9130 9.1739 9.1739 9.3562 9.3562 9.5084 9.5084 9.9564 9.9564 10.0181 10.0181 11.3020 11.3020 11.6484 11.6484 12.0634 12.0634 12.1278 12.1278 12.7519 12.7519 12.8965 12.8965 13.1172 13.1172 13.2954 13.2954 13.7050 13.7050 13.9366 13.9366 14.9823 14.9823 15.0324 15.0324 15.2105 15.2105 15.3017 15.3017 15.4333 15.4333 15.5307 15.5308 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 0.9993 0.9993 0.0338 0.0338 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-1.0441 ( 7140 PWs) bands (ev): -29.9026 -29.9026 -29.8996 -29.8996 -29.8964 -29.8964 -29.8960 -29.8960 -10.9658 -10.9658 -10.9634 -10.9634 -10.9514 -10.9514 -10.9414 -10.9414 -9.5955 -9.5955 -9.5910 -9.5910 -9.5878 -9.5878 -9.5836 -9.5836 -9.4967 -9.4967 -9.4852 -9.4852 -9.4550 -9.4550 -9.4212 -9.4212 -1.8800 -1.8800 -1.8759 -1.8759 -1.8757 -1.8757 -1.8707 -1.8707 -1.0548 -1.0548 -1.0483 -1.0483 -1.0162 -1.0162 -1.0112 -1.0112 -1.0024 -1.0024 -1.0002 -1.0002 5.9172 5.9172 5.9502 5.9502 6.3455 6.3455 6.4983 6.4983 6.5936 6.5936 6.7208 6.7208 6.8239 6.8239 6.9908 6.9908 7.3204 7.3204 7.3770 7.3770 7.8037 7.8037 7.8791 7.8791 8.0024 8.0024 8.1650 8.1650 8.3816 8.3816 8.4380 8.4380 8.7362 8.7362 9.0395 9.0395 9.1135 9.1135 9.1612 9.1612 9.2029 9.2029 9.2758 9.2758 9.4090 9.4090 9.5799 9.5799 9.9207 9.9207 10.1937 10.1937 10.7116 10.7116 11.0407 11.0407 11.8588 11.8588 11.9996 11.9996 12.1325 12.1325 12.3956 12.3956 12.6214 12.6214 12.8696 12.8696 13.8843 13.8843 14.3445 14.3445 14.7857 14.7857 14.9176 14.9176 14.9806 14.9806 15.2227 15.2227 15.3379 15.3379 15.4369 15.4369 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 0.2010 0.2010 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 7170 PWs) bands (ev): -29.9153 -29.9153 -29.9131 -29.9131 -29.9092 -29.9092 -29.9084 -29.9084 -10.9195 -10.9195 -10.9144 -10.9144 -10.8988 -10.8988 -10.8866 -10.8866 -9.5322 -9.5322 -9.5191 -9.5191 -9.4970 -9.4970 -9.4719 -9.4719 -9.4471 -9.4471 -9.4421 -9.4421 -9.4243 -9.4243 -9.4209 -9.4209 -1.8988 -1.8988 -1.8976 -1.8976 -1.8689 -1.8689 -1.8673 -1.8673 -1.0597 -1.0597 -1.0582 -1.0582 -1.0205 -1.0205 -1.0180 -1.0180 -1.0149 -1.0149 -1.0137 -1.0137 5.2414 5.2414 5.7942 5.7942 6.0697 6.0697 6.1441 6.1441 6.5084 6.5084 6.5336 6.5336 6.6346 6.6346 6.6893 6.6893 6.7955 6.7955 6.8233 6.8233 6.9538 6.9538 7.3832 7.3832 7.7472 7.7472 7.7738 7.7738 8.0851 8.0851 8.1593 8.1593 8.2416 8.2416 8.3463 8.3463 8.5424 8.5424 8.5750 8.5750 8.8448 8.8448 8.9246 8.9246 9.0884 9.0884 9.1036 9.1036 10.3729 10.3729 10.5340 10.5340 11.4708 11.4708 11.8233 11.8233 12.5109 12.5109 12.5634 12.5634 13.2491 13.2491 13.7705 13.7705 14.0772 14.0772 14.3054 14.3054 14.4375 14.4375 14.5589 14.5589 14.8185 14.8185 15.1465 15.1465 15.4323 15.4323 15.5905 15.5905 15.9238 15.9238 16.1146 16.1149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.3480 ( 7156 PWs) bands (ev): -29.9119 -29.9119 -29.9098 -29.9098 -29.9061 -29.9061 -29.9054 -29.9054 -10.9297 -10.9297 -10.9252 -10.9252 -10.9102 -10.9102 -10.8996 -10.8996 -9.5312 -9.5312 -9.5169 -9.5169 -9.5043 -9.5043 -9.4846 -9.4846 -9.4813 -9.4813 -9.4735 -9.4735 -9.4492 -9.4492 -9.4386 -9.4386 -1.8922 -1.8922 -1.8916 -1.8916 -1.8699 -1.8699 -1.8685 -1.8685 -1.0465 -1.0465 -1.0455 -1.0455 -1.0251 -1.0251 -1.0235 -1.0235 -1.0178 -1.0178 -1.0166 -1.0166 5.4633 5.4633 5.8476 5.8476 6.1463 6.1463 6.2192 6.2192 6.5102 6.5102 6.5631 6.5631 6.7612 6.7612 6.8198 6.8198 6.8984 6.8984 6.9611 6.9611 7.1108 7.1108 7.5029 7.5029 7.8287 7.8287 7.9408 7.9408 8.1196 8.1196 8.1765 8.1765 8.2973 8.2973 8.4217 8.4217 8.5564 8.5564 8.5988 8.5988 8.8427 8.8427 9.0011 9.0011 9.1032 9.1032 9.1322 9.1322 10.3386 10.3386 10.5167 10.5167 11.5888 11.5888 11.8227 11.8227 12.4423 12.4423 12.5289 12.5289 13.2253 13.2253 13.4392 13.4392 13.7746 13.7746 13.8925 13.8925 14.1422 14.1422 14.4768 14.4768 14.5904 14.5904 14.8707 14.8707 15.0733 15.0733 15.5777 15.5778 15.8321 15.8322 15.9598 15.9598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.6961 ( 7127 PWs) bands (ev): -29.9051 -29.9051 -29.9033 -29.9033 -29.8999 -29.8999 -29.8993 -29.8993 -10.9522 -10.9522 -10.9489 -10.9489 -10.9360 -10.9360 -10.9286 -10.9286 -9.5655 -9.5655 -9.5600 -9.5600 -9.5557 -9.5557 -9.5500 -9.5500 -9.4983 -9.4983 -9.4887 -9.4887 -9.4559 -9.4559 -9.4370 -9.4370 -1.8827 -1.8827 -1.8814 -1.8814 -1.8724 -1.8724 -1.8705 -1.8705 -1.0438 -1.0438 -1.0414 -1.0414 -1.0185 -1.0185 -1.0175 -1.0175 -1.0145 -1.0145 -1.0131 -1.0131 5.8276 5.8276 5.9191 5.9191 6.3012 6.3012 6.3517 6.3517 6.5490 6.5490 6.6333 6.6333 6.8433 6.8433 6.9517 6.9517 7.1547 7.1547 7.2534 7.2534 7.6539 7.6539 7.7615 7.7615 7.9397 7.9397 8.1190 8.1190 8.2458 8.2458 8.3563 8.3563 8.5764 8.5764 8.6531 8.6531 8.7945 8.7945 8.8423 8.8423 8.9332 8.9332 9.1195 9.1195 9.1520 9.1520 9.2437 9.2437 10.5088 10.5088 10.5748 10.5748 11.4111 11.4111 11.7248 11.7248 11.9427 11.9427 12.0892 12.0892 12.5667 12.5667 12.7388 12.7388 12.8645 12.8645 12.9852 12.9852 13.9171 13.9171 14.0257 14.0257 14.7266 14.7266 15.0579 15.0579 15.2169 15.2169 15.2909 15.2909 15.3752 15.3752 15.5136 15.5136 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 0.9997 0.9997 0.2692 0.2692 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 k = 0.3333 0.3333-1.0441 ( 7146 PWs) bands (ev): -29.9017 -29.9017 -29.9000 -29.9000 -29.8968 -29.8968 -29.8963 -29.8963 -10.9644 -10.9644 -10.9620 -10.9620 -10.9505 -10.9505 -10.9447 -10.9447 -9.5930 -9.5930 -9.5898 -9.5898 -9.5879 -9.5879 -9.5847 -9.5847 -9.4936 -9.4936 -9.4846 -9.4846 -9.4512 -9.4512 -9.4322 -9.4322 -1.8798 -1.8798 -1.8778 -1.8778 -1.8734 -1.8734 -1.8711 -1.8711 -1.0532 -1.0532 -1.0500 -1.0500 -1.0151 -1.0151 -1.0126 -1.0126 -1.0014 -1.0014 -1.0003 -1.0003 5.9421 5.9421 5.9610 5.9610 6.3292 6.3292 6.3997 6.3997 6.5791 6.5791 6.6563 6.6563 6.9054 6.9054 6.9920 6.9920 7.3477 7.3477 7.4034 7.4034 7.8299 7.8299 7.8791 7.8791 7.9610 7.9610 8.1279 8.1279 8.3845 8.3845 8.3992 8.3992 8.7992 8.7992 8.9747 8.9747 9.1116 9.1116 9.1491 9.1491 9.2283 9.2283 9.2457 9.2457 9.2948 9.2948 9.3765 9.3765 10.3233 10.3233 10.7839 10.7839 11.2133 11.2133 11.3283 11.3283 11.4665 11.4665 11.7721 11.7721 11.9337 11.9337 12.2702 12.2702 12.6464 12.6464 12.7117 12.7117 13.1799 13.1799 13.3202 13.3202 14.8377 14.8377 15.1916 15.1916 15.2478 15.2478 15.3309 15.3309 15.4548 15.4548 15.6451 15.6451 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 0.0000 0.0000 0.0000 0.0000 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 12.8509 ev ! total energy = -955.32195887 Ry Harris-Foulkes estimate = -955.32195887 Ry estimated scf accuracy < 2.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -117.71701552 Ry hartree contribution = 145.62686711 Ry xc contribution = -291.29330520 Ry ewald contribution = -691.93803658 Ry smearing contrib. (-TS) = -0.00046869 Ry convergence has been achieved in 11 iterations Writing output data file Y2InAu2.save init_run : 3.32s CPU 3.66s WALL ( 1 calls) electrons : 90.97s CPU 95.60s WALL ( 1 calls) Called by init_run: wfcinit : 2.46s CPU 2.56s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 75.95s CPU 76.77s WALL ( 12 calls) sum_band : 11.75s CPU 13.62s WALL ( 12 calls) v_of_rho : 0.16s CPU 0.17s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.15s CPU 0.16s WALL ( 12 calls) newd : 3.16s CPU 5.21s WALL ( 12 calls) mix_rho : 0.10s CPU 0.10s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.19s WALL ( 300 calls) cegterg : 72.14s CPU 72.89s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.75s CPU 1.75s WALL ( 144 calls) addusdens : 2.42s CPU 4.24s WALL ( 12 calls) Called by *egterg: h_psi : 38.18s CPU 38.63s WALL ( 639 calls) s_psi : 5.55s CPU 5.47s WALL ( 639 calls) g_psi : 0.08s CPU 0.09s WALL ( 483 calls) cdiaghg : 21.57s CPU 21.77s WALL ( 615 calls) cegterg:over : 3.28s CPU 3.40s WALL ( 483 calls) cegterg:upda : 2.69s CPU 2.74s WALL ( 483 calls) cegterg:last : 1.00s CPU 1.00s WALL ( 144 calls) cdiaghg:chol : 1.44s CPU 1.40s WALL ( 615 calls) cdiaghg:inve : 1.04s CPU 1.09s WALL ( 615 calls) cdiaghg:para : 1.87s CPU 1.91s WALL ( 1230 calls) Called by h_psi: h_psi:vloc : 28.11s CPU 28.55s WALL ( 639 calls) h_psi:vnl : 9.95s CPU 9.97s WALL ( 639 calls) add_vuspsi : 5.36s CPU 5.50s WALL ( 639 calls) General routines calbec : 6.11s CPU 6.00s WALL ( 783 calls) fft : 0.43s CPU 0.41s WALL ( 366 calls) ffts : 0.02s CPU 0.02s WALL ( 96 calls) fftw : 29.45s CPU 29.86s WALL ( 265916 calls) interpolate : 0.12s CPU 0.12s WALL ( 96 calls) Parallel routines fft_scatter : 10.82s CPU 10.92s WALL ( 266378 calls) PWSCF : 1m38.87s CPU 1m46.27s WALL This run was terminated on: 19:45:33 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=