Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:31:37 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 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 50 50 14 2844 2844 415 Max 51 51 16 2851 2851 420 Sum 1813 1813 511 102493 102493 15039 bravais-lattice index = 14 lattice parameter (alat) = 9.0896 a.u. unit-cell volume = 1060.0671 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 9.089582 celldm(2)= 1.000000 celldm(3)= 1.629938 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 1.629938 ) 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 0.613520 ) PseudoPot. # 1 for Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 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 PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Ru 16.00 101.07000 Ru( 1.00) Al 3.00 26.98150 Al( 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 ) ( 0.8149688 ) 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 ) ( 0.8149688 ) 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 ) ( 0.8149688 ) 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 ) ( 0.8149688 ) 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 ) ( 0.8149688 ) 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 ) ( 0.8149688 ) 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 ) ( 0.8149688 ) 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 ) ( 0.8149688 ) 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 ) ( 0.8149688 ) 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 ) ( 0.8149688 ) 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 ) ( 0.8149688 ) 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 ) ( 0.8149688 ) 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 0.2045068), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2045068), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2045068), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2045068), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2045068), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2045068), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2045068), 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: 102493 G-vectors FFT dimensions: ( 54, 54, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.33 Mb ( 728, 120) NL pseudopotentials 3.02 Mb ( 364, 544) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 2846) G-vector shells 0.01 Mb ( 1312) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.33 Mb ( 728, 480) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 1.99 Mb ( 544, 2, 120) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 99.96973, renormalised to 100.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 56.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 21.4 secs total energy = -811.57061049 Ry Harris-Foulkes estimate = -813.14092441 Ry estimated scf accuracy < 1.99448730 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-03, avg # of iterations = 3.6 total cpu time spent up to now is 35.7 secs total energy = -811.49554799 Ry Harris-Foulkes estimate = -814.33833077 Ry estimated scf accuracy < 7.35826380 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-03, avg # of iterations = 2.0 total cpu time spent up to now is 46.5 secs total energy = -812.69194587 Ry Harris-Foulkes estimate = -812.69533390 Ry estimated scf accuracy < 0.00957347 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.57E-06, avg # of iterations = 6.3 total cpu time spent up to now is 64.6 secs total energy = -812.69458915 Ry Harris-Foulkes estimate = -812.70229435 Ry estimated scf accuracy < 0.01979077 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.57E-06, avg # of iterations = 3.2 total cpu time spent up to now is 76.4 secs total energy = -812.69850438 Ry Harris-Foulkes estimate = -812.70019721 Ry estimated scf accuracy < 0.00612654 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-06, avg # of iterations = 2.0 total cpu time spent up to now is 85.7 secs total energy = -812.69925839 Ry Harris-Foulkes estimate = -812.69927928 Ry estimated scf accuracy < 0.00005694 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-08, avg # of iterations = 4.3 total cpu time spent up to now is 99.1 secs total energy = -812.69929890 Ry Harris-Foulkes estimate = -812.69930383 Ry estimated scf accuracy < 0.00001885 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-08, avg # of iterations = 2.0 total cpu time spent up to now is 108.0 secs total energy = -812.69929968 Ry Harris-Foulkes estimate = -812.69930053 Ry estimated scf accuracy < 0.00000273 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-09, avg # of iterations = 3.3 total cpu time spent up to now is 118.8 secs total energy = -812.69930031 Ry Harris-Foulkes estimate = -812.69930036 Ry estimated scf accuracy < 0.00000019 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 2.1 total cpu time spent up to now is 128.2 secs total energy = -812.69930033 Ry Harris-Foulkes estimate = -812.69930033 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-11, avg # of iterations = 3.5 total cpu time spent up to now is 139.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12805 PWs) bands (ev): -52.1184 -52.1184 -52.1170 -52.1170 -52.0888 -52.0888 -52.0883 -52.0883 -24.9174 -24.9174 -24.9072 -24.9072 -24.8768 -24.8768 -24.8604 -24.8604 -21.8247 -21.8247 -21.8058 -21.8058 -21.8056 -21.8056 -21.7918 -21.7918 -21.7716 -21.7716 -21.7643 -21.7643 -21.7522 -21.7522 -21.7319 -21.7319 5.3876 5.3876 7.7718 7.7718 7.8620 7.8620 11.1009 11.1009 11.7014 11.7014 11.7343 11.7343 12.2483 12.2483 12.2745 12.2745 12.4960 12.4960 12.5576 12.5576 12.5637 12.5637 12.8854 12.8854 12.9154 12.9154 13.4495 13.4495 13.8119 13.8119 14.1794 14.1794 14.2836 14.2836 14.5505 14.5505 14.6063 14.6063 14.9056 14.9056 15.3377 15.3377 15.5697 15.5697 15.6528 15.6528 15.8787 15.8787 16.0439 16.0439 16.1453 16.1453 16.7506 16.7506 16.8674 16.8674 16.9855 16.9855 17.3738 17.3738 17.3971 17.3971 18.3144 18.3144 18.6756 18.6756 18.7335 18.7335 19.2923 19.2923 19.3404 19.3404 19.4952 19.4952 19.4999 19.4999 22.1199 22.1199 22.5086 22.5086 22.7051 22.7051 22.7714 22.7714 23.0944 23.0944 23.7300 23.7300 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 0.9995 0.9995 0.0241 0.0241 0.0172 0.0172 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 0.2045 ( 12780 PWs) bands (ev): -52.1180 -52.1180 -52.1173 -52.1173 -52.0887 -52.0887 -52.0884 -52.0884 -24.9155 -24.9155 -24.9107 -24.9107 -24.8718 -24.8718 -24.8638 -24.8638 -21.8210 -21.8210 -21.8119 -21.8119 -21.8039 -21.8039 -21.7978 -21.7978 -21.7652 -21.7652 -21.7559 -21.7559 -21.7538 -21.7538 -21.7384 -21.7384 5.6814 5.6814 6.5277 6.5277 9.3364 9.3364 10.6844 10.6844 11.7870 11.7870 11.8162 11.8162 12.0223 12.0223 12.0462 12.0462 12.6570 12.6570 12.7306 12.7306 12.7339 12.7339 12.7394 12.7394 12.8511 12.8511 12.8686 12.8686 14.0092 14.0092 14.3868 14.3868 14.4946 14.4946 14.5298 14.5298 14.6640 14.6640 14.7114 14.7114 15.2261 15.2261 15.3296 15.3296 15.5867 15.5867 15.5895 15.5895 15.6209 15.6209 16.7617 16.7617 16.9191 16.9191 17.3429 17.3429 17.3697 17.3697 17.5696 17.5696 17.5780 17.5780 17.6434 17.6434 18.6918 18.6918 18.7332 18.7332 19.0472 19.0472 19.0851 19.0851 19.9189 19.9189 20.3634 20.3634 20.9615 20.9615 22.0588 22.0588 22.8514 22.8514 22.8609 22.8609 23.0795 23.0795 23.2955 23.2955 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 0.0000 0.0000 0.0000 0.0000 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 ( 12779 PWs) bands (ev): -52.1181 -52.1181 -52.1169 -52.1169 -52.0887 -52.0887 -52.0885 -52.0885 -24.9157 -24.9157 -24.9076 -24.9076 -24.8774 -24.8774 -24.8633 -24.8633 -21.8233 -21.8233 -21.8123 -21.8123 -21.8014 -21.8014 -21.7977 -21.7977 -21.7674 -21.7674 -21.7613 -21.7613 -21.7549 -21.7549 -21.7348 -21.7348 5.6475 5.6475 7.9552 7.9552 8.0808 8.0808 10.6271 10.6271 10.9019 10.9019 11.6272 11.6272 11.8266 11.8266 12.1240 12.1240 12.3337 12.3337 12.4733 12.4733 12.5171 12.5171 13.0812 13.0812 13.7531 13.7531 13.7826 13.7826 13.8980 13.8980 13.9838 13.9838 14.3249 14.3249 14.5813 14.5813 14.6474 14.6474 14.7998 14.7998 15.1534 15.1534 15.2077 15.2077 15.4737 15.4737 15.9030 15.9030 15.9585 15.9585 16.1570 16.1570 16.5323 16.5323 16.6677 16.6677 16.8780 16.8780 17.8196 17.8196 17.9344 17.9344 18.0104 18.0104 18.6582 18.6582 18.8683 18.8683 19.9138 19.9138 20.1638 20.1638 20.5518 20.5518 20.6682 20.6682 21.6136 21.6136 22.3973 22.3973 22.6598 22.6598 22.7628 22.7628 23.1067 23.1067 23.4169 23.4169 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2045 ( 12789 PWs) bands (ev): -52.1178 -52.1178 -52.1172 -52.1172 -52.0887 -52.0887 -52.0885 -52.0885 -24.9141 -24.9141 -24.9102 -24.9102 -24.8732 -24.8732 -24.8664 -24.8664 -21.8213 -21.8213 -21.8158 -21.8158 -21.8017 -21.8017 -21.7965 -21.7965 -21.7683 -21.7683 -21.7599 -21.7599 -21.7504 -21.7504 -21.7393 -21.7393 5.9361 5.9361 6.7654 6.7654 9.4473 9.4473 10.6837 10.6837 10.8726 10.8726 11.0374 11.0374 11.8957 11.8957 12.0988 12.0988 12.2895 12.2895 12.4333 12.4333 12.7531 12.7531 12.9828 12.9828 13.6367 13.6367 13.7311 13.7311 13.8380 13.8380 14.1301 14.1301 14.1829 14.1829 14.4833 14.4833 14.5802 14.5802 14.7697 14.7697 15.0717 15.0717 15.1975 15.1975 15.3938 15.3938 15.6023 15.6023 16.0625 16.0625 16.7785 16.7785 16.8344 16.8344 17.1873 17.1873 17.2311 17.2311 17.6508 17.6508 17.6864 17.6864 17.9783 17.9783 18.6310 18.6310 18.9763 18.9763 19.1129 19.1129 19.5989 19.5989 20.6963 20.6963 21.2226 21.2226 21.4519 21.4519 22.1283 22.1283 22.8568 22.8568 22.9391 22.9391 22.9773 22.9773 23.2760 23.2760 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12794 PWs) bands (ev): -52.1174 -52.1174 -52.1168 -52.1168 -52.0887 -52.0887 -52.0886 -52.0886 -24.9118 -24.9118 -24.9080 -24.9080 -24.8785 -24.8785 -24.8700 -24.8700 -21.8243 -21.8243 -21.8150 -21.8150 -21.8069 -21.8069 -21.7935 -21.7935 -21.7708 -21.7708 -21.7582 -21.7582 -21.7564 -21.7564 -21.7387 -21.7387 6.3958 6.3958 8.3274 8.3274 8.7069 8.7069 9.3127 9.3127 10.3775 10.3775 10.6644 10.6644 11.4379 11.4379 12.0683 12.0683 12.4950 12.4950 12.5132 12.5132 12.6470 12.6470 13.1781 13.1781 13.4165 13.4165 13.4378 13.4378 13.6590 13.6590 13.7148 13.7148 14.3490 14.3490 14.4286 14.4286 14.5184 14.5184 14.5877 14.5877 14.7275 14.7275 15.4591 15.4591 15.6192 15.6192 15.9305 15.9305 16.3991 16.3991 16.6840 16.6840 17.0719 17.0719 17.0965 17.0965 17.3156 17.3156 17.9232 17.9232 18.4510 18.4510 18.5869 18.5869 19.0204 19.0204 19.3327 19.3327 20.3616 20.3616 20.6890 20.6890 20.8191 20.8191 21.2189 21.2189 21.2635 21.2635 22.4078 22.4078 22.6957 22.6957 22.8833 22.8833 23.4281 23.4281 23.6452 23.6453 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 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 k = 0.0000 0.3849 0.2045 ( 12810 PWs) bands (ev): -52.1173 -52.1173 -52.1170 -52.1170 -52.0887 -52.0887 -52.0886 -52.0886 -24.9111 -24.9111 -24.9092 -24.9092 -24.8762 -24.8762 -24.8719 -24.8719 -21.8224 -21.8224 -21.8174 -21.8174 -21.8044 -21.8044 -21.7963 -21.7963 -21.7696 -21.7696 -21.7625 -21.7625 -21.7496 -21.7496 -21.7417 -21.7417 6.6684 6.6684 7.4382 7.4382 9.1491 9.1491 9.7326 9.7326 10.2103 10.2103 10.7104 10.7104 11.6049 11.6049 12.0970 12.0970 12.2322 12.2322 12.3644 12.3644 12.7753 12.7753 12.8638 12.8638 13.2165 13.2165 13.4416 13.4416 13.8956 13.8956 13.9756 13.9756 14.2953 14.2953 14.3735 14.3735 14.7096 14.7096 14.7882 14.7882 14.9035 14.9035 15.2638 15.2638 15.3120 15.3120 15.5381 15.5381 16.5655 16.5655 16.9590 16.9590 17.2493 17.2493 17.3533 17.3533 17.7910 17.7910 17.9258 17.9258 18.0574 18.0574 18.1553 18.1553 18.8536 18.8536 19.3541 19.3541 19.6046 19.6046 20.3358 20.3358 20.8549 20.8549 20.9505 20.9505 22.3114 22.3114 22.6882 22.6882 23.0146 23.0146 23.0510 23.0510 23.2832 23.2832 23.5109 23.5109 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 0.9987 0.9987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12846 PWs) bands (ev): -52.1170 -52.1170 -52.1169 -52.1169 -52.0889 -52.0889 -52.0885 -52.0885 -24.9104 -24.9104 -24.9072 -24.9072 -24.8791 -24.8791 -24.8740 -24.8740 -21.8273 -21.8273 -21.8136 -21.8136 -21.8084 -21.8084 -21.7888 -21.7888 -21.7765 -21.7765 -21.7614 -21.7614 -21.7541 -21.7541 -21.7392 -21.7392 7.4016 7.4016 7.6649 7.6649 9.0674 9.0674 9.5867 9.5867 9.6862 9.6862 10.3071 10.3071 10.7877 10.7877 12.2000 12.2000 12.5366 12.5366 12.5923 12.5923 12.7173 12.7173 12.7942 12.7942 13.5126 13.5126 13.5516 13.5516 13.6807 13.6807 13.6976 13.6976 13.8949 13.8949 14.2635 14.2635 14.3770 14.3770 14.4060 14.4060 14.4582 14.4582 15.2024 15.2024 15.8682 15.8682 15.9734 15.9734 17.1804 17.1804 17.2522 17.2522 17.3814 17.3814 17.8236 17.8236 17.9147 17.9147 17.9218 17.9218 18.2000 18.2000 18.7424 18.7424 19.2985 19.2985 19.9900 19.9900 20.0174 20.0174 20.4996 20.4996 20.9286 20.9286 20.9821 20.9821 21.3197 21.3197 21.4658 21.4658 22.5915 22.5915 23.4115 23.4115 23.4489 23.4489 23.4702 23.4702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2045 ( 12818 PWs) bands (ev): -52.1169 -52.1169 -52.1169 -52.1169 -52.0888 -52.0888 -52.0886 -52.0886 -24.9096 -24.9096 -24.9080 -24.9080 -24.8777 -24.8777 -24.8752 -24.8752 -21.8232 -21.8232 -21.8153 -21.8153 -21.8077 -21.8077 -21.7987 -21.7987 -21.7683 -21.7683 -21.7616 -21.7616 -21.7513 -21.7513 -21.7430 -21.7430 7.6267 7.6267 7.8747 7.8747 8.4474 8.4474 8.7814 8.7814 10.1832 10.1832 10.7611 10.7611 11.4658 11.4658 12.1141 12.1141 12.2119 12.2119 12.3050 12.3050 12.6994 12.6994 12.9491 12.9491 13.0068 13.0068 13.3406 13.3406 13.8380 13.8380 13.8554 13.8554 14.1744 14.1744 14.2414 14.2414 14.5816 14.5816 14.6531 14.6531 14.7102 14.7102 15.0255 15.0255 15.6494 15.6494 15.7657 15.7657 17.1810 17.1810 17.3308 17.3308 17.4816 17.4816 17.6215 17.6215 17.8787 17.8787 18.1294 18.1294 18.1928 18.1928 18.4356 18.4356 18.8646 18.8646 19.7958 19.7958 19.9324 19.9324 20.6237 20.6237 20.9059 20.9059 20.9728 20.9728 21.4772 21.4772 22.2136 22.2136 22.3551 22.3551 23.2459 23.2459 23.3991 23.3991 23.4468 23.4468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12805 PWs) bands (ev): -52.1176 -52.1176 -52.1168 -52.1168 -52.0887 -52.0887 -52.0886 -52.0886 -24.9127 -24.9127 -24.9082 -24.9082 -24.8782 -24.8782 -24.8682 -24.8682 -21.8212 -21.8212 -21.8180 -21.8180 -21.8045 -21.8045 -21.7961 -21.7961 -21.7686 -21.7686 -21.7592 -21.7592 -21.7546 -21.7546 -21.7389 -21.7389 6.1517 6.1517 8.2577 8.2577 8.5048 8.5048 9.9932 9.9932 10.0678 10.0678 11.0351 11.0351 11.7690 11.7690 11.8259 11.8259 12.1089 12.1089 12.2158 12.2158 12.9837 12.9837 13.1805 13.1805 13.5680 13.5680 13.7035 13.7035 13.9122 13.9122 14.1328 14.1328 14.2209 14.2209 14.3600 14.3600 14.4365 14.4365 14.6577 14.6577 14.7328 14.7328 15.5629 15.5629 15.6626 15.6626 15.9399 15.9399 16.1152 16.1152 16.4114 16.4114 16.7197 16.7197 17.0444 17.0444 17.4231 17.4231 17.4733 17.4733 18.1307 18.1307 18.6645 18.6645 19.0640 19.0640 19.1115 19.1115 20.5177 20.5177 20.6500 20.6500 20.8494 20.8494 21.3690 21.3690 21.5706 21.5706 21.6252 21.6252 22.7719 22.7719 23.1113 23.1113 23.2718 23.2718 23.3956 23.3956 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2045 ( 12802 PWs) bands (ev): -52.1174 -52.1174 -52.1170 -52.1170 -52.0886 -52.0886 -52.0886 -52.0886 -24.9119 -24.9119 -24.9096 -24.9096 -24.8754 -24.8754 -24.8704 -24.8704 -21.8223 -21.8223 -21.8174 -21.8174 -21.8028 -21.8028 -21.7963 -21.7963 -21.7693 -21.7693 -21.7624 -21.7624 -21.7497 -21.7497 -21.7410 -21.7410 6.4299 6.4299 7.2224 7.2224 9.4519 9.4519 10.1593 10.1593 10.4379 10.4379 10.4972 10.4972 11.2973 11.2973 11.7297 11.7297 12.4837 12.4837 12.5668 12.5668 12.8522 12.8522 12.8840 12.8840 13.5372 13.5372 13.6297 13.6297 13.8041 13.8041 14.0240 14.0240 14.2675 14.2675 14.4451 14.4451 14.7751 14.7751 14.8398 14.8398 14.8799 14.8799 15.2411 15.2411 15.3270 15.3270 15.5005 15.5005 16.4034 16.4034 16.7725 16.7725 17.0322 17.0322 17.3451 17.3451 17.5779 17.5779 17.6428 17.6428 18.1074 18.1074 18.5415 18.5415 18.8849 18.8849 18.9459 18.9459 19.2324 19.2324 19.5596 19.5596 21.7908 21.7908 21.8828 21.8828 21.9358 21.9358 22.3428 22.3428 22.7921 22.7921 22.8777 22.8777 23.2611 23.2611 23.5816 23.5816 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 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 ( 12813 PWs) bands (ev): -52.1171 -52.1171 -52.1168 -52.1168 -52.0889 -52.0889 -52.0885 -52.0885 -24.9096 -24.9096 -24.9080 -24.9080 -24.8791 -24.8791 -24.8739 -24.8739 -21.8241 -21.8241 -21.8164 -21.8164 -21.8096 -21.8096 -21.7906 -21.7906 -21.7756 -21.7756 -21.7574 -21.7574 -21.7532 -21.7532 -21.7422 -21.7422 7.0836 7.0836 8.2113 8.2113 9.1138 9.1138 9.2909 9.2909 9.9719 9.9719 10.2470 10.2470 10.8169 10.8169 11.5874 11.5874 11.6115 11.6115 12.5008 12.5008 13.2597 13.2597 13.5085 13.5085 13.5466 13.5466 13.6190 13.6190 13.8305 13.8305 13.8758 13.8758 14.0353 14.0353 14.2306 14.2306 14.3585 14.3585 14.3901 14.3901 14.5424 14.5424 15.2460 15.2460 15.7423 15.7423 15.9371 15.9371 17.0849 17.0849 17.1271 17.1271 17.2231 17.2231 17.4463 17.4463 17.7112 17.7112 18.2124 18.2124 18.3495 18.3495 19.2599 19.2599 19.3462 19.3462 19.5853 19.5853 20.1493 20.1493 20.5784 20.5784 20.6538 20.6538 21.0555 21.0555 21.3291 21.3291 21.9061 21.9061 22.1092 22.1092 22.9362 22.9362 23.2585 23.2585 23.5456 23.5456 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2045 ( 12826 PWs) bands (ev): -52.1170 -52.1170 -52.1169 -52.1169 -52.0888 -52.0888 -52.0886 -52.0886 -24.9093 -24.9093 -24.9084 -24.9084 -24.8778 -24.8778 -24.8752 -24.8752 -21.8228 -21.8228 -21.8161 -21.8161 -21.8097 -21.8097 -21.7949 -21.7949 -21.7722 -21.7722 -21.7581 -21.7581 -21.7517 -21.7517 -21.7437 -21.7437 7.3369 7.3369 7.9886 7.9886 8.7319 8.7319 9.2688 9.2688 9.8981 9.8981 10.5143 10.5143 10.9312 10.9312 11.5786 11.5786 12.2511 12.2511 12.4905 12.4905 12.9045 12.9045 13.1886 13.1886 13.3201 13.3201 13.4503 13.4503 13.7180 13.7180 13.9634 13.9634 14.1903 14.1903 14.3528 14.3528 14.6202 14.6202 14.7278 14.7278 14.8134 14.8134 15.1817 15.1817 15.5715 15.5715 15.6268 15.6268 17.1257 17.1257 17.2777 17.2777 17.3839 17.3839 17.4722 17.4722 17.6924 17.6924 17.9788 17.9788 18.3609 18.3609 18.6624 18.6624 18.9360 18.9360 19.2366 19.2366 19.9647 19.9647 20.2420 20.2420 21.2508 21.2508 21.6763 21.6763 21.9350 21.9350 22.2716 22.2716 22.5076 22.5076 22.9437 22.9437 23.0055 23.0055 23.3216 23.3216 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12819 PWs) bands (ev): -52.1168 -52.1168 -52.1168 -52.1168 -52.0889 -52.0889 -52.0884 -52.0884 -24.9081 -24.9081 -24.9081 -24.9081 -24.8793 -24.8793 -24.8761 -24.8761 -21.8215 -21.8215 -21.8166 -21.8166 -21.8147 -21.8147 -21.7898 -21.7898 -21.7774 -21.7774 -21.7530 -21.7530 -21.7505 -21.7505 -21.7484 -21.7484 7.9163 7.9163 7.9211 7.9211 8.6622 8.6622 10.0014 10.0014 10.0358 10.0358 10.3077 10.3077 10.3138 10.3138 10.6880 10.6880 10.9134 10.9134 12.8446 12.8446 13.4938 13.4938 13.5347 13.5347 13.5965 13.5965 13.6033 13.6033 13.8152 13.8152 13.8831 13.8831 14.2585 14.2585 14.2752 14.2752 14.3049 14.3049 14.4812 14.4812 14.6739 14.6739 15.2652 15.2652 15.3018 15.3018 15.9240 15.9240 17.1574 17.1574 17.3851 17.3851 17.4526 17.4526 17.4989 17.4989 17.5847 17.5847 18.8843 18.8843 18.9303 18.9303 19.4357 19.4357 19.4897 19.4897 19.8078 19.8078 19.8808 19.8808 20.5493 20.5493 20.6363 20.6363 20.7015 20.7015 21.2174 21.2174 21.2283 21.2283 22.3440 22.3440 22.3636 22.3636 22.8987 22.8987 23.1777 23.1777 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 0.6607 0.6607 0.0356 0.0356 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2045 ( 12843 PWs) bands (ev): -52.1168 -52.1168 -52.1168 -52.1168 -52.0888 -52.0888 -52.0886 -52.0886 -24.9082 -24.9082 -24.9081 -24.9081 -24.8785 -24.8785 -24.8769 -24.8769 -21.8208 -21.8208 -21.8166 -21.8166 -21.8152 -21.8152 -21.7898 -21.7898 -21.7774 -21.7774 -21.7533 -21.7533 -21.7506 -21.7506 -21.7484 -21.7484 8.0927 8.0927 8.0930 8.0930 8.9464 8.9464 9.1588 9.1588 9.1891 9.1891 9.7298 9.7298 11.2576 11.2576 11.2673 11.2673 11.8280 11.8280 12.5510 12.5510 13.0455 13.0455 13.0460 13.0460 13.6277 13.6277 13.6635 13.6635 13.7505 13.7505 13.8057 13.8057 14.3005 14.3005 14.4127 14.4127 14.7151 14.7151 14.7449 14.7449 14.9830 14.9830 15.1984 15.1984 15.2416 15.2416 15.6193 15.6193 17.3574 17.3574 17.3953 17.3953 17.5328 17.5328 17.6810 17.6810 17.6838 17.6838 17.9965 17.9965 18.0645 18.0645 18.6747 18.6747 19.4175 19.4175 19.5008 19.5008 20.4807 20.4807 20.6081 20.6081 20.6285 20.6285 21.0789 21.0789 22.4216 22.4216 22.5137 22.5137 22.5240 22.5240 22.6550 22.6550 22.6603 22.6603 22.8094 22.8094 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 0.8811 0.8811 0.0161 0.0161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 19.4448 ev ! total energy = -812.69930033 Ry Harris-Foulkes estimate = -812.69930033 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -283.74448405 Ry hartree contribution = 211.35343163 Ry xc contribution = -117.85238837 Ry ewald contribution = -622.45578886 Ry smearing contrib. (-TS) = -0.00007067 Ry convergence has been achieved in 11 iterations Writing output data file Al3Ru.save init_run : 4.81s CPU 4.93s WALL ( 1 calls) electrons : 132.54s CPU 133.47s WALL ( 1 calls) Called by init_run: wfcinit : 4.26s CPU 4.33s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 115.52s CPU 116.26s WALL ( 11 calls) sum_band : 14.94s CPU 15.09s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.06s WALL ( 12 calls) newd : 2.08s CPU 2.09s WALL ( 12 calls) mix_rho : 0.07s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.60s CPU 0.62s WALL ( 322 calls) cegterg : 106.65s CPU 107.35s WALL ( 154 calls) Called by sum_band: sum_band:bec : 2.27s CPU 2.25s WALL ( 154 calls) addusdens : 0.45s CPU 0.46s WALL ( 11 calls) Called by *egterg: h_psi : 67.40s CPU 67.87s WALL ( 696 calls) s_psi : 10.88s CPU 10.83s WALL ( 696 calls) g_psi : 0.16s CPU 0.15s WALL ( 528 calls) cdiaghg : 18.13s CPU 18.37s WALL ( 682 calls) cegterg:over : 4.74s CPU 4.75s WALL ( 528 calls) cegterg:upda : 4.16s CPU 4.18s WALL ( 528 calls) cegterg:last : 1.44s CPU 1.43s WALL ( 154 calls) cdiaghg:chol : 1.12s CPU 1.14s WALL ( 682 calls) cdiaghg:inve : 0.83s CPU 0.87s WALL ( 682 calls) cdiaghg:para : 1.51s CPU 1.55s WALL ( 1364 calls) Called by h_psi: h_psi:vloc : 47.87s CPU 48.30s WALL ( 696 calls) h_psi:vnl : 19.20s CPU 19.25s WALL ( 696 calls) add_vuspsi : 10.27s CPU 10.32s WALL ( 696 calls) General routines calbec : 11.94s CPU 11.98s WALL ( 850 calls) fft : 0.10s CPU 0.09s WALL ( 224 calls) fftw : 53.29s CPU 53.79s WALL ( 247832 calls) Parallel routines fft_scatter : 16.24s CPU 16.36s WALL ( 248056 calls) PWSCF : 2m21.43s CPU 2m23.82s WALL This run was terminated on: 18:34: 1 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=