Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15: 3 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 35 10 2844 1735 262 Max 51 36 11 2850 1756 271 Sum 1801 1285 367 102541 62809 9513 bravais-lattice index = 14 lattice parameter (alat) = 9.9211 a.u. unit-cell volume = 1399.7985 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 9.921061 celldm(2)= 1.000000 celldm(3)= 1.655238 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 1.655238 ) 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 0.604143 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 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 Hf 12.00 178.49000 Hf( 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 ) ( 0.8276190 ) 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 ) ( 0.8276190 ) 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 ) ( 0.8276190 ) 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 ) ( 0.8276190 ) 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 ) ( 0.8276190 ) 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 ) ( 0.8276190 ) 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 ) ( 0.8276190 ) 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 ) ( 0.8276190 ) 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 ) ( 0.8276190 ) 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 ) ( 0.8276190 ) 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 ) ( 0.8276190 ) 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 ) ( 0.8276190 ) 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 0.2013809), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2013809), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2013809), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2013809), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2013809), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2013809), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2013809), 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: 102541 G-vectors FFT dimensions: ( 54, 54, 90) Smooth grid: 62809 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.60 Mb ( 454, 86) NL pseudopotentials 1.41 Mb ( 227, 408) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 2850) G-vector shells 0.01 Mb ( 1331) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.38 Mb ( 454, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.07 Mb ( 408, 2, 86) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 71.97464, renormalised to 72.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 53.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.83E-04, avg # of iterations = 4.0 total cpu time spent up to now is 17.7 secs total energy = -541.25850537 Ry Harris-Foulkes estimate = -541.42603198 Ry estimated scf accuracy < 0.26623017 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-04, avg # of iterations = 4.1 total cpu time spent up to now is 24.9 secs total energy = -541.25748132 Ry Harris-Foulkes estimate = -541.46880393 Ry estimated scf accuracy < 0.48167605 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-04, avg # of iterations = 3.4 total cpu time spent up to now is 30.6 secs total energy = -541.35526704 Ry Harris-Foulkes estimate = -541.35927482 Ry estimated scf accuracy < 0.01166291 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-05, avg # of iterations = 5.6 total cpu time spent up to now is 37.3 secs total energy = -541.35834010 Ry Harris-Foulkes estimate = -541.35927975 Ry estimated scf accuracy < 0.00191621 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-06, avg # of iterations = 4.7 total cpu time spent up to now is 43.3 secs total energy = -541.35877672 Ry Harris-Foulkes estimate = -541.35880502 Ry estimated scf accuracy < 0.00007371 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 4.1 total cpu time spent up to now is 49.5 secs total energy = -541.35881080 Ry Harris-Foulkes estimate = -541.35881233 Ry estimated scf accuracy < 0.00000446 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-09, avg # of iterations = 3.4 total cpu time spent up to now is 55.0 secs total energy = -541.35881166 Ry Harris-Foulkes estimate = -541.35881189 Ry estimated scf accuracy < 0.00000051 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-10, avg # of iterations = 3.9 total cpu time spent up to now is 61.0 secs total energy = -541.35881184 Ry Harris-Foulkes estimate = -541.35881186 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-11, avg # of iterations = 2.6 total cpu time spent up to now is 66.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7837 PWs) bands (ev): -50.3418 -50.3418 -50.3345 -50.3345 -50.3173 -50.3173 -50.3100 -50.3100 -24.7049 -24.7049 -24.6796 -24.6796 -24.6219 -24.6219 -24.5947 -24.5947 -17.0779 -17.0779 -17.0530 -17.0530 -17.0446 -17.0446 -16.9599 -16.9599 -16.9143 -16.9143 -16.8247 -16.8247 -16.8240 -16.8240 -16.7998 -16.7998 0.8779 0.8779 2.4388 2.4388 3.6350 3.6350 6.3964 6.3964 7.0305 7.0305 7.0539 7.0539 7.1663 7.1663 7.9066 7.9066 8.2825 8.2825 8.2880 8.2880 8.3635 8.3635 8.4815 8.4815 8.5215 8.5215 8.5637 8.5637 8.9192 8.9192 9.1885 9.1885 9.2577 9.2577 10.0722 10.0722 10.4422 10.4422 10.5826 10.5826 11.0136 11.0136 11.7562 11.7562 12.5264 12.5264 12.7487 12.7487 12.9537 12.9537 13.3507 13.3507 13.5999 13.5999 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 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 0.2014 ( 7818 PWs) bands (ev): -50.3403 -50.3403 -50.3368 -50.3368 -50.3150 -50.3150 -50.3115 -50.3115 -24.6997 -24.6997 -24.6876 -24.6876 -24.6133 -24.6133 -24.6002 -24.6002 -17.0721 -17.0721 -17.0596 -17.0596 -17.0308 -17.0308 -16.9942 -16.9942 -16.8787 -16.8787 -16.8393 -16.8393 -16.8180 -16.8180 -16.8055 -16.8055 1.1137 1.1137 1.7746 1.7746 4.6293 4.6293 6.1035 6.1035 7.0015 7.0015 7.1048 7.1048 7.2012 7.2012 7.2163 7.2163 7.6639 7.6639 7.6822 7.6822 8.4771 8.4771 8.6371 8.6371 8.7581 8.7581 8.9544 8.9544 9.2963 9.2963 9.3487 9.3487 9.6254 9.6254 9.8468 9.8468 10.1239 10.1239 10.1889 10.1889 11.5542 11.5542 12.1296 12.1296 12.9241 12.9241 13.1702 13.1702 13.2116 13.2116 13.2150 13.2150 13.6817 13.6826 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 0.0000 0.0000 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 ( 7831 PWs) bands (ev): -50.3403 -50.3403 -50.3330 -50.3330 -50.3188 -50.3188 -50.3115 -50.3115 -24.6999 -24.6999 -24.6751 -24.6751 -24.6268 -24.6268 -24.5999 -24.5999 -17.0742 -17.0742 -17.0534 -17.0534 -17.0435 -17.0435 -16.9491 -16.9491 -16.9256 -16.9256 -16.8301 -16.8301 -16.8207 -16.8207 -16.8036 -16.8036 1.0905 1.0905 2.5826 2.5826 3.8457 3.8457 5.3460 5.3460 6.2101 6.2101 7.0037 7.0037 7.6329 7.6329 7.7992 7.7992 7.8434 7.8434 7.9633 7.9633 8.0343 8.0343 8.6587 8.6587 8.7627 8.7627 9.2328 9.2328 9.2947 9.2947 9.4476 9.4476 9.6887 9.6887 10.0684 10.0684 10.5845 10.5845 10.7747 10.7747 11.7548 11.7548 12.0134 12.0134 12.1235 12.1235 12.5760 12.5760 12.7189 12.7189 12.9946 12.9946 13.3137 13.3137 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 0.0000 0.0000 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 0.2014 ( 7846 PWs) bands (ev): -50.3389 -50.3389 -50.3354 -50.3354 -50.3164 -50.3164 -50.3129 -50.3129 -24.6951 -24.6951 -24.6832 -24.6832 -24.6182 -24.6182 -24.6053 -24.6053 -17.0706 -17.0706 -17.0600 -17.0600 -17.0274 -17.0274 -16.9887 -16.9887 -16.8853 -16.8853 -16.8451 -16.8451 -16.8168 -16.8168 -16.8067 -16.8067 1.3200 1.3200 1.9593 1.9593 4.7720 4.7720 5.4831 5.4831 6.0142 6.0142 6.5420 6.5420 7.1330 7.1330 7.4417 7.4417 7.7678 7.7678 8.0481 8.0481 8.3690 8.3690 8.7396 8.7396 8.7827 8.7827 9.0607 9.0607 9.4622 9.4622 9.6625 9.6625 9.6655 9.6655 10.2535 10.2535 10.3212 10.3212 10.5287 10.5287 11.8931 11.8931 12.2193 12.2193 12.6240 12.6240 12.7551 12.7551 12.9042 12.9042 13.3441 13.3441 13.5273 13.5273 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 0.0000 0.0000 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 ( 7863 PWs) bands (ev): -50.3366 -50.3366 -50.3293 -50.3293 -50.3225 -50.3225 -50.3152 -50.3152 -24.6875 -24.6875 -24.6626 -24.6626 -24.6399 -24.6399 -24.6134 -24.6134 -17.0759 -17.0759 -17.0438 -17.0438 -17.0359 -17.0359 -16.9490 -16.9490 -16.9281 -16.9281 -16.8419 -16.8419 -16.8315 -16.8315 -16.7985 -16.7985 1.6823 1.6823 2.9813 2.9813 4.1359 4.1359 4.3925 4.3925 4.9965 4.9965 6.9335 6.9335 7.0690 7.0690 7.1157 7.1157 7.2041 7.2041 7.7395 7.7395 8.3243 8.3243 9.0051 9.0051 9.3320 9.3320 9.6846 9.6846 9.7967 9.7967 9.9413 9.9413 10.2324 10.2324 10.7113 10.7113 10.8034 10.8034 10.9863 10.9863 11.5538 11.5538 11.9318 11.9318 12.1677 12.1677 12.4029 12.4029 12.4575 12.4575 13.1491 13.1491 13.2808 13.2808 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 0.0000 0.0000 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 0.2014 ( 7863 PWs) bands (ev): -50.3354 -50.3354 -50.3320 -50.3320 -50.3198 -50.3198 -50.3165 -50.3165 -24.6833 -24.6833 -24.6719 -24.6719 -24.6300 -24.6300 -24.6182 -24.6182 -17.0720 -17.0720 -17.0586 -17.0586 -17.0137 -17.0137 -16.9778 -16.9778 -16.8992 -16.8992 -16.8633 -16.8633 -16.8169 -16.8169 -16.8030 -16.8030 1.8919 1.8919 2.4659 2.4659 4.2847 4.2847 4.6968 4.6968 5.3000 5.3000 6.6243 6.6243 7.0070 7.0070 7.0367 7.0367 7.1397 7.1397 7.5527 7.5527 8.1698 8.1698 9.0991 9.0991 9.2150 9.2150 9.5161 9.5161 9.6957 9.6957 10.2537 10.2537 10.3088 10.3088 10.6091 10.6091 10.7439 10.7439 11.0196 11.0196 11.7878 11.7878 12.1468 12.1468 12.3178 12.3178 12.4265 12.4265 12.7687 12.7687 13.0720 13.0720 13.4853 13.4853 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 0.0000 0.0000 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 ( 7860 PWs) bands (ev): -50.3336 -50.3336 -50.3263 -50.3263 -50.3255 -50.3255 -50.3182 -50.3182 -24.6776 -24.6776 -24.6523 -24.6523 -24.6502 -24.6502 -24.6240 -24.6240 -17.0794 -17.0794 -17.0342 -17.0342 -17.0294 -17.0294 -16.9636 -16.9636 -16.9161 -16.9161 -16.8487 -16.8487 -16.8411 -16.8411 -16.7940 -16.7940 2.2683 2.2683 3.1567 3.1567 3.5690 3.5690 4.3158 4.3158 4.8191 4.8191 6.5410 6.5410 6.7888 6.7888 6.9570 6.9570 7.0089 7.0089 7.6801 7.6801 8.5923 8.5923 8.9956 8.9956 9.2207 9.2207 9.8087 9.8087 10.1976 10.1976 10.3500 10.3500 10.3551 10.3551 10.9625 10.9625 11.0781 11.0781 11.3412 11.3412 11.3492 11.3492 11.5441 11.5441 11.8715 11.8715 12.0197 12.0197 12.8934 12.8934 13.3150 13.3150 13.4812 13.4812 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 0.9822 0.9822 0.9683 0.9683 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 0.2014 ( 7856 PWs) bands (ev): -50.3326 -50.3326 -50.3298 -50.3298 -50.3220 -50.3220 -50.3192 -50.3192 -24.6741 -24.6741 -24.6646 -24.6646 -24.6377 -24.6377 -24.6276 -24.6276 -17.0742 -17.0742 -17.0571 -17.0571 -17.0026 -17.0026 -16.9731 -16.9731 -16.9059 -16.9059 -16.8761 -16.8761 -16.8177 -16.8177 -16.7997 -16.7997 2.4468 2.4468 2.9229 2.9229 3.5409 3.5409 4.0136 4.0136 5.5977 5.5977 6.3569 6.3569 6.9694 6.9694 6.9995 6.9995 7.1492 7.1492 7.2996 7.2996 7.7970 7.7970 9.0905 9.0905 9.3782 9.3782 9.6724 9.6724 9.8330 9.8330 10.5059 10.5059 10.6230 10.6230 10.8886 10.8886 10.9864 10.9864 11.1542 11.1542 11.9609 11.9609 12.0425 12.0425 12.0852 12.0852 12.1368 12.1368 12.6126 12.6126 13.2771 13.2771 13.4028 13.4028 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 0.0000 0.0000 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 ( 7839 PWs) bands (ev): -50.3377 -50.3377 -50.3304 -50.3304 -50.3214 -50.3214 -50.3141 -50.3141 -24.6912 -24.6912 -24.6661 -24.6661 -24.6359 -24.6359 -24.6096 -24.6096 -17.0770 -17.0770 -17.0490 -17.0490 -17.0333 -17.0333 -16.9406 -16.9406 -16.9357 -16.9357 -16.8421 -16.8421 -16.8274 -16.8274 -16.7982 -16.7982 1.4940 1.4940 2.8593 2.8593 4.2261 4.2261 4.5351 4.5351 5.3207 5.3207 6.4956 6.4956 6.6639 6.6639 7.3861 7.3861 8.1949 8.1949 8.2996 8.2996 8.5824 8.5824 8.6813 8.6813 8.7812 8.7812 9.3856 9.3856 9.6561 9.6561 9.8135 9.8135 9.9553 9.9553 10.5594 10.5594 10.5656 10.5656 11.4395 11.4395 11.6169 11.6169 11.7437 11.7437 12.3236 12.3236 12.6505 12.6505 12.7807 12.7807 12.8441 12.8441 12.9095 12.9095 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 0.0385 0.0385 0.0000 0.0000 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 0.2014 ( 7869 PWs) bands (ev): -50.3364 -50.3364 -50.3330 -50.3330 -50.3188 -50.3188 -50.3154 -50.3154 -24.6868 -24.6868 -24.6752 -24.6752 -24.6268 -24.6268 -24.6145 -24.6145 -17.0776 -17.0776 -17.0501 -17.0501 -17.0220 -17.0220 -16.9774 -16.9774 -16.8992 -16.8992 -16.8516 -16.8516 -16.8284 -16.8284 -16.7974 -16.7974 1.7106 1.7106 2.3072 2.3072 4.7015 4.7015 4.8991 4.8991 5.3420 5.3420 6.3418 6.3418 6.4193 6.4193 7.0211 7.0211 7.8144 7.8144 8.5008 8.5008 8.5768 8.5768 8.7442 8.7442 8.9559 8.9559 9.0520 9.0520 9.5983 9.5983 9.8939 9.8939 10.1346 10.1346 10.6267 10.6267 10.6958 10.6958 10.9258 10.9258 11.9388 11.9388 11.9782 11.9782 12.4716 12.4716 12.5710 12.5710 12.9275 12.9275 13.0738 13.0738 13.4691 13.4691 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 0.0000 0.0000 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 ( 7870 PWs) bands (ev): -50.3336 -50.3336 -50.3263 -50.3263 -50.3255 -50.3255 -50.3182 -50.3182 -24.6777 -24.6777 -24.6524 -24.6524 -24.6501 -24.6501 -24.6240 -24.6240 -17.0863 -17.0863 -17.0356 -17.0356 -17.0193 -17.0193 -16.9530 -16.9530 -16.9268 -16.9268 -16.8550 -16.8550 -16.8425 -16.8425 -16.7882 -16.7882 2.1629 2.1629 3.2938 3.2938 3.7118 3.7118 4.4123 4.4123 4.7595 4.7595 5.8953 5.8953 6.2059 6.2059 6.8456 6.8456 8.2465 8.2465 8.2758 8.2758 8.5820 8.5820 8.7036 8.7036 9.5260 9.5260 9.5911 9.5911 10.0805 10.0805 10.1577 10.1577 10.4380 10.4380 10.5437 10.5437 10.8803 10.8803 10.9972 10.9972 11.3969 11.3969 11.8768 11.8768 12.2986 12.2986 12.5172 12.5172 12.7336 12.7336 12.8889 12.8889 13.2535 13.2535 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 0.4795 0.4795 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 0.2014 ( 7870 PWs) bands (ev): -50.3326 -50.3326 -50.3298 -50.3298 -50.3220 -50.3220 -50.3192 -50.3192 -24.6742 -24.6742 -24.6645 -24.6645 -24.6378 -24.6378 -24.6277 -24.6277 -17.0869 -17.0869 -17.0388 -17.0388 -17.0118 -17.0118 -16.9588 -16.9588 -16.9208 -16.9208 -16.8637 -16.8637 -16.8385 -16.8385 -16.7874 -16.7874 2.3525 2.3525 2.8686 2.8686 3.8458 3.8458 4.2276 4.2276 5.5222 5.5222 5.7681 5.7681 5.9539 5.9539 7.0752 7.0752 7.6419 7.6419 8.3422 8.3422 8.5231 8.5231 8.6815 8.6815 9.2258 9.2258 9.6082 9.6082 9.9619 9.9619 10.0278 10.0278 10.4648 10.4648 10.7668 10.7668 11.1106 11.1106 11.2117 11.2117 11.5744 11.5744 11.9113 11.9113 12.1196 12.1196 12.5564 12.5564 12.9124 12.9124 13.0794 13.0795 13.2848 13.2848 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 0.0000 0.0000 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 ( 7869 PWs) bands (ev): -50.3296 -50.3296 -50.3296 -50.3296 -50.3223 -50.3223 -50.3223 -50.3223 -24.6644 -24.6644 -24.6638 -24.6638 -24.6385 -24.6385 -24.6379 -24.6379 -17.0934 -17.0934 -17.0339 -17.0339 -17.0019 -17.0019 -16.9460 -16.9460 -16.9365 -16.9365 -16.8697 -16.8697 -16.8447 -16.8447 -16.7814 -16.7814 2.4951 2.4951 3.6286 3.6286 3.7212 3.7212 3.7960 3.7960 4.9427 4.9427 5.5617 5.5617 5.5814 5.5814 7.2234 7.2234 7.3627 7.3627 8.7743 8.7743 9.2588 9.2588 9.4325 9.4325 9.5043 9.5043 9.6260 9.6260 9.8466 9.8466 9.8553 9.8553 10.4249 10.4249 10.6206 10.6206 10.6406 10.6406 11.3744 11.3744 11.7155 11.7155 11.8484 11.8484 11.9536 11.9536 12.0195 12.0195 12.3096 12.3096 13.1765 13.1768 13.4101 13.4103 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 0.8276 0.8276 0.0000 0.0000 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 0.2014 ( 7869 PWs) bands (ev): -50.3296 -50.3296 -50.3296 -50.3296 -50.3223 -50.3223 -50.3223 -50.3223 -24.6642 -24.6642 -24.6636 -24.6636 -24.6387 -24.6387 -24.6381 -24.6381 -17.0950 -17.0950 -17.0310 -17.0310 -17.0013 -17.0013 -16.9446 -16.9446 -16.9372 -16.9372 -16.8704 -16.8704 -16.8489 -16.8489 -16.7792 -16.7792 2.6701 2.6701 3.1660 3.1660 3.8202 3.8202 3.8937 3.8937 5.2350 5.2350 5.2786 5.2786 5.7541 5.7541 7.2524 7.2524 7.8202 7.8202 7.9151 7.9151 9.1467 9.1467 9.1862 9.1862 9.5720 9.5720 9.6065 9.6065 9.7528 9.7528 9.9056 9.9056 10.3844 10.3844 10.4395 10.4395 11.3664 11.3664 11.4122 11.4122 11.6826 11.6826 11.7606 11.7606 11.8816 11.8816 12.1949 12.1949 12.2861 12.2861 13.2473 13.2473 14.0841 14.0844 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 0.8964 0.8964 0.2307 0.2307 0.0000 0.0000 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 11.3958 ev ! total energy = -541.35881185 Ry Harris-Foulkes estimate = -541.35881185 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -119.53672775 Ry hartree contribution = 86.03728288 Ry xc contribution = -187.41345487 Ry ewald contribution = -320.44564563 Ry smearing contrib. (-TS) = -0.00026648 Ry convergence has been achieved in 9 iterations Writing output data file HfAl2.save init_run : 2.74s CPU 2.86s WALL ( 1 calls) electrons : 59.43s CPU 59.99s WALL ( 1 calls) Called by init_run: wfcinit : 2.37s CPU 2.42s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 49.58s CPU 50.03s WALL ( 10 calls) sum_band : 8.19s CPU 8.25s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.05s WALL ( 10 calls) newd : 1.66s CPU 1.70s WALL ( 10 calls) mix_rho : 0.05s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.22s WALL ( 294 calls) cegterg : 45.87s CPU 46.21s WALL ( 140 calls) Called by sum_band: sum_band:bec : 1.92s CPU 1.90s WALL ( 140 calls) addusdens : 0.80s CPU 0.81s WALL ( 10 calls) Called by *egterg: h_psi : 30.09s CPU 30.36s WALL ( 701 calls) s_psi : 4.37s CPU 4.39s WALL ( 701 calls) g_psi : 0.05s CPU 0.06s WALL ( 547 calls) cdiaghg : 8.69s CPU 8.82s WALL ( 673 calls) cegterg:over : 1.65s CPU 1.61s WALL ( 547 calls) cegterg:upda : 1.49s CPU 1.52s WALL ( 547 calls) cegterg:last : 0.48s CPU 0.46s WALL ( 140 calls) cdiaghg:chol : 0.52s CPU 0.52s WALL ( 673 calls) cdiaghg:inve : 0.30s CPU 0.37s WALL ( 673 calls) cdiaghg:para : 0.66s CPU 0.67s WALL ( 1346 calls) Called by h_psi: h_psi:vloc : 22.48s CPU 22.66s WALL ( 701 calls) h_psi:vnl : 7.54s CPU 7.63s WALL ( 701 calls) add_vuspsi : 4.25s CPU 4.23s WALL ( 701 calls) General routines calbec : 4.42s CPU 4.56s WALL ( 841 calls) fft : 0.12s CPU 0.12s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 24.90s CPU 25.07s WALL ( 163164 calls) interpolate : 0.05s CPU 0.06s WALL ( 80 calls) Parallel routines fft_scatter : 8.18s CPU 8.27s WALL ( 163548 calls) PWSCF : 1m 5.36s CPU 1m 8.96s WALL This run was terminated on: 19:16:12 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=