Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15:11 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 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 136 82 23 5645 2642 390 Max 138 83 25 5647 2665 393 Sum 4927 2965 835 203241 95509 14119 bravais-lattice index = 14 lattice parameter (alat) = 16.6050 a.u. unit-cell volume = 2903.7348 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 39.0000 Ry charge density cutoff = 258.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 16.605022 celldm(2)= 1.000000 celldm(3)= 0.732332 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 0.732332 ) 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 1.365501 ) PseudoPot. # 1 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 PseudoPot. # 2 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Al 3.00 26.98150 Al( 1.00) Y 11.00 88.90590 Y( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3661659 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3661659 ) 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 ) ( 0.3661659 ) 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 ) ( 0.3661659 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3661659 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3661659 ) 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 ) ( 0.3661659 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3661659 ) 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 ) ( 0.3661659 ) 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 ) ( 0.3661659 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3661659 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3661659 ) 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3413753), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6827506), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3413753), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.6827506), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3413753), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.6827506), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 203241 G-vectors FFT dimensions: ( 90, 90, 64) Smooth grid: 95509 G-vectors FFT dimensions: ( 72, 72, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.59 Mb ( 676, 154) NL pseudopotentials 2.81 Mb ( 338, 544) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.04 Mb ( 5646) G-vector shells 0.02 Mb ( 2580) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.35 Mb ( 676, 616) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 2.56 Mb ( 544, 2, 154) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 127.94573, renormalised to 128.00000 Starting wfc are 308 randomized atomic wfcs total cpu time spent up to now is 8.6 secs per-process dynamical memory: 58.0 Mb Self-consistent Calculation iteration # 1 ecut= 39.00 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 = 7.25E-04, avg # of iterations = 2.0 total cpu time spent up to now is 24.7 secs total energy = -865.08830953 Ry Harris-Foulkes estimate = -865.78029213 Ry estimated scf accuracy < 0.95397252 Ry iteration # 2 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-04, avg # of iterations = 5.6 total cpu time spent up to now is 40.9 secs total energy = -863.72679161 Ry Harris-Foulkes estimate = -867.49463875 Ry estimated scf accuracy < 17.63404133 Ry iteration # 3 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-04, avg # of iterations = 5.4 total cpu time spent up to now is 56.6 secs total energy = -865.60525529 Ry Harris-Foulkes estimate = -865.67568222 Ry estimated scf accuracy < 0.23542517 Ry iteration # 4 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-04, avg # of iterations = 3.0 total cpu time spent up to now is 65.9 secs total energy = -865.64005078 Ry Harris-Foulkes estimate = -865.64711752 Ry estimated scf accuracy < 0.02106258 Ry iteration # 5 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-05, avg # of iterations = 4.7 total cpu time spent up to now is 77.2 secs total energy = -865.64401801 Ry Harris-Foulkes estimate = -865.64411979 Ry estimated scf accuracy < 0.00105587 Ry iteration # 6 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-07, avg # of iterations = 6.4 total cpu time spent up to now is 89.1 secs total energy = -865.64416414 Ry Harris-Foulkes estimate = -865.64420633 Ry estimated scf accuracy < 0.00013108 Ry iteration # 7 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 3.2 total cpu time spent up to now is 98.4 secs total energy = -865.64418741 Ry Harris-Foulkes estimate = -865.64418989 Ry estimated scf accuracy < 0.00000849 Ry iteration # 8 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-09, avg # of iterations = 4.4 total cpu time spent up to now is 110.2 secs total energy = -865.64419015 Ry Harris-Foulkes estimate = -865.64419050 Ry estimated scf accuracy < 0.00000084 Ry iteration # 9 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-10, avg # of iterations = 3.2 total cpu time spent up to now is 120.6 secs total energy = -865.64419034 Ry Harris-Foulkes estimate = -865.64419038 Ry estimated scf accuracy < 0.00000014 Ry iteration # 10 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 3.2 total cpu time spent up to now is 130.3 secs total energy = -865.64419037 Ry Harris-Foulkes estimate = -865.64419038 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-11, avg # of iterations = 2.8 total cpu time spent up to now is 139.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11965 PWs) bands (ev): -33.8656 -33.8656 -33.8506 -33.8506 -33.8506 -33.8506 -33.8486 -33.8486 -33.8428 -33.8428 -33.8428 -33.8428 -33.6468 -33.6468 -33.6459 -33.6459 -33.5682 -33.5682 -33.5680 -33.5680 -14.8656 -14.8656 -14.8642 -14.8642 -14.8453 -14.8453 -14.8411 -14.8411 -14.8391 -14.8391 -14.7945 -14.7945 -14.7574 -14.7574 -14.7558 -14.7558 -14.5759 -14.5759 -14.5476 -14.5476 -13.4924 -13.4924 -13.4754 -13.4754 -13.4496 -13.4496 -13.4415 -13.4415 -13.4320 -13.4320 -13.4285 -13.4285 -13.4274 -13.4274 -13.4014 -13.4014 -13.3983 -13.3983 -13.3969 -13.3969 -13.3755 -13.3755 -13.3688 -13.3688 -13.3087 -13.3087 -13.3077 -13.3077 -13.2148 -13.2148 -13.1872 -13.1872 -13.1250 -13.1250 -13.1249 -13.1249 -12.9297 -12.9297 -12.9295 -12.9295 2.1750 2.1750 3.9345 3.9345 3.9420 3.9420 4.4370 4.4370 4.4380 4.4380 4.6342 4.6342 5.5891 5.5891 6.3471 6.3471 6.5795 6.5795 6.5922 6.5922 6.6474 6.6474 7.0954 7.0954 7.1199 7.1199 7.5305 7.5305 7.5609 7.5609 8.0564 8.0564 8.0572 8.0572 8.2138 8.2138 8.3611 8.3611 8.3699 8.3699 8.4237 8.4237 8.5235 8.5235 8.6106 8.6106 8.6386 8.6386 8.6745 8.6745 8.7050 8.7050 8.7783 8.7783 8.8076 8.8076 8.8400 8.8400 9.2361 9.2361 9.2470 9.2470 9.5046 9.5046 9.6735 9.6735 10.0642 10.0642 10.0642 10.0642 10.3608 10.3608 10.3919 10.3919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9442 0.9442 0.6840 0.6840 0.1345 0.1345 0.0163 0.0163 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3414 ( 12000 PWs) bands (ev): -33.8631 -33.8631 -33.8511 -33.8511 -33.8495 -33.8495 -33.8495 -33.8495 -33.8440 -33.8440 -33.8440 -33.8440 -33.6353 -33.6353 -33.6348 -33.6348 -33.5799 -33.5799 -33.5796 -33.5796 -14.8615 -14.8615 -14.8615 -14.8615 -14.8451 -14.8451 -14.8425 -14.8425 -14.8389 -14.8389 -14.8020 -14.8020 -14.7180 -14.7180 -14.7116 -14.7116 -14.5905 -14.5905 -14.5661 -14.5661 -13.4935 -13.4935 -13.4790 -13.4790 -13.4531 -13.4531 -13.4342 -13.4342 -13.4293 -13.4293 -13.4169 -13.4169 -13.4119 -13.4119 -13.3854 -13.3854 -13.3749 -13.3749 -13.3645 -13.3645 -13.3631 -13.3631 -13.3495 -13.3495 -13.3315 -13.3315 -13.3044 -13.3044 -13.2045 -13.2045 -13.1815 -13.1815 -13.1411 -13.1411 -13.1356 -13.1356 -13.0198 -13.0198 -13.0184 -13.0184 2.4266 2.4266 4.0308 4.0308 4.0581 4.0581 4.0649 4.0649 4.4683 4.4683 4.4697 4.4697 5.9042 5.9042 6.3017 6.3017 6.3323 6.3323 6.8784 6.8784 6.8833 6.8833 6.9183 6.9183 6.9547 6.9547 7.6838 7.6838 7.9321 7.9321 7.9418 7.9418 7.9966 7.9966 8.0869 8.0869 8.0912 8.0912 8.2249 8.2249 8.3247 8.3247 8.3283 8.3283 8.6238 8.6238 8.6362 8.6362 8.6920 8.6920 8.7240 8.7240 8.7598 8.7598 8.8635 8.8635 9.1452 9.1452 9.1654 9.1654 9.5424 9.5424 9.7475 9.7475 9.7943 9.7943 9.9207 9.9207 10.1759 10.1759 10.1975 10.1975 10.3098 10.3098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8657 0.8657 0.7210 0.7210 0.0410 0.0410 0.0041 0.0041 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6828 ( 11976 PWs) bands (ev): -33.8570 -33.8570 -33.8570 -33.8570 -33.8467 -33.8467 -33.8467 -33.8467 -33.8467 -33.8467 -33.8467 -33.8467 -33.6076 -33.6076 -33.6076 -33.6076 -33.6074 -33.6074 -33.6074 -33.6074 -14.8540 -14.8540 -14.8540 -14.8540 -14.8519 -14.8519 -14.8519 -14.8519 -14.8207 -14.8207 -14.8207 -14.8207 -14.6415 -14.6415 -14.6415 -14.6415 -14.6260 -14.6260 -14.6260 -14.6260 -13.4904 -13.4904 -13.4904 -13.4904 -13.4384 -13.4384 -13.4384 -13.4384 -13.4264 -13.4264 -13.4264 -13.4264 -13.3756 -13.3756 -13.3756 -13.3756 -13.3597 -13.3597 -13.3597 -13.3597 -13.3436 -13.3436 -13.3436 -13.3436 -13.2116 -13.2116 -13.2116 -13.2116 -13.2021 -13.2021 -13.2021 -13.2021 -13.1769 -13.1769 -13.1769 -13.1769 -13.1599 -13.1599 -13.1599 -13.1599 3.1118 3.1118 3.1118 3.1118 4.3371 4.3371 4.3371 4.3371 4.3400 4.3400 4.3400 4.3400 6.3771 6.3771 6.3771 6.3771 6.4149 6.4149 6.4149 6.4149 6.6996 6.6996 6.6996 6.6996 7.4021 7.4021 7.4021 7.4021 7.8898 7.8898 7.8898 7.8898 8.1825 8.1825 8.1825 8.1825 8.1842 8.1842 8.1842 8.1842 8.4762 8.4762 8.4762 8.4762 8.4778 8.4778 8.4778 8.4778 8.6942 8.6942 8.6942 8.6942 8.8843 8.8843 8.8843 8.8843 8.9128 8.9128 8.9128 8.9128 9.9959 9.9959 9.9959 9.9959 10.0234 10.0234 10.0234 10.0234 10.1882 10.1882 10.1882 10.1883 10.2190 10.2190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0352 0.0352 0.0352 0.0352 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11920 PWs) bands (ev): -33.8648 -33.8648 -33.8512 -33.8512 -33.8506 -33.8506 -33.8486 -33.8486 -33.8429 -33.8429 -33.8427 -33.8427 -33.6465 -33.6465 -33.6461 -33.6461 -33.5682 -33.5682 -33.5681 -33.5681 -14.8680 -14.8680 -14.8651 -14.8651 -14.8475 -14.8475 -14.8433 -14.8433 -14.8375 -14.8375 -14.7863 -14.7863 -14.7570 -14.7570 -14.7564 -14.7564 -14.5707 -14.5707 -14.5545 -14.5545 -13.4889 -13.4889 -13.4742 -13.4742 -13.4639 -13.4639 -13.4541 -13.4541 -13.4399 -13.4399 -13.4298 -13.4298 -13.4235 -13.4235 -13.4087 -13.4087 -13.4015 -13.4015 -13.3668 -13.3668 -13.3626 -13.3626 -13.3523 -13.3523 -13.3134 -13.3134 -13.3123 -13.3123 -13.2103 -13.2103 -13.2014 -13.2014 -13.1262 -13.1262 -13.1261 -13.1261 -12.9302 -12.9302 -12.9296 -12.9296 2.4932 2.4932 3.3609 3.3609 3.7764 3.7764 4.2602 4.2602 4.4505 4.4505 4.8412 4.8412 5.8191 5.8191 6.4373 6.4373 6.4604 6.4604 6.6883 6.6883 7.0280 7.0280 7.1469 7.1469 7.4761 7.4761 7.4980 7.4980 7.6042 7.6042 7.7538 7.7538 7.7798 7.7798 8.1892 8.1892 8.2578 8.2578 8.3151 8.3151 8.3276 8.3276 8.4331 8.4331 8.4420 8.4420 8.6468 8.6468 8.6742 8.6742 8.6971 8.6971 8.7909 8.7909 9.1051 9.1051 9.1327 9.1327 9.2499 9.2499 9.4059 9.4059 9.4722 9.4722 9.9061 9.9061 9.9474 9.9474 10.1070 10.1070 10.2353 10.2353 10.5252 10.5265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5430 0.5430 0.1366 0.1366 0.0286 0.0286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3414 ( 11943 PWs) bands (ev): -33.8625 -33.8625 -33.8510 -33.8510 -33.8499 -33.8499 -33.8494 -33.8494 -33.8440 -33.8440 -33.8439 -33.8439 -33.6352 -33.6352 -33.6348 -33.6348 -33.5798 -33.5798 -33.5796 -33.5796 -14.8638 -14.8638 -14.8626 -14.8626 -14.8469 -14.8469 -14.8426 -14.8426 -14.8383 -14.8383 -14.7949 -14.7949 -14.7169 -14.7169 -14.7134 -14.7134 -14.5861 -14.5861 -14.5722 -14.5722 -13.4921 -13.4921 -13.4805 -13.4805 -13.4589 -13.4589 -13.4387 -13.4387 -13.4245 -13.4245 -13.4145 -13.4145 -13.4069 -13.4069 -13.3953 -13.3953 -13.3774 -13.3774 -13.3715 -13.3715 -13.3545 -13.3545 -13.3366 -13.3366 -13.3273 -13.3273 -13.3078 -13.3078 -13.2001 -13.2001 -13.1907 -13.1907 -13.1409 -13.1409 -13.1365 -13.1365 -13.0196 -13.0196 -13.0181 -13.0181 2.7321 2.7321 3.5483 3.5483 3.8822 3.8822 4.2314 4.2314 4.3130 4.3130 4.4703 4.4703 5.8682 5.8682 6.2546 6.2546 6.3871 6.3871 6.6614 6.6614 7.0305 7.0305 7.2724 7.2724 7.4991 7.4991 7.5921 7.5921 7.6963 7.6963 7.8348 7.8348 8.0221 8.0221 8.1829 8.1829 8.2019 8.2019 8.2372 8.2372 8.3179 8.3179 8.4091 8.4091 8.5029 8.5029 8.6188 8.6188 8.6702 8.6702 8.7138 8.7138 8.8235 8.8235 9.1076 9.1076 9.2896 9.2896 9.4412 9.4412 9.6359 9.6359 9.7011 9.7011 9.8288 9.8288 9.9550 9.9550 9.9916 9.9916 10.2625 10.2625 10.3511 10.3511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9026 0.9026 0.1750 0.1750 0.0085 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.6828 ( 11946 PWs) bands (ev): -33.8567 -33.8567 -33.8567 -33.8567 -33.8469 -33.8469 -33.8469 -33.8469 -33.8467 -33.8467 -33.8467 -33.8467 -33.6076 -33.6076 -33.6076 -33.6076 -33.6074 -33.6074 -33.6074 -33.6074 -14.8557 -14.8557 -14.8549 -14.8549 -14.8537 -14.8537 -14.8529 -14.8529 -14.8166 -14.8166 -14.8165 -14.8165 -14.6389 -14.6389 -14.6388 -14.6388 -14.6301 -14.6301 -14.6299 -14.6299 -13.4915 -13.4915 -13.4912 -13.4912 -13.4413 -13.4413 -13.4410 -13.4410 -13.4122 -13.4122 -13.4110 -13.4110 -13.3814 -13.3814 -13.3811 -13.3811 -13.3621 -13.3621 -13.3613 -13.3613 -13.3522 -13.3522 -13.3518 -13.3518 -13.2106 -13.2106 -13.2099 -13.2099 -13.2026 -13.2026 -13.2021 -13.2021 -13.1723 -13.1723 -13.1701 -13.1701 -13.1631 -13.1631 -13.1611 -13.1611 3.3745 3.3745 3.3747 3.3747 4.0045 4.0045 4.0048 4.0048 4.2222 4.2222 4.2225 4.2225 6.0917 6.0917 6.0987 6.0987 6.3421 6.3421 6.3494 6.3494 7.2803 7.2803 7.2808 7.2808 7.4542 7.4542 7.4546 7.4546 7.8607 7.8607 7.8619 7.8619 8.1297 8.1297 8.1344 8.1344 8.2937 8.2937 8.3104 8.3104 8.4507 8.4507 8.4639 8.4639 8.5728 8.5728 8.5761 8.5761 8.7433 8.7433 8.7441 8.7441 9.0710 9.0710 9.0827 9.0827 9.1697 9.1697 9.1830 9.1830 9.8642 9.8642 9.8742 9.8742 10.0901 10.0901 10.0951 10.0951 10.2327 10.2327 10.2490 10.2490 10.3214 10.3214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9964 0.9954 0.9954 0.0010 0.0010 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11910 PWs) bands (ev): -33.8644 -33.8644 -33.8510 -33.8510 -33.8510 -33.8510 -33.8486 -33.8486 -33.8428 -33.8428 -33.8428 -33.8428 -33.6462 -33.6462 -33.6462 -33.6462 -33.5681 -33.5681 -33.5681 -33.5681 -14.8675 -14.8675 -14.8673 -14.8673 -14.8486 -14.8486 -14.8415 -14.8415 -14.8396 -14.8396 -14.7821 -14.7821 -14.7568 -14.7568 -14.7567 -14.7567 -14.5631 -14.5631 -14.5630 -14.5630 -13.4858 -13.4858 -13.4727 -13.4727 -13.4665 -13.4665 -13.4592 -13.4592 -13.4535 -13.4535 -13.4305 -13.4305 -13.4187 -13.4187 -13.4113 -13.4113 -13.3963 -13.3963 -13.3633 -13.3633 -13.3518 -13.3518 -13.3413 -13.3413 -13.3184 -13.3184 -13.3154 -13.3154 -13.2116 -13.2116 -13.2061 -13.2061 -13.1269 -13.1269 -13.1266 -13.1266 -12.9303 -12.9303 -12.9296 -12.9296 2.9728 2.9728 2.9746 2.9746 3.4294 3.4294 4.0979 4.0979 4.7760 4.7760 4.7790 4.7790 6.1816 6.1816 6.4444 6.4444 6.4705 6.4705 6.6749 6.6749 6.6804 6.6804 7.4071 7.4071 7.4370 7.4370 7.4407 7.4407 7.6515 7.6515 7.6670 7.6670 7.9053 7.9053 7.9201 7.9201 8.3181 8.3181 8.3510 8.3510 8.4190 8.4190 8.4923 8.4923 8.4923 8.4923 8.5230 8.5230 8.6330 8.6330 8.7843 8.7843 8.7873 8.7873 8.9175 8.9175 9.2123 9.2123 9.4644 9.4644 9.4751 9.4751 9.7437 9.7437 9.8332 9.8332 9.8458 9.8458 10.0764 10.0764 10.3406 10.3406 10.3947 10.3947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7664 0.7664 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3414 ( 11928 PWs) bands (ev): -33.8621 -33.8621 -33.8510 -33.8510 -33.8498 -33.8498 -33.8498 -33.8498 -33.8440 -33.8440 -33.8440 -33.8440 -33.6350 -33.6350 -33.6350 -33.6350 -33.5797 -33.5797 -33.5797 -33.5797 -14.8640 -14.8640 -14.8640 -14.8640 -14.8456 -14.8456 -14.8444 -14.8444 -14.8384 -14.8384 -14.7913 -14.7913 -14.7154 -14.7154 -14.7153 -14.7153 -14.5796 -14.5796 -14.5795 -14.5795 -13.4913 -13.4913 -13.4824 -13.4824 -13.4571 -13.4571 -13.4409 -13.4409 -13.4260 -13.4260 -13.4181 -13.4181 -13.4071 -13.4071 -13.3929 -13.3929 -13.3733 -13.3733 -13.3711 -13.3711 -13.3538 -13.3538 -13.3414 -13.3414 -13.3166 -13.3166 -13.3116 -13.3116 -13.2010 -13.2010 -13.1926 -13.1926 -13.1412 -13.1412 -13.1368 -13.1368 -13.0192 -13.0192 -13.0183 -13.0183 3.1903 3.1903 3.1923 3.1923 3.5905 3.5905 4.1061 4.1061 4.4657 4.4657 4.4677 4.4677 6.0099 6.0099 6.3509 6.3509 6.3715 6.3715 6.7656 6.7656 6.7778 6.7778 6.8465 6.8465 7.7863 7.7863 7.8505 7.8505 7.8672 7.8672 7.9509 7.9509 7.9620 7.9620 8.1406 8.1406 8.1463 8.1463 8.1520 8.1520 8.4011 8.4011 8.4443 8.4443 8.5179 8.5179 8.5690 8.5690 8.6963 8.6963 8.9328 8.9328 8.9493 8.9493 8.9604 8.9604 9.3776 9.3776 9.6892 9.6892 9.6938 9.6938 9.7168 9.7168 9.7360 9.7360 9.7875 9.7875 10.0599 10.0599 10.1132 10.1132 10.1488 10.1488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9972 0.9972 0.0302 0.0302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.6828 ( 11952 PWs) bands (ev): -33.8566 -33.8566 -33.8566 -33.8566 -33.8469 -33.8469 -33.8469 -33.8469 -33.8469 -33.8469 -33.8469 -33.8469 -33.6075 -33.6075 -33.6075 -33.6075 -33.6075 -33.6075 -33.6075 -33.6075 -14.8551 -14.8551 -14.8551 -14.8551 -14.8548 -14.8548 -14.8548 -14.8548 -14.8146 -14.8146 -14.8146 -14.8146 -14.6348 -14.6348 -14.6348 -14.6348 -14.6347 -14.6347 -14.6347 -14.6347 -13.4920 -13.4920 -13.4920 -13.4920 -13.4413 -13.4413 -13.4413 -13.4413 -13.4021 -13.4021 -13.4021 -13.4021 -13.3852 -13.3852 -13.3852 -13.3852 -13.3629 -13.3629 -13.3629 -13.3629 -13.3581 -13.3581 -13.3581 -13.3581 -13.2102 -13.2102 -13.2102 -13.2102 -13.2011 -13.2011 -13.2011 -13.2011 -13.1685 -13.1685 -13.1685 -13.1685 -13.1637 -13.1637 -13.1637 -13.1637 3.7708 3.7708 3.7708 3.7708 3.7729 3.7729 3.7729 3.7729 3.9326 3.9326 3.9326 3.9326 6.1524 6.1524 6.1524 6.1524 6.6100 6.6100 6.6100 6.6100 6.6271 6.6271 6.6271 6.6271 7.9657 7.9657 7.9657 7.9657 7.9818 7.9818 7.9818 7.9818 8.1056 8.1056 8.1056 8.1056 8.4034 8.4034 8.4034 8.4034 8.4273 8.4273 8.4273 8.4273 8.5427 8.5427 8.5427 8.5427 8.8598 8.8598 8.8598 8.8598 9.2213 9.2213 9.2213 9.2213 9.2295 9.2295 9.2295 9.2295 9.7125 9.7125 9.7125 9.7125 10.0822 10.0822 10.0822 10.0822 10.1045 10.1045 10.1045 10.1045 10.2545 10.2545 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.6491 ev ! total energy = -865.64419037 Ry Harris-Foulkes estimate = -865.64419037 Ry estimated scf accuracy < 6.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -228.39067293 Ry hartree contribution = 147.66212916 Ry xc contribution = -194.02066146 Ry ewald contribution = -590.89368294 Ry smearing contrib. (-TS) = -0.00130221 Ry convergence has been achieved in 11 iterations Writing output data file Y5Al3.save init_run : 6.05s CPU 6.40s WALL ( 1 calls) electrons : 127.37s CPU 130.58s WALL ( 1 calls) Called by init_run: wfcinit : 5.32s CPU 5.54s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 108.52s CPU 109.62s WALL ( 12 calls) sum_band : 15.68s CPU 16.57s WALL ( 12 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.12s CPU 0.12s WALL ( 12 calls) newd : 3.10s CPU 4.36s WALL ( 12 calls) mix_rho : 0.10s CPU 0.10s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.40s WALL ( 225 calls) cegterg : 101.74s CPU 102.76s WALL ( 108 calls) Called by sum_band: sum_band:bec : 2.16s CPU 2.15s WALL ( 108 calls) addusdens : 1.90s CPU 2.73s WALL ( 12 calls) Called by *egterg: h_psi : 60.94s CPU 61.42s WALL ( 531 calls) s_psi : 11.26s CPU 11.25s WALL ( 531 calls) g_psi : 0.11s CPU 0.11s WALL ( 414 calls) cdiaghg : 21.84s CPU 22.13s WALL ( 513 calls) cegterg:over : 4.45s CPU 4.47s WALL ( 414 calls) cegterg:upda : 3.72s CPU 3.70s WALL ( 414 calls) cegterg:last : 1.37s CPU 1.37s WALL ( 108 calls) cdiaghg:chol : 1.42s CPU 1.44s WALL ( 513 calls) cdiaghg:inve : 1.07s CPU 1.13s WALL ( 513 calls) cdiaghg:para : 2.04s CPU 2.04s WALL ( 1026 calls) Called by h_psi: h_psi:vloc : 44.06s CPU 44.44s WALL ( 531 calls) h_psi:vnl : 16.58s CPU 16.70s WALL ( 531 calls) add_vuspsi : 9.12s CPU 9.21s WALL ( 531 calls) General routines calbec : 10.05s CPU 10.12s WALL ( 639 calls) fft : 0.74s CPU 0.73s WALL ( 366 calls) ffts : 0.04s CPU 0.04s WALL ( 96 calls) fftw : 48.36s CPU 48.91s WALL ( 216924 calls) interpolate : 0.12s CPU 0.11s WALL ( 96 calls) Parallel routines fft_scatter : 15.61s CPU 15.42s WALL ( 217386 calls) PWSCF : 2m17.52s CPU 2m22.71s WALL This run was terminated on: 19:17:34 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=