Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:16:37 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 file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 48 31 8 2645 1391 204 Max 50 32 9 2651 1404 215 Sum 1759 1147 313 95309 50293 7583 bravais-lattice index = 14 lattice parameter (alat) = 9.5809 a.u. unit-cell volume = 1233.3497 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 148.00 number of Kohn-Sham states= 178 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 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)= 9.580911 celldm(2)= 1.000000 celldm(3)= 1.619329 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 1.619329 ) 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 0.617540 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 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 1201 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 Ta 13.00 180.94790 Ta( 1.00) Zn 12.00 65.40900 Zn( 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 ) ( 0.8096647 ) 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 ) ( 0.8096647 ) 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 ) ( 0.8096647 ) 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 ) ( 0.8096647 ) 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 ) ( 0.8096647 ) 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 ) ( 0.8096647 ) 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 ) ( 0.8096647 ) 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 ) ( 0.8096647 ) 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 ) ( 0.8096647 ) 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 ) ( 0.8096647 ) 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 ) ( 0.8096647 ) 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 ) ( 0.8096647 ) 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 0.2058465), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2058465), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2058465), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2058465), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2058465), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2058465), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2058465), 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: 95309 G-vectors FFT dimensions: ( 54, 54, 90) Smooth grid: 50293 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.04 Mb ( 384, 178) NL pseudopotentials 1.20 Mb ( 192, 408) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 2646) G-vector shells 0.01 Mb ( 1267) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.17 Mb ( 384, 712) Each subspace H/S matrix 0.48 Mb ( 178, 178) Each matrix 2.22 Mb ( 408, 2, 178) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 147.96934, renormalised to 148.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 52.1 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.65E-04, avg # of iterations = 6.1 total cpu time spent up to now is 27.5 secs total energy = -1748.97414374 Ry Harris-Foulkes estimate = -1749.14049248 Ry estimated scf accuracy < 0.27130910 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 3.6 total cpu time spent up to now is 39.0 secs total energy = -1748.97604053 Ry Harris-Foulkes estimate = -1749.13192548 Ry estimated scf accuracy < 0.30523170 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 3.5 total cpu time spent up to now is 49.1 secs total energy = -1749.04848287 Ry Harris-Foulkes estimate = -1749.07464342 Ry estimated scf accuracy < 0.06280657 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-05, avg # of iterations = 2.9 total cpu time spent up to now is 59.7 secs total energy = -1749.06071495 Ry Harris-Foulkes estimate = -1749.06360151 Ry estimated scf accuracy < 0.00610322 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-06, avg # of iterations = 3.4 total cpu time spent up to now is 71.1 secs total energy = -1749.06214440 Ry Harris-Foulkes estimate = -1749.06220469 Ry estimated scf accuracy < 0.00015831 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-07, avg # of iterations = 3.4 total cpu time spent up to now is 82.7 secs total energy = -1749.06218558 Ry Harris-Foulkes estimate = -1749.06219466 Ry estimated scf accuracy < 0.00001869 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-08, avg # of iterations = 2.0 total cpu time spent up to now is 92.3 secs total energy = -1749.06218895 Ry Harris-Foulkes estimate = -1749.06219099 Ry estimated scf accuracy < 0.00000397 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-09, avg # of iterations = 3.0 total cpu time spent up to now is 103.8 secs total energy = -1749.06218998 Ry Harris-Foulkes estimate = -1749.06219027 Ry estimated scf accuracy < 0.00000069 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-10, avg # of iterations = 2.6 total cpu time spent up to now is 113.9 secs total energy = -1749.06219012 Ry Harris-Foulkes estimate = -1749.06219013 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-11, avg # of iterations = 2.9 total cpu time spent up to now is 123.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6315 PWs) bands (ev): -52.9559 -52.9559 -52.9461 -52.9461 -52.9302 -52.9302 -52.9204 -52.9204 -25.8545 -25.8545 -25.8242 -25.8242 -25.7718 -25.7718 -25.7395 -25.7395 -17.2242 -17.2242 -17.1964 -17.1964 -17.1884 -17.1884 -17.1014 -17.1014 -17.0330 -17.0330 -16.9669 -16.9669 -16.9417 -16.9417 -16.9390 -16.9390 4.5609 4.5609 5.8541 5.8541 6.3952 6.3952 6.4404 6.4404 6.7090 6.7090 6.7230 6.7230 6.8090 6.8090 6.8437 6.8437 6.8824 6.8824 6.9430 6.9430 6.9430 6.9430 6.9816 6.9816 7.0492 7.0492 7.0628 7.0628 7.1247 7.1247 7.1972 7.1972 7.3004 7.3004 7.3661 7.3661 7.4170 7.4170 7.4211 7.4211 7.5933 7.5933 7.6077 7.6077 7.6146 7.6146 7.6696 7.6696 7.6846 7.6846 7.6914 7.6914 7.8291 7.8291 7.8393 7.8393 7.8493 7.8493 7.8634 7.8634 7.9269 7.9269 7.9486 7.9486 7.9556 7.9556 7.9609 7.9609 7.9942 7.9942 8.0442 8.0442 8.0994 8.0994 8.1568 8.1568 8.1823 8.1823 8.2820 8.2820 8.2913 8.2913 8.4057 8.4057 8.4150 8.4150 11.4019 11.4019 11.8786 11.8786 11.8786 11.8786 12.1464 12.1464 12.3784 12.3784 12.4379 12.4379 12.4933 12.4933 12.6086 12.6086 12.6281 12.6281 13.1537 13.1537 13.1621 13.1621 13.4942 13.4942 13.7539 13.7539 14.0786 14.0786 14.1289 14.1289 14.6838 14.6838 14.6967 14.6967 16.9180 16.9180 16.9657 16.9657 17.1335 17.1335 17.5869 17.5869 17.8090 17.8090 17.8521 17.8521 17.9681 17.9681 18.1459 18.1459 18.3046 18.3046 18.4451 18.4451 18.7671 18.7671 18.9064 18.9064 19.6913 19.6918 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2058 ( 6273 PWs) bands (ev): -52.9539 -52.9539 -52.9493 -52.9493 -52.9270 -52.9270 -52.9222 -52.9222 -25.8486 -25.8486 -25.8344 -25.8344 -25.7610 -25.7610 -25.7456 -25.7456 -17.2178 -17.2178 -17.2039 -17.2039 -17.1733 -17.1733 -17.1344 -17.1344 -16.9988 -16.9988 -16.9593 -16.9593 -16.9575 -16.9575 -16.9454 -16.9454 4.8195 4.8195 5.4547 5.4547 6.4497 6.4497 6.5550 6.5550 6.6927 6.6927 6.7242 6.7242 6.7339 6.7339 6.7429 6.7429 6.7955 6.7955 6.8003 6.8003 7.0032 7.0032 7.0041 7.0041 7.0474 7.0474 7.0659 7.0659 7.1331 7.1331 7.1456 7.1456 7.1776 7.1776 7.2359 7.2359 7.3363 7.3363 7.3507 7.3507 7.6290 7.6290 7.6671 7.6671 7.6946 7.6946 7.7343 7.7343 7.7425 7.7425 7.7812 7.7812 7.8166 7.8166 7.8356 7.8356 7.8489 7.8489 7.8491 7.8491 7.8802 7.8802 7.9151 7.9151 7.9401 7.9401 7.9752 7.9752 7.9829 7.9829 8.0156 8.0156 8.1317 8.1317 8.1928 8.1928 8.2250 8.2250 8.2462 8.2462 8.4072 8.4072 8.4122 8.4122 9.3555 9.3555 10.9782 10.9782 11.9736 11.9736 11.9826 11.9826 12.2021 12.2021 12.2362 12.2362 12.2478 12.2478 12.3349 12.3349 12.6140 12.6140 12.8063 12.8063 13.1016 13.1016 13.2292 13.2292 13.5139 13.5139 13.6369 13.6369 13.8930 13.8930 13.9438 13.9438 13.9875 13.9875 14.2499 14.2499 17.2687 17.2687 17.4296 17.4296 17.7262 17.7262 17.7383 17.7383 17.8716 17.8716 17.9122 17.9122 18.3326 18.3326 18.7155 18.7155 18.7455 18.7455 18.7779 18.7779 18.9626 18.9626 19.2266 19.2266 19.3828 19.3828 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 6296 PWs) bands (ev): -52.9544 -52.9544 -52.9445 -52.9445 -52.9317 -52.9317 -52.9219 -52.9219 -25.8496 -25.8496 -25.8194 -25.8194 -25.7766 -25.7766 -25.7447 -25.7447 -17.2190 -17.2190 -17.1962 -17.1962 -17.1865 -17.1865 -17.0912 -17.0912 -17.0482 -17.0482 -16.9674 -16.9674 -16.9464 -16.9464 -16.9368 -16.9368 4.7910 4.7910 5.9895 5.9895 6.4742 6.4742 6.4781 6.4781 6.7293 6.7293 6.7776 6.7776 6.8270 6.8270 6.8676 6.8676 6.9230 6.9230 6.9600 6.9600 6.9667 6.9667 6.9997 6.9997 7.0633 7.0633 7.0865 7.0865 7.1386 7.1386 7.1892 7.1892 7.2887 7.2887 7.3574 7.3574 7.4155 7.4155 7.5105 7.5105 7.5435 7.5435 7.5792 7.5792 7.6107 7.6107 7.6453 7.6453 7.6535 7.6535 7.7091 7.7091 7.7656 7.7656 7.8127 7.8127 7.8165 7.8165 7.8423 7.8423 7.8878 7.8878 7.9046 7.9046 7.9278 7.9278 7.9460 7.9460 7.9952 7.9952 7.9985 7.9985 8.0529 8.0529 8.1548 8.1548 8.2476 8.2476 8.2623 8.2623 8.3106 8.3106 8.3406 8.3406 8.5121 8.5121 10.1789 10.1789 11.0851 11.0851 11.8615 11.8615 12.1381 12.1381 12.1900 12.1900 12.3322 12.3322 12.7036 12.7036 12.7322 12.7322 12.8091 12.8091 13.3080 13.3080 13.4569 13.4569 13.7598 13.7598 14.0148 14.0148 14.0452 14.0452 14.1781 14.1781 15.0507 15.0507 15.0730 15.0730 16.2161 16.2161 16.6845 16.6845 17.1722 17.1722 17.7242 17.7242 17.7583 17.7583 17.7995 17.7995 17.8785 17.8785 17.9716 17.9716 18.5549 18.5549 18.6578 18.6578 18.8739 18.8739 19.0283 19.0283 19.1501 19.1501 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2058 ( 6281 PWs) bands (ev): -52.9525 -52.9525 -52.9479 -52.9479 -52.9283 -52.9283 -52.9237 -52.9237 -25.8440 -25.8440 -25.8299 -25.8299 -25.7657 -25.7657 -25.7507 -25.7507 -17.2150 -17.2150 -17.2033 -17.2033 -17.1693 -17.1693 -17.1281 -17.1281 -17.0116 -17.0116 -16.9729 -16.9729 -16.9510 -16.9510 -16.9404 -16.9404 5.0374 5.0374 5.6283 5.6283 6.5341 6.5341 6.5895 6.5895 6.7387 6.7387 6.7564 6.7564 6.7890 6.7890 6.8010 6.8010 6.8301 6.8301 6.8594 6.8594 7.0007 7.0007 7.0313 7.0313 7.0470 7.0470 7.0738 7.0738 7.1173 7.1173 7.1532 7.1532 7.2104 7.2104 7.2345 7.2345 7.3556 7.3556 7.3619 7.3619 7.5824 7.5824 7.6509 7.6509 7.6620 7.6620 7.6900 7.6900 7.7308 7.7308 7.7505 7.7505 7.7898 7.7898 7.8032 7.8032 7.8254 7.8254 7.8471 7.8471 7.8636 7.8636 7.9075 7.9075 7.9195 7.9195 7.9546 7.9546 7.9636 7.9636 7.9963 7.9963 8.0948 8.0948 8.1548 8.1548 8.1838 8.1838 8.2134 8.2134 8.3145 8.3145 8.3279 8.3279 9.5564 9.5564 10.3234 10.3234 10.8582 10.8582 11.4102 11.4102 11.9588 11.9588 12.1817 12.1817 12.3970 12.3970 12.5276 12.5276 12.8730 12.8730 13.0656 13.0656 13.3157 13.3157 13.3931 13.3931 13.6922 13.6922 13.7746 13.7746 14.0227 14.0227 14.1319 14.1319 14.3910 14.3910 14.5852 14.5852 16.8089 16.8089 17.1244 17.1244 17.4399 17.4399 17.6228 17.6228 17.6406 17.6406 18.0997 18.0997 18.1812 18.1812 18.4422 18.4422 18.5356 18.5356 18.8667 18.8667 19.0106 19.0106 19.0885 19.0885 19.4754 19.4754 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6300 PWs) bands (ev): -52.9505 -52.9505 -52.9407 -52.9407 -52.9357 -52.9357 -52.9258 -52.9258 -25.8371 -25.8371 -25.8068 -25.8068 -25.7896 -25.7896 -25.7580 -25.7580 -17.2184 -17.2184 -17.1855 -17.1855 -17.1763 -17.1763 -17.0784 -17.0784 -17.0708 -17.0708 -16.9795 -16.9795 -16.9594 -16.9594 -16.9261 -16.9261 5.3941 5.3941 6.3032 6.3032 6.5496 6.5496 6.7048 6.7048 6.7722 6.7722 6.8443 6.8443 6.8924 6.8924 6.9143 6.9143 6.9915 6.9915 7.0120 7.0120 7.0268 7.0268 7.1057 7.1057 7.1120 7.1120 7.1374 7.1374 7.2052 7.2052 7.2407 7.2407 7.2619 7.2619 7.3627 7.3627 7.4041 7.4041 7.4392 7.4392 7.4553 7.4553 7.5486 7.5486 7.5707 7.5707 7.6076 7.6076 7.6149 7.6149 7.6909 7.6909 7.7282 7.7282 7.7435 7.7435 7.7717 7.7717 7.8144 7.8144 7.8216 7.8216 7.8498 7.8498 7.8810 7.8810 7.8959 7.8959 7.9265 7.9265 7.9790 7.9790 8.0028 8.0028 8.0241 8.0241 8.0725 8.0725 8.1773 8.1773 8.2491 8.2491 8.3063 8.3063 8.7849 8.7849 9.2186 9.2186 9.8354 9.8354 11.5136 11.5136 11.6068 11.6068 11.8683 11.8683 12.1054 12.1054 12.7176 12.7176 13.1651 13.1651 13.3086 13.3086 13.7034 13.7034 13.7716 13.7716 13.8854 13.8854 14.2708 14.2708 14.3343 14.3343 14.3842 14.3842 15.1616 15.1616 15.4854 15.4854 15.7649 15.7649 16.0034 16.0034 16.7413 16.7413 17.2489 17.2489 17.6359 17.6359 17.7142 17.7142 17.8602 17.8602 17.9556 17.9556 18.3794 18.3794 18.6104 18.6104 18.8264 18.8264 19.1445 19.1445 19.2355 19.2355 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2058 ( 6290 PWs) bands (ev): -52.9489 -52.9489 -52.9447 -52.9447 -52.9316 -52.9316 -52.9274 -52.9274 -25.8322 -25.8322 -25.8192 -25.8192 -25.7769 -25.7769 -25.7631 -25.7631 -17.2145 -17.2145 -17.2004 -17.2004 -17.1534 -17.1534 -17.1143 -17.1143 -17.0354 -17.0354 -16.9982 -16.9982 -16.9467 -16.9467 -16.9313 -16.9313 5.5937 5.5937 6.0343 6.0343 6.6652 6.6652 6.7384 6.7384 6.7785 6.7785 6.8442 6.8442 6.9093 6.9093 6.9277 6.9277 6.9555 6.9555 6.9883 6.9883 7.0214 7.0214 7.0744 7.0744 7.1139 7.1139 7.1359 7.1359 7.1541 7.1541 7.1785 7.1785 7.2352 7.2352 7.2943 7.2943 7.3741 7.3741 7.4180 7.4180 7.4674 7.4674 7.5287 7.5287 7.5803 7.5803 7.6086 7.6086 7.6539 7.6539 7.6926 7.6926 7.7125 7.7125 7.7495 7.7495 7.8046 7.8046 7.8208 7.8208 7.8341 7.8341 7.8539 7.8539 7.8834 7.8834 7.9064 7.9064 7.9278 7.9278 7.9602 7.9602 8.0115 8.0115 8.0356 8.0356 8.0534 8.0534 8.0876 8.0876 8.2152 8.2152 8.2711 8.2711 8.9290 8.9290 9.4609 9.4609 10.1383 10.1383 11.2958 11.2958 11.7186 11.7186 11.9467 11.9467 12.0748 12.0748 12.4324 12.4324 12.9401 12.9401 13.3613 13.3613 13.7133 13.7133 13.8060 13.8060 13.9352 13.9352 13.9855 13.9855 14.2146 14.2146 14.3293 14.3293 14.7460 14.7460 15.2013 15.2013 16.4572 16.4572 16.6531 16.6531 16.8744 16.8744 17.1421 17.1421 17.2797 17.2797 17.5215 17.5215 17.7168 17.7168 18.2221 18.2221 18.3690 18.3690 18.6274 18.6274 19.2227 19.2227 19.6155 19.6155 19.7164 19.7164 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 6284 PWs) bands (ev): -52.9474 -52.9474 -52.9388 -52.9388 -52.9375 -52.9375 -52.9289 -52.9289 -25.8271 -25.8271 -25.7997 -25.7997 -25.7966 -25.7966 -25.7685 -25.7685 -17.2213 -17.2213 -17.1750 -17.1750 -17.1671 -17.1671 -17.0973 -17.0973 -17.0585 -17.0585 -16.9901 -16.9901 -16.9652 -16.9652 -16.9208 -16.9208 5.8582 5.8582 6.4627 6.4627 6.5853 6.5853 6.7793 6.7793 6.8575 6.8575 6.9509 6.9509 6.9653 6.9653 6.9837 6.9837 7.0152 7.0152 7.0618 7.0618 7.0942 7.0942 7.1131 7.1131 7.1568 7.1568 7.2049 7.2049 7.2093 7.2093 7.2782 7.2782 7.3220 7.3220 7.3276 7.3276 7.3508 7.3508 7.4605 7.4605 7.4632 7.4632 7.5098 7.5098 7.5241 7.5241 7.6103 7.6103 7.6160 7.6160 7.6445 7.6445 7.6581 7.6581 7.7032 7.7032 7.7032 7.7032 7.7314 7.7314 7.7842 7.7842 7.8001 7.8001 7.8162 7.8162 7.8477 7.8477 7.8726 7.8726 7.8892 7.8892 7.9674 7.9674 7.9774 7.9774 7.9911 7.9911 8.0593 8.0593 8.1969 8.1969 8.2650 8.2650 8.3012 8.3012 9.2879 9.2879 9.8600 9.8600 10.8928 10.8928 11.3163 11.3163 11.8984 11.8984 12.0152 12.0152 12.7037 12.7037 13.5756 13.5756 13.5868 13.5868 13.7248 13.7248 13.8049 13.8049 14.0732 14.0732 14.2942 14.2942 14.4936 14.4936 14.6583 14.6583 14.8636 14.8636 15.2424 15.2424 15.4306 15.4306 16.0340 16.0340 16.5437 16.5437 16.9590 16.9590 17.5208 17.5208 17.6935 17.6935 17.8952 17.8952 17.9335 17.9335 17.9662 17.9662 18.5219 18.5219 19.3416 19.3416 19.3928 19.3928 19.7296 19.7296 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5752 0.5752 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2058 ( 6300 PWs) bands (ev): -52.9461 -52.9461 -52.9428 -52.9428 -52.9335 -52.9335 -52.9302 -52.9302 -25.8233 -25.8233 -25.8127 -25.8127 -25.7835 -25.7835 -25.7725 -25.7725 -17.2160 -17.2160 -17.1980 -17.1980 -17.1399 -17.1399 -17.1076 -17.1076 -17.0471 -17.0471 -17.0142 -17.0142 -16.9457 -16.9457 -16.9270 -16.9270 5.9869 5.9869 6.2611 6.2611 6.7358 6.7358 6.7881 6.7881 6.8346 6.8346 6.9052 6.9052 6.9861 6.9861 6.9974 6.9974 7.0146 7.0146 7.0420 7.0420 7.0665 7.0665 7.0862 7.0862 7.1512 7.1512 7.1943 7.1943 7.2374 7.2374 7.2660 7.2660 7.3183 7.3183 7.3585 7.3585 7.4093 7.4093 7.4748 7.4748 7.4811 7.4811 7.5149 7.5149 7.5618 7.5618 7.6015 7.6015 7.6123 7.6123 7.6528 7.6528 7.6724 7.6724 7.6929 7.6929 7.7104 7.7104 7.7341 7.7341 7.8028 7.8028 7.8178 7.8178 7.8374 7.8374 7.8519 7.8519 7.8800 7.8800 7.8975 7.8975 7.9500 7.9500 7.9606 7.9606 8.0011 8.0011 8.0421 8.0421 8.1162 8.1162 8.2131 8.2131 8.2682 8.2682 8.7489 8.7489 10.5844 10.5844 10.8347 10.8347 11.9460 11.9460 11.9751 11.9751 12.0202 12.0202 12.1888 12.1888 12.7602 12.7602 13.7099 13.7099 13.7630 13.7630 13.8320 13.8320 14.1805 14.1805 14.2334 14.2334 14.2830 14.2830 14.3284 14.3284 14.6326 14.6326 15.4791 15.4791 16.0971 16.0971 16.3064 16.3064 16.6593 16.6593 16.9581 16.9581 17.3230 17.3230 17.4982 17.4982 17.6679 17.6679 17.9549 17.9549 18.0977 18.0977 18.2504 18.2504 19.3084 19.3084 20.0025 20.0025 20.2306 20.2306 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 6298 PWs) bands (ev): -52.9516 -52.9516 -52.9418 -52.9418 -52.9345 -52.9345 -52.9247 -52.9247 -25.8409 -25.8409 -25.8105 -25.8105 -25.7857 -25.7857 -25.7541 -25.7541 -17.2196 -17.2196 -17.1909 -17.1909 -17.1751 -17.1751 -17.0783 -17.0783 -17.0685 -17.0685 -16.9760 -16.9760 -16.9589 -16.9589 -16.9263 -16.9263 5.2120 5.2120 6.2277 6.2277 6.5318 6.5318 6.6371 6.6371 6.7619 6.7619 6.8397 6.8397 6.8636 6.8636 6.8833 6.8833 6.9710 6.9710 6.9903 6.9903 7.0114 7.0114 7.0456 7.0456 7.0856 7.0856 7.1493 7.1493 7.1795 7.1795 7.2180 7.2180 7.2713 7.2713 7.3950 7.3950 7.4100 7.4100 7.4498 7.4498 7.4708 7.4708 7.5604 7.5604 7.5977 7.5977 7.6029 7.6029 7.6759 7.6759 7.6849 7.6849 7.7092 7.7092 7.7604 7.7604 7.7773 7.7773 7.8036 7.8036 7.8534 7.8534 7.8679 7.8679 7.8947 7.8947 7.9096 7.9096 7.9534 7.9534 7.9864 7.9864 8.0419 8.0419 8.0573 8.0573 8.1173 8.1173 8.1619 8.1619 8.2661 8.2661 8.3098 8.3098 9.0029 9.0029 9.3029 9.3029 10.1106 10.1106 11.3205 11.3205 11.3342 11.3342 11.8232 11.8232 12.8415 12.8415 12.8847 12.8847 13.1436 13.1436 13.4034 13.4034 13.4500 13.4500 13.5980 13.5980 13.8834 13.8834 14.0228 14.0228 14.2789 14.2789 14.2957 14.2957 15.3443 15.3443 15.4330 15.4330 15.7356 15.7356 16.2240 16.2240 17.0607 17.0607 17.4331 17.4331 17.4643 17.4643 17.7092 17.7092 17.7501 17.7501 17.8450 17.8450 18.1679 18.1679 18.5894 18.5894 18.6823 18.6823 19.2796 19.2796 19.3887 19.3887 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2058 ( 6285 PWs) bands (ev): -52.9499 -52.9499 -52.9456 -52.9456 -52.9307 -52.9307 -52.9263 -52.9263 -25.8357 -25.8357 -25.8221 -25.8221 -25.7737 -25.7737 -25.7596 -25.7596 -17.2203 -17.2203 -17.1920 -17.1920 -17.1625 -17.1625 -17.1158 -17.1158 -17.0331 -17.0331 -16.9820 -16.9820 -16.9615 -16.9615 -16.9264 -16.9264 5.4298 5.4298 5.9261 5.9261 6.6487 6.6487 6.6854 6.6854 6.7781 6.7781 6.7977 6.7977 6.8802 6.8802 6.8994 6.8994 6.9231 6.9231 6.9584 6.9584 6.9969 6.9969 7.0397 7.0397 7.0901 7.0901 7.1053 7.1053 7.1358 7.1358 7.1712 7.1712 7.2290 7.2290 7.2707 7.2707 7.3725 7.3725 7.4076 7.4076 7.4955 7.4955 7.5678 7.5678 7.6032 7.6032 7.6425 7.6425 7.6879 7.6879 7.7126 7.7126 7.7245 7.7245 7.7659 7.7659 7.8058 7.8058 7.8185 7.8185 7.8468 7.8468 7.8729 7.8729 7.8858 7.8858 7.9264 7.9264 7.9510 7.9510 7.9584 7.9584 8.0364 8.0364 8.0566 8.0566 8.1054 8.1054 8.1353 8.1353 8.2314 8.2314 8.2473 8.2473 9.4707 9.4707 9.7468 9.7468 10.1315 10.1315 11.0179 11.0179 11.1600 11.1600 11.9943 11.9943 12.3345 12.3345 12.9297 12.9297 13.0862 13.0862 13.4795 13.4795 13.5669 13.5669 13.6407 13.6407 13.8091 13.8091 13.9815 13.9815 14.0598 14.0598 14.3504 14.3504 14.7329 14.7329 15.0670 15.0670 16.5736 16.5736 16.7803 16.7803 17.0537 17.0537 17.1750 17.1750 17.3004 17.3004 17.4470 17.4470 17.8123 17.8123 18.2064 18.2064 18.4544 18.4544 18.5719 18.5719 19.2671 19.2671 19.3871 19.3871 19.4890 19.4890 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 6294 PWs) bands (ev): -52.9474 -52.9474 -52.9388 -52.9388 -52.9375 -52.9375 -52.9289 -52.9289 -25.8272 -25.8272 -25.7997 -25.7997 -25.7966 -25.7966 -25.7685 -25.7685 -17.2276 -17.2276 -17.1732 -17.1732 -17.1602 -17.1602 -17.0891 -17.0891 -17.0687 -17.0687 -16.9871 -16.9871 -16.9741 -16.9741 -16.9154 -16.9154 5.8159 5.8159 6.5294 6.5294 6.6005 6.6005 6.7975 6.7975 6.8490 6.8490 6.9143 6.9143 6.9322 6.9322 6.9509 6.9509 6.9756 6.9756 7.0266 7.0266 7.0586 7.0586 7.1208 7.1208 7.1467 7.1467 7.1692 7.1692 7.2236 7.2236 7.2414 7.2414 7.2906 7.2906 7.3172 7.3172 7.3893 7.3893 7.4313 7.4313 7.4934 7.4934 7.5070 7.5070 7.5480 7.5480 7.5784 7.5784 7.6221 7.6221 7.6457 7.6457 7.6590 7.6590 7.6951 7.6951 7.7304 7.7304 7.7621 7.7621 7.7846 7.7846 7.8108 7.8108 7.8287 7.8287 7.8736 7.8736 7.8975 7.8975 7.9354 7.9354 7.9760 7.9760 7.9797 7.9797 8.0534 8.0534 8.1501 8.1501 8.2143 8.2143 8.3482 8.3482 8.4271 8.4271 9.2628 9.2628 9.7454 9.7454 10.5910 10.5910 11.0131 11.0131 11.2998 11.2998 12.8205 12.8205 13.0345 13.0345 13.5784 13.5784 13.6197 13.6197 13.7308 13.7308 14.0328 14.0328 14.0779 14.0779 14.2761 14.2761 14.4397 14.4397 14.5426 14.5426 14.8750 14.8750 15.3182 15.3182 15.4524 15.4524 15.9438 15.9438 16.7027 16.7027 16.9458 16.9458 17.1984 17.1984 17.7074 17.7074 17.8295 17.8295 18.0076 18.0076 18.2306 18.2306 18.3067 18.3067 18.7346 18.7346 19.5760 19.5760 19.6710 19.6710 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9861 0.9861 0.0357 0.0357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2058 ( 6283 PWs) bands (ev): -52.9461 -52.9461 -52.9428 -52.9428 -52.9335 -52.9335 -52.9301 -52.9301 -25.8233 -25.8233 -25.8127 -25.8127 -25.7834 -25.7834 -25.7725 -25.7725 -17.2285 -17.2285 -17.1776 -17.1776 -17.1506 -17.1506 -17.0964 -17.0964 -17.0614 -17.0614 -16.9979 -16.9979 -16.9682 -16.9682 -16.9148 -16.9148 5.9641 5.9641 6.2848 6.2848 6.7343 6.7343 6.7961 6.7961 6.8440 6.8440 6.9201 6.9201 6.9565 6.9565 6.9792 6.9792 6.9969 6.9969 7.0156 7.0156 7.0368 7.0368 7.0737 7.0737 7.1493 7.1493 7.1755 7.1755 7.2017 7.2017 7.2348 7.2348 7.2614 7.2614 7.3107 7.3107 7.4069 7.4069 7.4378 7.4378 7.4672 7.4672 7.5174 7.5174 7.5601 7.5601 7.5944 7.5944 7.6137 7.6137 7.6566 7.6566 7.6770 7.6770 7.7083 7.7083 7.7271 7.7271 7.7756 7.7756 7.7959 7.7959 7.8186 7.8186 7.8376 7.8376 7.8820 7.8820 7.9125 7.9125 7.9294 7.9294 7.9529 7.9529 7.9780 7.9780 8.0388 8.0388 8.0793 8.0793 8.1890 8.1890 8.2373 8.2373 8.5253 8.5253 9.0397 9.0397 10.1514 10.1514 10.5633 10.5633 10.7545 10.7545 11.9640 11.9640 12.4871 12.4871 13.0008 13.0008 13.1679 13.1679 13.4406 13.4406 13.8822 13.8822 14.0525 14.0525 14.1650 14.1650 14.2121 14.2121 14.2725 14.2725 14.3674 14.3674 14.7840 14.7840 15.3948 15.3948 16.0754 16.0754 16.2224 16.2224 16.5425 16.5425 16.9606 16.9606 17.0925 17.0925 17.3952 17.3952 17.5353 17.5353 17.7801 17.7801 18.3910 18.3910 18.5220 18.5220 19.4500 19.4500 19.5375 19.5375 20.2114 20.2115 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6252 PWs) bands (ev): -52.9430 -52.9430 -52.9430 -52.9430 -52.9332 -52.9332 -52.9332 -52.9332 -25.8137 -25.8137 -25.8132 -25.8132 -25.7828 -25.7828 -25.7823 -25.7823 -17.2341 -17.2341 -17.1677 -17.1677 -17.1440 -17.1440 -17.0889 -17.0889 -17.0772 -17.0772 -16.9877 -16.9877 -16.9870 -16.9870 -16.9086 -16.9086 6.0731 6.0731 6.6273 6.6273 6.7801 6.7801 6.8383 6.8383 6.8730 6.8730 6.8873 6.8873 6.9186 6.9186 6.9678 6.9678 6.9889 6.9889 7.0375 7.0375 7.0507 7.0507 7.0830 7.0830 7.1431 7.1431 7.1829 7.1829 7.2210 7.2210 7.2247 7.2247 7.2813 7.2813 7.2864 7.2864 7.3729 7.3729 7.4072 7.4072 7.4950 7.4950 7.5393 7.5393 7.5628 7.5628 7.5649 7.5649 7.5883 7.5883 7.6048 7.6048 7.6233 7.6233 7.6677 7.6677 7.6899 7.6899 7.7313 7.7313 7.8057 7.8057 7.8116 7.8116 7.8254 7.8254 7.8731 7.8731 7.8968 7.8968 7.9063 7.9063 8.0362 8.0362 8.0640 8.0640 8.1049 8.1049 8.1066 8.1066 8.1711 8.1711 8.4455 8.4455 8.5537 8.5537 8.5743 8.5743 10.0438 10.0438 10.2973 10.2973 10.3186 10.3186 11.7211 11.7211 11.8700 11.8700 13.6139 13.6139 13.9223 13.9223 14.0278 14.0278 14.1837 14.1837 14.2577 14.2577 14.3343 14.3343 14.3820 14.3820 14.4048 14.4048 14.4181 14.4181 14.5601 14.5601 14.6408 14.6408 15.7248 15.7248 15.9597 15.9597 16.3798 16.3798 16.3990 16.3990 17.2867 17.2867 17.7759 17.7759 17.9082 17.9082 18.0420 18.0420 18.3921 18.3921 18.5433 18.5433 18.8687 18.8687 18.9354 18.9354 20.0531 20.0531 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9989 0.9989 0.9971 0.9971 0.0101 0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2058 ( 6297 PWs) bands (ev): -52.9431 -52.9431 -52.9431 -52.9431 -52.9332 -52.9332 -52.9332 -52.9332 -25.8137 -25.8137 -25.8132 -25.8132 -25.7830 -25.7830 -25.7825 -25.7825 -17.2363 -17.2363 -17.1639 -17.1639 -17.1436 -17.1436 -17.0870 -17.0870 -17.0784 -17.0784 -16.9921 -16.9921 -16.9883 -16.9883 -16.9065 -16.9065 6.1871 6.1871 6.4514 6.4514 6.8030 6.8030 6.8480 6.8480 6.8706 6.8706 6.8843 6.8843 6.9684 6.9684 7.0068 7.0068 7.0135 7.0135 7.0298 7.0298 7.0550 7.0550 7.0819 7.0819 7.0898 7.0898 7.1425 7.1425 7.1999 7.1999 7.2070 7.2070 7.2469 7.2469 7.3481 7.3481 7.3767 7.3767 7.4439 7.4439 7.4577 7.4577 7.4751 7.4751 7.5578 7.5578 7.5994 7.5994 7.6424 7.6424 7.6501 7.6501 7.6794 7.6794 7.6906 7.6906 7.7020 7.7020 7.7688 7.7688 7.7826 7.7826 7.8192 7.8192 7.8448 7.8448 7.8964 7.8964 7.9046 7.9046 7.9313 7.9313 8.0054 8.0054 8.0326 8.0326 8.0585 8.0585 8.1070 8.1070 8.1694 8.1694 8.2547 8.2547 8.6211 8.6211 8.7341 8.7341 9.7036 9.7036 9.7563 9.7563 10.8467 10.8467 12.3401 12.3401 12.3710 12.3710 12.4756 12.4756 13.8703 13.8703 13.8735 13.8735 13.9770 13.9770 14.1951 14.1951 14.2098 14.2098 14.2863 14.2863 14.2875 14.2875 14.4173 14.4173 14.9943 14.9943 15.6287 15.6287 15.9197 15.9197 15.9550 15.9550 16.2710 16.2710 16.4573 16.4573 16.4828 16.4828 17.2978 17.2978 17.6467 17.6467 17.8327 17.8327 18.5490 18.5490 18.7546 18.7546 19.6382 19.6382 19.6501 19.6501 20.1046 20.1046 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14.4978 ev ! total energy = -1749.06219012 Ry Harris-Foulkes estimate = -1749.06219012 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -509.11477717 Ry hartree contribution = 418.92496384 Ry xc contribution = -540.65863804 Ry ewald contribution = -1118.21364171 Ry smearing contrib. (-TS) = -0.00009705 Ry convergence has been achieved in 10 iterations Writing output data file TaZn2.save init_run : 3.40s CPU 3.51s WALL ( 1 calls) electrons : 116.33s CPU 118.13s WALL ( 1 calls) Called by init_run: wfcinit : 3.02s CPU 3.08s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 102.15s CPU 103.39s WALL ( 11 calls) sum_band : 12.39s CPU 12.52s WALL ( 11 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.06s CPU 0.06s WALL ( 11 calls) newd : 1.78s CPU 1.82s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.20s WALL ( 322 calls) cegterg : 98.50s CPU 99.37s WALL ( 154 calls) Called by sum_band: sum_band:bec : 2.35s CPU 2.36s WALL ( 154 calls) addusdens : 0.83s CPU 0.83s WALL ( 11 calls) Called by *egterg: h_psi : 46.61s CPU 47.12s WALL ( 679 calls) s_psi : 10.23s CPU 10.20s WALL ( 679 calls) g_psi : 0.14s CPU 0.10s WALL ( 511 calls) cdiaghg : 31.87s CPU 32.28s WALL ( 651 calls) cegterg:over : 4.51s CPU 4.54s WALL ( 511 calls) cegterg:upda : 3.32s CPU 3.36s WALL ( 511 calls) cegterg:last : 1.43s CPU 1.45s WALL ( 154 calls) cdiaghg:chol : 2.03s CPU 2.09s WALL ( 651 calls) cdiaghg:inve : 1.66s CPU 1.67s WALL ( 651 calls) cdiaghg:para : 2.86s CPU 2.91s WALL ( 1302 calls) Called by h_psi: h_psi:vloc : 31.74s CPU 32.21s WALL ( 679 calls) h_psi:vnl : 14.72s CPU 14.77s WALL ( 679 calls) add_vuspsi : 8.17s CPU 8.19s WALL ( 679 calls) General routines calbec : 8.99s CPU 9.03s WALL ( 833 calls) fft : 0.13s CPU 0.14s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 35.14s CPU 35.70s WALL ( 347160 calls) interpolate : 0.05s CPU 0.05s WALL ( 88 calls) Parallel routines fft_scatter : 12.17s CPU 12.11s WALL ( 347583 calls) PWSCF : 2m 4.05s CPU 2m10.28s WALL This run was terminated on: 21:18:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=