Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:12:11 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 19 5 2573 923 135 Max 38 20 6 2588 948 148 Sum 2725 1393 379 185875 67249 9993 bravais-lattice index = 14 lattice parameter (alat) = 9.9228 a.u. unit-cell volume = 1366.0208 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 140.00 number of Kohn-Sham states= 168 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 9.922762 celldm(2)= 1.000000 celldm(3)= 1.614466 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 1.614466 ) 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 0.619400 ) PseudoPot. # 1 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 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 1173 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 Sc 11.00 44.95590 Sc( 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 ) ( 0.8072330 ) 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 ) ( 0.8072330 ) 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 ) ( 0.8072330 ) 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 ) ( 0.8072330 ) 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 ) ( 0.8072330 ) 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 ) ( 0.8072330 ) 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 ) ( 0.8072330 ) 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 ) ( 0.8072330 ) 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 ) ( 0.8072330 ) 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 ) ( 0.8072330 ) 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 ) ( 0.8072330 ) 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 ) ( 0.8072330 ) 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 0.2064666), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2064666), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2064666), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2064666), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2064666), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2064666), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2064666), 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: 185875 G-vectors FFT dimensions: ( 64, 64, 108) Smooth grid: 67249 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.62 Mb ( 242, 168) NL pseudopotentials 0.75 Mb ( 121, 408) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2576) G-vector shells 0.01 Mb ( 1307) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.48 Mb ( 242, 672) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 2.09 Mb ( 408, 2, 168) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 139.96240, renormalised to 140.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 57.9 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.77E-05, avg # of iterations = 5.6 total cpu time spent up to now is 44.4 secs total energy = -1578.38169912 Ry Harris-Foulkes estimate = -1578.48097185 Ry estimated scf accuracy < 0.15656872 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 5.4 total cpu time spent up to now is 64.7 secs total energy = -1578.34668432 Ry Harris-Foulkes estimate = -1578.53063707 Ry estimated scf accuracy < 0.44856707 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-04, avg # of iterations = 5.0 total cpu time spent up to now is 82.8 secs total energy = -1578.44378789 Ry Harris-Foulkes estimate = -1578.45546959 Ry estimated scf accuracy < 0.03365150 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-05, avg # of iterations = 3.5 total cpu time spent up to now is 97.7 secs total energy = -1578.44766948 Ry Harris-Foulkes estimate = -1578.44945182 Ry estimated scf accuracy < 0.00461430 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-06, avg # of iterations = 5.7 total cpu time spent up to now is 118.9 secs total energy = -1578.44922953 Ry Harris-Foulkes estimate = -1578.44930687 Ry estimated scf accuracy < 0.00025883 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-07, avg # of iterations = 3.1 total cpu time spent up to now is 131.6 secs total energy = -1578.44924340 Ry Harris-Foulkes estimate = -1578.44926713 Ry estimated scf accuracy < 0.00007621 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-08, avg # of iterations = 5.0 total cpu time spent up to now is 145.6 secs total energy = -1578.44925546 Ry Harris-Foulkes estimate = -1578.44925760 Ry estimated scf accuracy < 0.00000449 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-09, avg # of iterations = 4.6 total cpu time spent up to now is 163.0 secs total energy = -1578.44925696 Ry Harris-Foulkes estimate = -1578.44925709 Ry estimated scf accuracy < 0.00000031 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-10, avg # of iterations = 4.6 total cpu time spent up to now is 179.7 secs total energy = -1578.44925704 Ry Harris-Foulkes estimate = -1578.44925705 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-11, avg # of iterations = 4.0 total cpu time spent up to now is 194.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8389 PWs) bands (ev): -38.5177 -38.5177 -38.5043 -38.5043 -38.4813 -38.4813 -38.4679 -38.4679 -17.5249 -17.5249 -17.4949 -17.4949 -17.4515 -17.4515 -17.4006 -17.4006 -17.0372 -17.0372 -17.0187 -17.0187 -17.0031 -17.0031 -16.9736 -16.9736 -16.9515 -16.9515 -16.9042 -16.9042 -16.8752 -16.8752 -16.8596 -16.8596 2.0604 2.0604 2.8752 2.8752 3.3039 3.3039 3.4073 3.4073 3.5186 3.5186 3.5194 3.5194 3.5738 3.5738 3.5955 3.5955 3.6366 3.6366 3.6592 3.6592 3.6799 3.6799 3.7520 3.7520 3.7563 3.7563 3.7682 3.7682 3.7984 3.7984 3.8603 3.8603 3.9368 3.9368 4.0740 4.0740 4.1022 4.1022 4.2358 4.2358 4.2563 4.2563 4.2701 4.2701 4.2909 4.2909 4.3339 4.3339 4.3482 4.3482 4.3751 4.3751 4.4140 4.4140 4.4288 4.4288 4.4315 4.4315 4.4338 4.4338 4.5055 4.5055 4.5289 4.5289 4.5335 4.5335 4.5448 4.5448 4.6065 4.6065 4.6170 4.6170 4.6458 4.6458 4.7188 4.7188 4.7804 4.7804 4.8044 4.8044 4.8922 4.8922 4.9009 4.9009 5.4246 5.4246 8.4542 8.4542 9.0464 9.0464 9.0834 9.0834 9.2722 9.2722 9.7497 9.7497 9.8458 9.8458 9.8727 9.8727 9.9910 9.9910 10.0211 10.0211 10.3197 10.3197 10.3292 10.3292 10.6626 10.6626 10.6754 10.6754 11.5473 11.5473 11.5492 11.5492 11.7134 11.7134 11.9669 11.9669 13.5013 13.5013 13.5121 13.5121 13.5601 13.5601 14.0045 14.0045 14.0091 14.0091 14.2092 14.2092 14.2160 14.2160 14.3651 14.3651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2065 ( 8400 PWs) bands (ev): -38.5151 -38.5151 -38.5087 -38.5087 -38.4769 -38.4769 -38.4705 -38.4705 -17.5199 -17.5199 -17.5062 -17.5062 -17.4351 -17.4351 -17.4111 -17.4111 -17.0257 -17.0257 -17.0152 -17.0152 -17.0074 -17.0074 -16.9979 -16.9979 -16.9311 -16.9311 -16.9115 -16.9115 -16.8709 -16.8709 -16.8632 -16.8632 2.2463 2.2463 2.6551 2.6551 3.3906 3.3906 3.4870 3.4870 3.5189 3.5189 3.5317 3.5317 3.5343 3.5343 3.5644 3.5644 3.5803 3.5803 3.7087 3.7087 3.7194 3.7194 3.7201 3.7201 3.7598 3.7598 3.7718 3.7718 3.8083 3.8083 3.8382 3.8382 3.8898 3.8898 3.9003 3.9003 4.0533 4.0533 4.0565 4.0565 4.2824 4.2824 4.2985 4.2985 4.3274 4.3274 4.3391 4.3391 4.3431 4.3431 4.3753 4.3753 4.4098 4.4098 4.4241 4.4241 4.4343 4.4343 4.4349 4.4349 4.4589 4.4589 4.5017 4.5017 4.5270 4.5270 4.5389 4.5389 4.5431 4.5431 4.5829 4.5829 4.6751 4.6751 4.7350 4.7350 4.7435 4.7435 4.7776 4.7776 4.8931 4.8931 4.8981 4.8981 6.5069 6.5069 7.9883 7.9883 9.1860 9.1860 9.2216 9.2216 9.2998 9.2998 9.3219 9.3219 9.5741 9.5741 9.6051 9.6051 9.9937 9.9937 10.0155 10.0155 10.3254 10.3254 10.3439 10.3439 10.8886 10.8886 10.8983 10.8983 11.3520 11.3520 11.3567 11.3567 11.5251 11.5251 11.5555 11.5555 13.7172 13.7172 13.7252 13.7252 13.9426 13.9426 13.9444 13.9444 14.1628 14.1628 14.4066 14.4066 14.5087 14.5088 14.5246 14.5246 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 0.0001 0.0001 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 0.1925-0.0000 ( 8431 PWs) bands (ev): -38.5155 -38.5155 -38.5021 -38.5021 -38.4834 -38.4834 -38.4701 -38.4701 -17.5215 -17.5215 -17.4912 -17.4912 -17.4566 -17.4566 -17.4081 -17.4081 -17.0373 -17.0373 -17.0160 -17.0160 -17.0076 -17.0076 -16.9629 -16.9629 -16.9522 -16.9522 -16.9027 -16.9027 -16.8779 -16.8779 -16.8630 -16.8630 2.2361 2.2361 2.9891 2.9891 3.3329 3.3329 3.4801 3.4801 3.5307 3.5307 3.5712 3.5712 3.5888 3.5888 3.6197 3.6197 3.6586 3.6586 3.6904 3.6904 3.7001 3.7001 3.7421 3.7421 3.7672 3.7672 3.8063 3.8063 3.8178 3.8178 3.8667 3.8667 3.9344 3.9344 4.0880 4.0880 4.1052 4.1052 4.2214 4.2214 4.2245 4.2245 4.2461 4.2461 4.2791 4.2791 4.2944 4.2944 4.3247 4.3247 4.3640 4.3640 4.3932 4.3932 4.4159 4.4159 4.4192 4.4192 4.4253 4.4253 4.4817 4.4817 4.5150 4.5150 4.5187 4.5187 4.5513 4.5513 4.5561 4.5561 4.6098 4.6098 4.6291 4.6291 4.6996 4.6996 4.7654 4.7654 4.7970 4.7970 4.8288 4.8288 4.8503 4.8503 5.6983 5.6983 7.2490 7.2490 8.1736 8.1736 8.8966 8.8966 9.5036 9.5036 9.5804 9.5804 9.6744 9.6744 9.8175 9.8175 9.9237 9.9237 10.1417 10.1417 10.6159 10.6159 10.7138 10.7138 11.0478 11.0478 11.2985 11.2985 11.4405 11.4405 11.6007 11.6007 11.9065 11.9065 12.2982 12.2982 13.0239 13.0239 13.2945 13.2945 13.7005 13.7005 13.9778 13.9778 13.9899 13.9899 14.0213 14.0213 14.0268 14.0268 14.4833 14.4877 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 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2065 ( 8401 PWs) bands (ev): -38.5130 -38.5130 -38.5067 -38.5067 -38.4788 -38.4788 -38.4726 -38.4726 -17.5165 -17.5165 -17.5030 -17.5030 -17.4403 -17.4403 -17.4177 -17.4177 -17.0304 -17.0304 -17.0181 -17.0181 -17.0048 -17.0048 -16.9853 -16.9853 -16.9303 -16.9303 -16.9104 -16.9104 -16.8736 -16.8736 -16.8662 -16.8662 2.4108 2.4108 2.7861 2.7861 3.4207 3.4207 3.5336 3.5336 3.5467 3.5467 3.5601 3.5601 3.5847 3.5847 3.5967 3.5967 3.6243 3.6243 3.7145 3.7145 3.7395 3.7395 3.7523 3.7523 3.7747 3.7747 3.7799 3.7799 3.8208 3.8208 3.8365 3.8365 3.8924 3.8924 3.9550 3.9550 4.0652 4.0652 4.0720 4.0720 4.2541 4.2541 4.2753 4.2753 4.2950 4.2950 4.3093 4.3093 4.3350 4.3350 4.3595 4.3595 4.3839 4.3839 4.4014 4.4014 4.4159 4.4159 4.4405 4.4405 4.4546 4.4546 4.4973 4.4973 4.5062 4.5062 4.5278 4.5278 4.5388 4.5388 4.5657 4.5657 4.6514 4.6514 4.7019 4.7019 4.7220 4.7220 4.7487 4.7487 4.8242 4.8242 4.8339 4.8339 6.6695 6.6695 7.3471 7.3471 7.9911 7.9911 8.6333 8.6333 9.0159 9.0159 9.3089 9.3089 9.6163 9.6163 9.8213 9.8213 10.2720 10.2720 10.2855 10.2855 10.6131 10.6131 10.6612 10.6612 11.1242 11.1242 11.2166 11.2166 11.4247 11.4247 11.4493 11.4493 11.7242 11.7242 11.8290 11.8290 13.4246 13.4246 13.5766 13.5766 13.8522 13.8522 13.8881 13.8881 13.9575 13.9575 14.2221 14.2221 14.2394 14.2394 14.3571 14.3571 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 0.9995 0.9995 0.7040 0.7040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8406 PWs) bands (ev): -38.5100 -38.5100 -38.4966 -38.4966 -38.4890 -38.4890 -38.4756 -38.4756 -17.5120 -17.5120 -17.4815 -17.4815 -17.4682 -17.4682 -17.4260 -17.4260 -17.0410 -17.0410 -17.0156 -17.0156 -17.0001 -17.0001 -16.9601 -16.9601 -16.9391 -16.9391 -16.9020 -16.9020 -16.8839 -16.8839 -16.8703 -16.8703 2.6695 2.6695 3.2421 3.2421 3.3991 3.3991 3.5629 3.5629 3.6153 3.6153 3.6435 3.6435 3.6690 3.6690 3.6811 3.6811 3.7259 3.7259 3.7417 3.7417 3.7518 3.7518 3.7977 3.7977 3.8116 3.8116 3.8643 3.8643 3.8953 3.8953 3.9106 3.9106 3.9300 3.9300 4.0840 4.0840 4.1079 4.1079 4.1498 4.1498 4.1674 4.1674 4.2082 4.2082 4.2282 4.2282 4.2602 4.2602 4.2659 4.2659 4.3234 4.3234 4.3542 4.3542 4.3686 4.3686 4.4013 4.4013 4.4223 4.4223 4.4450 4.4450 4.4743 4.4743 4.4968 4.4968 4.5001 4.5001 4.5346 4.5346 4.5525 4.5525 4.5747 4.5747 4.5984 4.5984 4.6305 4.6305 4.7295 4.7295 4.8078 4.8078 5.0081 5.0081 5.8644 5.8644 6.3035 6.3035 6.8504 6.8504 8.6675 8.6675 8.9480 8.9480 9.0898 9.0898 9.1857 9.1857 9.7980 9.7980 10.3749 10.3749 10.4646 10.4646 11.1588 11.1588 11.1841 11.1841 11.2169 11.2169 11.6802 11.6802 11.7394 11.7394 11.7674 11.7674 12.3160 12.3160 12.4115 12.4115 12.7802 12.7802 12.7987 12.7987 13.3843 13.3843 13.6918 13.6918 13.9598 13.9598 13.9682 13.9682 13.9951 13.9951 14.0224 14.0224 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 0.9940 0.9940 0.9629 0.9629 0.7005 0.7005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2065 ( 8399 PWs) bands (ev): -38.5078 -38.5078 -38.5020 -38.5020 -38.4836 -38.4836 -38.4778 -38.4778 -17.5075 -17.5075 -17.4951 -17.4951 -17.4516 -17.4516 -17.4334 -17.4334 -17.0367 -17.0367 -17.0250 -17.0250 -16.9895 -16.9895 -16.9712 -16.9712 -16.9276 -16.9276 -16.9101 -16.9101 -16.8793 -16.8793 -16.8726 -16.8726 2.8038 2.8038 3.0767 3.0767 3.4887 3.4887 3.5641 3.5641 3.5935 3.5935 3.6548 3.6548 3.6856 3.6856 3.6972 3.6972 3.7217 3.7217 3.7489 3.7489 3.7688 3.7688 3.8059 3.8059 3.8156 3.8156 3.8317 3.8317 3.8859 3.8859 3.8999 3.8999 3.9276 3.9276 4.0669 4.0669 4.0874 4.0874 4.1303 4.1303 4.1602 4.1602 4.2119 4.2119 4.2369 4.2369 4.2677 4.2677 4.2981 4.2981 4.3148 4.3148 4.3443 4.3443 4.3605 4.3605 4.4083 4.4083 4.4240 4.4240 4.4345 4.4345 4.4620 4.4620 4.4818 4.4818 4.5029 4.5029 4.5302 4.5302 4.5412 4.5412 4.5806 4.5806 4.6155 4.6155 4.6285 4.6285 4.6835 4.6835 4.7502 4.7502 4.7874 4.7874 6.0008 6.0008 6.4595 6.4595 7.3355 7.3355 8.6898 8.6898 8.7758 8.7758 9.0288 9.0288 9.1217 9.1217 9.5545 9.5545 10.1141 10.1141 10.6679 10.6679 10.9640 10.9640 11.0968 11.0968 11.4107 11.4107 11.4759 11.4759 11.6626 11.6626 11.8100 11.8100 12.0368 12.0368 12.2014 12.2014 13.2102 13.2102 13.2873 13.2873 13.4744 13.4744 13.6281 13.6281 13.7201 13.7201 13.8313 13.8313 13.9337 13.9337 14.2235 14.2235 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 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 k = 0.0000-0.5774 0.0000 ( 8372 PWs) bands (ev): -38.5055 -38.5055 -38.4934 -38.4934 -38.4921 -38.4921 -38.4800 -38.4800 -17.5042 -17.5042 -17.4805 -17.4805 -17.4692 -17.4692 -17.4386 -17.4386 -17.0437 -17.0437 -17.0148 -17.0148 -16.9949 -16.9949 -16.9598 -16.9598 -16.9313 -16.9313 -16.9003 -16.9003 -16.8898 -16.8898 -16.8735 -16.8735 2.9488 2.9488 3.3763 3.3763 3.4324 3.4324 3.5895 3.5895 3.6419 3.6419 3.6949 3.6949 3.7081 3.7081 3.7202 3.7202 3.7520 3.7520 3.8000 3.8000 3.8038 3.8038 3.8231 3.8231 3.8617 3.8617 3.9107 3.9107 3.9115 3.9115 3.9474 3.9474 4.0104 4.0104 4.0226 4.0226 4.1175 4.1175 4.1382 4.1382 4.1955 4.1955 4.2044 4.2044 4.2289 4.2289 4.2526 4.2526 4.2569 4.2569 4.3217 4.3217 4.3336 4.3336 4.3466 4.3466 4.3738 4.3738 4.3873 4.3873 4.4137 4.4137 4.4471 4.4471 4.4607 4.4607 4.4749 4.4749 4.4804 4.4804 4.5473 4.5473 4.5559 4.5559 4.5584 4.5584 4.6689 4.6689 4.7427 4.7427 4.8022 4.8022 4.8041 4.8041 5.3735 5.3735 6.1353 6.1353 6.7361 6.7361 8.4547 8.4547 8.5815 8.5815 8.8541 8.8541 9.0799 9.0799 9.7794 9.7794 10.6656 10.6656 10.7903 10.7903 10.9367 10.9367 11.3634 11.3634 11.4236 11.4236 11.6874 11.6874 11.9968 11.9968 12.0167 12.0167 12.1295 12.1295 12.3601 12.3601 12.4274 12.4274 12.9114 12.9114 13.2592 13.2592 13.4464 13.4464 13.8671 13.8671 14.0017 14.0017 14.0150 14.0150 14.0264 14.0264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2065 ( 8412 PWs) bands (ev): -38.5038 -38.5038 -38.4992 -38.4992 -38.4864 -38.4864 -38.4817 -38.4817 -17.5006 -17.5006 -17.4907 -17.4907 -17.4573 -17.4573 -17.4440 -17.4440 -17.0395 -17.0395 -17.0270 -17.0270 -16.9818 -16.9818 -16.9651 -16.9651 -16.9262 -16.9262 -16.9106 -16.9106 -16.8828 -16.8828 -16.8756 -16.8756 3.0406 3.0406 3.2295 3.2295 3.5395 3.5395 3.5960 3.5960 3.6316 3.6316 3.6610 3.6610 3.7267 3.7267 3.7317 3.7317 3.7563 3.7563 3.7860 3.7860 3.8027 3.8027 3.8144 3.8144 3.8563 3.8563 3.8812 3.8812 3.9033 3.9033 3.9252 3.9252 4.0394 4.0394 4.0719 4.0719 4.1027 4.1027 4.1556 4.1556 4.1591 4.1591 4.1928 4.1928 4.2424 4.2424 4.2589 4.2589 4.2872 4.2872 4.3229 4.3229 4.3278 4.3278 4.3539 4.3539 4.3897 4.3897 4.4129 4.4129 4.4348 4.4348 4.4487 4.4487 4.4554 4.4554 4.4792 4.4792 4.4896 4.4896 4.5346 4.5346 4.5427 4.5427 4.5730 4.5730 4.6505 4.6505 4.7509 4.7509 4.7749 4.7749 4.8634 4.8634 5.1314 5.1314 5.7356 5.7356 7.6559 7.6559 8.4191 8.4191 8.6881 8.6881 8.9328 8.9328 9.2420 9.2420 9.5611 9.5611 9.7224 9.7224 10.8869 10.8869 10.9142 10.9142 11.3578 11.3578 11.5213 11.5213 11.6113 11.6113 11.7974 11.7974 11.7985 11.7985 11.9685 11.9685 12.4798 12.4798 12.9732 12.9732 13.1017 13.1017 13.3418 13.3418 13.4257 13.4257 13.7610 13.7610 13.8146 13.8146 13.8763 13.8763 14.0702 14.0702 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 8403 PWs) bands (ev): -38.5116 -38.5116 -38.4982 -38.4982 -38.4873 -38.4873 -38.4740 -38.4740 -17.5148 -17.5148 -17.4843 -17.4843 -17.4650 -17.4650 -17.4210 -17.4210 -17.0410 -17.0410 -17.0138 -17.0138 -17.0033 -17.0033 -16.9594 -16.9594 -16.9427 -16.9427 -16.9043 -16.9043 -16.8812 -16.8812 -16.8680 -16.8680 2.5468 2.5468 3.1826 3.1826 3.3832 3.3832 3.5558 3.5558 3.6011 3.6011 3.6175 3.6175 3.6317 3.6317 3.6566 3.6566 3.7046 3.7046 3.7312 3.7312 3.7417 3.7417 3.7569 3.7569 3.7811 3.7811 3.8577 3.8577 3.8749 3.8749 3.8888 3.8888 3.9316 3.9316 4.1040 4.1040 4.1100 4.1100 4.1551 4.1551 4.1790 4.1790 4.2232 4.2232 4.2412 4.2412 4.2597 4.2597 4.3042 4.3042 4.3241 4.3241 4.3680 4.3680 4.3782 4.3782 4.3980 4.3980 4.4102 4.4102 4.4546 4.4546 4.4901 4.4901 4.5027 4.5027 4.5167 4.5167 4.5481 4.5481 4.5497 4.5497 4.6151 4.6151 4.6576 4.6576 4.6805 4.6805 4.7174 4.7174 4.7792 4.7792 4.9554 4.9554 6.1292 6.1292 6.3510 6.3510 7.1430 7.1430 8.3530 8.3530 8.5708 8.5708 9.2459 9.2459 10.1441 10.1441 10.1946 10.1946 10.2423 10.2423 10.4072 10.4072 10.6961 10.6961 11.0448 11.0448 11.3285 11.3285 11.4265 11.4265 11.6781 11.6781 11.7073 11.7073 12.1909 12.1909 12.5615 12.5615 12.6707 12.6707 12.9975 12.9975 13.5911 13.5911 13.7947 13.7947 13.8459 13.8459 13.9154 13.9154 14.0371 14.0371 14.1722 14.1722 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2065 ( 8394 PWs) bands (ev): -38.5093 -38.5093 -38.5033 -38.5033 -38.4823 -38.4823 -38.4763 -38.4763 -17.5102 -17.5102 -17.4973 -17.4973 -17.4486 -17.4486 -17.4290 -17.4290 -17.0391 -17.0391 -17.0161 -17.0161 -16.9998 -16.9998 -16.9708 -16.9707 -16.9289 -16.9289 -16.9107 -16.9107 -16.8793 -16.8793 -16.8692 -16.8692 2.6960 2.6960 3.0043 3.0043 3.4724 3.4724 3.5572 3.5572 3.5777 3.5777 3.6343 3.6343 3.6564 3.6564 3.6780 3.6780 3.7002 3.7002 3.7400 3.7400 3.7519 3.7519 3.7701 3.7701 3.7927 3.7927 3.8294 3.8294 3.8554 3.8554 3.8774 3.8774 3.9078 3.9078 4.0520 4.0520 4.0811 4.0811 4.1079 4.1079 4.1799 4.1799 4.2333 4.2333 4.2578 4.2578 4.2750 4.2750 4.3156 4.3156 4.3281 4.3281 4.3470 4.3470 4.3670 4.3670 4.4019 4.4019 4.4230 4.4230 4.4445 4.4445 4.4768 4.4768 4.4836 4.4836 4.5160 4.5160 4.5300 4.5300 4.5539 4.5539 4.6100 4.6100 4.6279 4.6279 4.6633 4.6633 4.6948 4.6948 4.7637 4.7637 4.7734 4.7734 6.5000 6.5000 6.7052 6.7052 7.3697 7.3697 8.1996 8.1996 8.2726 8.2726 9.0336 9.0336 9.7766 9.7766 10.3341 10.3341 10.3616 10.3616 10.5602 10.5602 10.7830 10.7830 10.8583 10.8583 11.2213 11.2213 11.4144 11.4144 11.4913 11.4913 11.7983 11.7983 12.0014 12.0014 12.0835 12.0835 13.2963 13.2963 13.3667 13.3667 13.6083 13.6083 13.6353 13.6353 13.7246 13.7246 13.8400 13.8400 13.9901 13.9901 14.2298 14.2298 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 0.6283 0.6283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8391 PWs) bands (ev): -38.5055 -38.5055 -38.4934 -38.4934 -38.4921 -38.4921 -38.4800 -38.4800 -17.5043 -17.5043 -17.4814 -17.4814 -17.4684 -17.4684 -17.4385 -17.4385 -17.0470 -17.0470 -17.0095 -17.0095 -16.9981 -16.9981 -16.9538 -16.9538 -16.9318 -16.9318 -16.9110 -16.9110 -16.8860 -16.8860 -16.8710 -16.8710 2.9500 2.9500 3.4145 3.4145 3.4509 3.4509 3.5934 3.5934 3.6298 3.6298 3.6700 3.6700 3.7035 3.7035 3.7224 3.7224 3.7448 3.7448 3.7631 3.7631 3.7831 3.7831 3.8308 3.8308 3.8453 3.8453 3.8844 3.8844 3.9137 3.9137 3.9316 3.9316 3.9865 3.9865 4.0139 4.0139 4.0961 4.0961 4.1470 4.1470 4.1877 4.1877 4.2077 4.2077 4.2297 4.2297 4.2438 4.2438 4.2683 4.2683 4.2918 4.2918 4.3113 4.3113 4.3402 4.3402 4.3752 4.3752 4.3969 4.3969 4.4249 4.4249 4.4437 4.4437 4.4600 4.4600 4.4803 4.4803 4.5027 4.5027 4.5286 4.5286 4.5674 4.5674 4.5801 4.5801 4.6276 4.6276 4.7074 4.7074 4.7540 4.7540 5.2022 5.2022 5.4570 5.4570 6.2050 6.2050 6.6891 6.6891 7.7037 7.7037 8.1632 8.1632 8.7455 8.7455 9.9972 9.9972 10.1393 10.1393 10.7552 10.7552 10.7711 10.7711 11.1966 11.1966 11.3510 11.3510 11.4102 11.4102 11.7162 11.7162 11.8512 11.8512 11.8627 11.8627 12.1317 12.1317 12.3179 12.3179 12.4799 12.4799 12.8475 12.8475 13.3274 13.3274 13.5099 13.5099 13.6548 13.6548 13.9653 13.9653 14.0499 14.0499 14.0620 14.0620 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 0.9122 0.9122 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2065 ( 8404 PWs) bands (ev): -38.5038 -38.5038 -38.4992 -38.4992 -38.4864 -38.4864 -38.4817 -38.4817 -17.5008 -17.5008 -17.4907 -17.4907 -17.4574 -17.4574 -17.4436 -17.4436 -17.0468 -17.0468 -17.0143 -17.0143 -16.9930 -16.9930 -16.9537 -16.9537 -16.9295 -16.9295 -16.9131 -16.9131 -16.8886 -16.8886 -16.8695 -16.8695 3.0508 3.0508 3.2568 3.2568 3.5451 3.5451 3.5976 3.5976 3.6267 3.6267 3.6784 3.6784 3.7044 3.7044 3.7212 3.7212 3.7489 3.7489 3.7602 3.7602 3.7913 3.7913 3.8120 3.8120 3.8512 3.8512 3.8644 3.8644 3.8932 3.8932 3.9075 3.9075 4.0053 4.0053 4.0421 4.0421 4.1054 4.1054 4.1384 4.1384 4.1593 4.1593 4.2135 4.2135 4.2300 4.2300 4.2558 4.2558 4.2854 4.2854 4.3087 4.3087 4.3312 4.3312 4.3540 4.3540 4.3822 4.3822 4.4057 4.4057 4.4299 4.4299 4.4476 4.4476 4.4608 4.4608 4.4996 4.4996 4.5075 4.5075 4.5349 4.5349 4.5516 4.5516 4.5706 4.5706 4.6320 4.6320 4.7018 4.7018 4.7459 4.7459 4.8732 4.8732 5.5437 5.5437 5.9701 5.9701 7.4661 7.4661 7.6700 7.6700 7.8544 7.8544 9.2590 9.2590 9.5952 9.5952 10.3173 10.3173 10.4489 10.4489 10.6111 10.6111 11.0454 11.0454 11.2188 11.2188 11.4600 11.4600 11.5715 11.5715 11.6844 11.6844 11.8212 11.8212 12.0937 12.0937 12.4275 12.4275 12.9485 12.9485 13.0298 13.0298 13.2284 13.2284 13.5117 13.5117 13.5552 13.5552 13.7535 13.7535 13.8365 13.8365 13.9547 13.9547 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 0.6699 0.6699 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8403 PWs) bands (ev): -38.4995 -38.4995 -38.4995 -38.4995 -38.4861 -38.4861 -38.4861 -38.4861 -17.4955 -17.4955 -17.4902 -17.4902 -17.4593 -17.4593 -17.4501 -17.4501 -17.0510 -17.0510 -17.0039 -17.0039 -16.9994 -16.9994 -16.9400 -16.9400 -16.9295 -16.9295 -16.9262 -16.9262 -16.8875 -16.8875 -16.8692 -16.8692 3.1331 3.1331 3.4709 3.4709 3.5926 3.5926 3.6295 3.6295 3.6489 3.6489 3.6653 3.6653 3.6914 3.6914 3.7298 3.7298 3.7304 3.7304 3.7697 3.7697 3.7841 3.7841 3.8026 3.8026 3.8532 3.8532 3.8837 3.8837 3.8915 3.8915 3.9218 3.9218 3.9399 3.9399 4.0141 4.0141 4.0868 4.0868 4.1154 4.1154 4.1990 4.1990 4.2082 4.2082 4.2264 4.2264 4.2272 4.2272 4.2620 4.2620 4.2713 4.2713 4.3155 4.3155 4.3487 4.3487 4.3588 4.3588 4.3706 4.3706 4.3991 4.3991 4.4528 4.4528 4.4657 4.4657 4.4914 4.4914 4.4949 4.4949 4.4979 4.4979 4.6228 4.6228 4.6251 4.6251 4.6517 4.6517 4.6630 4.6630 4.8144 4.8144 5.4406 5.4406 5.4798 5.4798 5.5777 5.5777 6.8984 6.8984 7.4255 7.4255 7.4351 7.4351 9.1350 9.1350 9.1445 9.1445 10.9721 10.9721 11.1229 11.1229 11.3105 11.3105 11.3135 11.3135 11.5646 11.5646 11.5967 11.5967 11.5973 11.5973 11.7141 11.7141 11.7204 11.7204 11.9081 11.9081 11.9786 11.9786 12.8090 12.8090 12.8274 12.8274 13.1095 13.1095 13.1127 13.1127 13.7180 13.7180 13.9330 13.9330 14.0471 14.0471 14.0555 14.0555 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 0.9996 0.9996 0.0024 0.0024 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2065 ( 8379 PWs) bands (ev): -38.4994 -38.4994 -38.4994 -38.4994 -38.4861 -38.4861 -38.4861 -38.4861 -17.4955 -17.4955 -17.4897 -17.4897 -17.4591 -17.4591 -17.4506 -17.4506 -17.0523 -17.0523 -17.0035 -17.0035 -16.9991 -16.9991 -16.9357 -16.9357 -16.9296 -16.9296 -16.9265 -16.9265 -16.8935 -16.8935 -16.8664 -16.8664 3.2156 3.2156 3.3854 3.3854 3.5981 3.5981 3.6261 3.6261 3.6426 3.6426 3.6788 3.6788 3.7057 3.7057 3.7291 3.7291 3.7580 3.7580 3.7706 3.7706 3.8042 3.8042 3.8102 3.8102 3.8129 3.8129 3.8646 3.8646 3.8796 3.8796 3.8906 3.8906 3.9156 3.9156 4.0513 4.0513 4.1011 4.1011 4.1440 4.1440 4.1550 4.1550 4.1938 4.1938 4.2264 4.2264 4.2515 4.2515 4.2765 4.2765 4.2821 4.2821 4.3223 4.3223 4.3613 4.3613 4.3693 4.3693 4.3943 4.3943 4.3953 4.3953 4.4473 4.4473 4.4932 4.4932 4.4950 4.4950 4.5137 4.5137 4.5330 4.5330 4.5863 4.5863 4.5973 4.5973 4.6615 4.6615 4.6717 4.6717 4.8291 4.8291 5.1097 5.1097 5.5529 5.5529 5.5819 5.5819 7.0425 7.0425 7.0483 7.0483 7.8445 7.8445 9.5066 9.5066 9.8229 9.8229 9.8342 9.8342 11.0171 11.0171 11.0232 11.0232 11.3334 11.3334 11.4547 11.4547 11.4561 11.4561 11.4983 11.4983 11.6574 11.6574 11.6629 11.6629 12.2107 12.2107 12.7397 12.7397 12.7611 12.7611 12.8122 12.8122 13.0407 13.0407 13.1676 13.1676 13.1693 13.1693 13.6848 13.6848 13.9329 13.9329 13.9462 13.9462 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.2284 ev ! total energy = -1578.44925704 Ry Harris-Foulkes estimate = -1578.44925705 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -630.79431597 Ry hartree contribution = 461.03446999 Ry xc contribution = -447.44048449 Ry ewald contribution = -961.24819982 Ry smearing contrib. (-TS) = -0.00072675 Ry convergence has been achieved in 10 iterations Writing output data file ScZn2.save init_run : 5.42s CPU 5.57s WALL ( 1 calls) electrons : 185.86s CPU 187.29s WALL ( 1 calls) Called by init_run: wfcinit : 4.88s CPU 4.94s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 165.60s CPU 166.83s WALL ( 11 calls) sum_band : 18.38s CPU 18.54s WALL ( 11 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.10s WALL ( 11 calls) newd : 1.77s CPU 1.82s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 322 calls) cegterg : 163.24s CPU 164.41s WALL ( 154 calls) Called by sum_band: sum_band:bec : 2.34s CPU 2.35s WALL ( 154 calls) addusdens : 0.82s CPU 0.82s WALL ( 11 calls) Called by *egterg: h_psi : 87.54s CPU 88.59s WALL ( 863 calls) s_psi : 9.58s CPU 9.60s WALL ( 863 calls) g_psi : 0.07s CPU 0.07s WALL ( 695 calls) cdiaghg : 57.46s CPU 57.65s WALL ( 835 calls) cegterg:over : 5.78s CPU 5.74s WALL ( 695 calls) cegterg:upda : 3.44s CPU 3.52s WALL ( 695 calls) cegterg:last : 1.38s CPU 1.35s WALL ( 159 calls) cdiaghg:chol : 2.29s CPU 2.31s WALL ( 835 calls) cdiaghg:inve : 1.84s CPU 1.91s WALL ( 835 calls) cdiaghg:para : 4.21s CPU 4.11s WALL ( 1670 calls) Called by h_psi: h_psi:vloc : 73.47s CPU 74.48s WALL ( 863 calls) h_psi:vnl : 13.95s CPU 13.97s WALL ( 863 calls) add_vuspsi : 7.40s CPU 7.43s WALL ( 863 calls) General routines calbec : 8.72s CPU 8.75s WALL ( 1017 calls) fft : 0.30s CPU 0.31s WALL ( 335 calls) ffts : 0.04s CPU 0.04s WALL ( 88 calls) fftw : 83.16s CPU 84.23s WALL ( 356088 calls) interpolate : 0.11s CPU 0.12s WALL ( 88 calls) Parallel routines fft_scatter : 59.14s CPU 59.56s WALL ( 356511 calls) PWSCF : 3m19.42s CPU 3m23.25s WALL This run was terminated on: 9:15:34 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=