Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:38:20 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 18 5 696 372 61 Max 29 19 6 701 385 66 Sum 1041 681 213 25173 13613 2301 bravais-lattice index = 14 lattice parameter (alat) = 6.8692 a.u. unit-cell volume = 324.1229 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 46.0000 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)= 6.869154 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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. # 3 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 Ni 10.00 58.69340 Ni( 1.00) Cu 11.00 63.54600 Cu( 1.00) Zn 12.00 65.40900 Zn( 1.00) 16 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -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 = 5 180 deg rotation - cart. axis [0,1,1] cryst. s( 5) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 6 180 deg rotation - cart. axis [0,1,-1] cryst. s( 6) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 7 90 deg rotation - cart. axis [-1,0,0] cryst. s( 7) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 8 90 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(13) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(14) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(15) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [-1,0,0] -2C4 -7 -8 90 deg rotation - cart. axis [-1,0,0] E C2 -C2 4 -4 180 deg rotation - cart. axis [1,0,0] 2C2'-2C2' 2 -2 3 -3 180 deg rotation - cart. axis [0,0,1] 2C2''-2C2' 5 6 -6 -5 180 deg rotation - cart. axis [0,1,1] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [-1,0,0] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [-1,0,0] E s_h -s_h 12 -12 inv. 180 deg rotation - cart. axis [1,0,0] 2s_v-2s_v 10 -10 11 -11 inv. 180 deg rotation - cart. axis [0,0,1] 2s_d-2s_d 13 14 -14 -13 inv. 180 deg rotation - cart. axis [0,1,1] Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0116618 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0116618 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0116618 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0116618 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0233236 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0233236 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0116618 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0233236 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0116618 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0466472 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0466472 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0233236 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0466472 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0233236 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0466472 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0233236 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 k( 21) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0058309 k( 22) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0058309 k( 23) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0058309 k( 24) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0233236 k( 25) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0233236 k( 26) = ( 0.2857143 -0.0000000 0.1428571), wk = 0.0233236 k( 27) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0233236 k( 28) = ( 0.4285714 -0.0000000 0.1428571), wk = 0.0233236 k( 29) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0233236 k( 30) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0233236 k( 31) = ( 0.4285714 -0.0000000 0.2857143), wk = 0.0233236 k( 32) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0233236 k( 33) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0233236 k( 34) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0233236 k( 35) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0466472 k( 36) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0466472 k( 37) = ( 0.4285714 0.1428571 0.2857143), wk = 0.0466472 k( 38) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0466472 k( 39) = ( 0.4285714 0.2857143 0.2857143), wk = 0.0233236 k( 40) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0466472 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0116618 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0116618 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0116618 k( 5) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0116618 k( 6) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0233236 k( 7) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0233236 k( 8) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0116618 k( 9) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0233236 k( 10) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0116618 k( 11) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0233236 k( 12) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0466472 k( 13) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0466472 k( 14) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0233236 k( 15) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0466472 k( 16) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0233236 k( 17) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0233236 k( 18) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0466472 k( 19) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0233236 k( 20) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0233236 k( 21) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0058309 k( 22) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0058309 k( 23) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0058309 k( 24) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0233236 k( 25) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0233236 k( 26) = ( 0.2857143 0.0000000 0.1428571), wk = 0.0233236 k( 27) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0233236 k( 28) = ( 0.4285714 0.0000000 0.1428571), wk = 0.0233236 k( 29) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0233236 k( 30) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0233236 k( 31) = ( 0.4285714 0.0000000 0.2857143), wk = 0.0233236 k( 32) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0233236 k( 33) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0233236 k( 34) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0233236 k( 35) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0466472 k( 36) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0466472 k( 37) = ( 0.4285714 0.1428571 0.2857143), wk = 0.0466472 k( 38) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0466472 k( 39) = ( 0.4285714 0.2857143 0.2857143), wk = 0.0233236 k( 40) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0466472 Dense grid: 25173 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 13613 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 98, 52) NL pseudopotentials 0.10 Mb ( 49, 136) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 701) G-vector shells 0.00 Mb ( 187) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.31 Mb ( 98, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.22 Mb ( 136, 2, 52) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 43.99587, renormalised to 44.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 31.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 6.5 secs total energy = -493.13650961 Ry Harris-Foulkes estimate = -494.54488710 Ry estimated scf accuracy < 1.60291439 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-03, avg # of iterations = 4.2 total cpu time spent up to now is 10.3 secs total energy = -490.82937378 Ry Harris-Foulkes estimate = -500.21736745 Ry estimated scf accuracy < 49.76310535 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-03, avg # of iterations = 3.7 total cpu time spent up to now is 13.7 secs total energy = -494.29786816 Ry Harris-Foulkes estimate = -494.60934513 Ry estimated scf accuracy < 1.05665677 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-03, avg # of iterations = 1.9 total cpu time spent up to now is 15.9 secs total energy = -494.38964861 Ry Harris-Foulkes estimate = -494.40089181 Ry estimated scf accuracy < 0.06977671 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-04, avg # of iterations = 2.8 total cpu time spent up to now is 18.3 secs total energy = -494.39022801 Ry Harris-Foulkes estimate = -494.39673171 Ry estimated scf accuracy < 0.01961668 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-05, avg # of iterations = 2.5 total cpu time spent up to now is 20.8 secs total energy = -494.39333341 Ry Harris-Foulkes estimate = -494.39347663 Ry estimated scf accuracy < 0.00052740 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 3.6 total cpu time spent up to now is 23.8 secs total energy = -494.39341856 Ry Harris-Foulkes estimate = -494.39343428 Ry estimated scf accuracy < 0.00003531 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.02E-08, avg # of iterations = 2.3 total cpu time spent up to now is 26.2 secs total energy = -494.39342159 Ry Harris-Foulkes estimate = -494.39342510 Ry estimated scf accuracy < 0.00001342 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-08, avg # of iterations = 2.0 total cpu time spent up to now is 28.4 secs total energy = -494.39342103 Ry Harris-Foulkes estimate = -494.39342360 Ry estimated scf accuracy < 0.00000800 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-08, avg # of iterations = 1.9 total cpu time spent up to now is 30.6 secs total energy = -494.39342184 Ry Harris-Foulkes estimate = -494.39342196 Ry estimated scf accuracy < 0.00000029 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-10, avg # of iterations = 2.9 total cpu time spent up to now is 33.3 secs total energy = -494.39342190 Ry Harris-Foulkes estimate = -494.39342191 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-11, avg # of iterations = 2.0 total cpu time spent up to now is 35.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1743 PWs) bands (ev): 2.9984 2.9984 5.2923 5.2923 5.3403 5.3403 5.6575 5.6575 5.6929 5.6929 5.7974 5.7974 8.0537 8.0537 8.9659 8.9659 9.1526 9.1526 9.2966 9.2966 9.3430 9.3430 9.6481 9.6481 10.3556 10.3556 10.4326 10.4326 10.7813 10.7813 11.1995 11.1995 11.7115 11.7115 11.8447 11.8447 11.8566 11.8566 12.2725 12.2725 12.3338 12.3338 13.7421 13.7421 13.7762 13.7762 13.7771 13.7771 18.9731 18.9731 19.4374 19.4374 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 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 0.1429 ( 1735 PWs) bands (ev): 3.2389 3.2389 5.3202 5.3202 5.3740 5.3740 5.6754 5.6754 5.7128 5.7128 5.8096 5.8096 8.1232 8.1232 9.0110 9.0110 9.1696 9.1696 9.3116 9.3116 9.3632 9.3632 9.5664 9.5664 10.2342 10.2342 10.3750 10.3750 10.7133 10.7133 10.9141 10.9141 11.5702 11.5702 11.6880 11.6880 11.8220 11.8220 12.0138 12.0138 12.3000 12.3000 12.6761 12.6761 14.4006 14.4006 14.4174 14.4174 19.1709 19.1709 19.5423 19.5423 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 0.9964 0.9964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2857 ( 1719 PWs) bands (ev): 3.9310 3.9310 5.3778 5.3778 5.4596 5.4596 5.7175 5.7175 5.7693 5.7693 5.8382 5.8382 8.0904 8.0904 8.9259 8.9259 9.1438 9.1438 9.3520 9.3520 9.4062 9.4062 9.5134 9.5134 9.9726 9.9726 10.2812 10.2812 10.3582 10.3582 10.5040 10.5040 10.8297 10.8297 11.3857 11.3857 11.6106 11.6106 11.7965 11.7965 11.9043 11.9043 12.2903 12.2903 15.7565 15.7565 15.7874 15.7874 19.4298 19.4298 19.7645 19.7645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4286 ( 1710 PWs) bands (ev): 4.8378 4.8378 5.4216 5.4216 5.6014 5.6014 5.7538 5.7538 5.8584 5.8584 5.9237 5.9237 6.9715 6.9715 8.9013 8.9013 9.3129 9.3129 9.3621 9.3621 9.4520 9.4520 9.6545 9.6545 9.7991 9.7991 9.9276 9.9276 10.1786 10.1786 10.2562 10.2562 10.3737 10.3737 11.2533 11.2533 11.3958 11.3958 11.7423 11.7423 11.7638 11.7638 12.2844 12.2844 17.4501 17.4501 17.5014 17.5014 19.4591 19.4591 19.5151 19.5151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1429 ( 1727 PWs) bands (ev): 3.4759 3.4759 5.3450 5.3450 5.4061 5.4061 5.6909 5.6909 5.7328 5.7328 5.8198 5.8198 8.1969 8.1969 9.0449 9.0449 9.2172 9.2172 9.2510 9.2510 9.4389 9.4389 9.4977 9.4977 10.0517 10.0517 10.4008 10.4008 10.6078 10.6078 10.6663 10.6663 11.2662 11.2662 11.7063 11.7063 11.7771 11.7771 11.9277 11.9277 12.1792 12.1792 13.2270 13.2270 13.2966 13.2966 14.9298 14.9298 19.3975 19.3975 21.1079 21.1079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.2857 ( 1717 PWs) bands (ev): 4.1547 4.1547 5.3971 5.3971 5.4831 5.4831 5.7281 5.7281 5.7889 5.7889 5.8491 5.8491 8.1966 8.1966 8.9551 8.9551 9.1543 9.1543 9.2371 9.2371 9.4333 9.4333 9.5675 9.5675 9.8214 9.8214 10.0737 10.0737 10.3695 10.3695 10.4996 10.4996 10.7611 10.7611 11.5367 11.5367 11.6098 11.6098 11.7554 11.7554 12.0726 12.0726 12.1347 12.1347 14.3839 14.3839 16.1647 16.1647 19.2628 19.2628 19.7336 19.7336 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.4286 ( 1705 PWs) bands (ev): 5.0126 5.0126 5.4412 5.4412 5.5886 5.5886 5.7620 5.7620 5.8271 5.8271 6.0472 6.0472 7.1131 7.1131 8.9603 8.9603 9.2405 9.2405 9.2789 9.2789 9.4276 9.4276 9.5793 9.5793 9.7125 9.7125 9.9324 9.9324 10.2696 10.2696 10.3234 10.3234 10.3885 10.3885 11.3244 11.3244 11.4071 11.4071 11.7127 11.7127 11.7789 11.7789 12.1168 12.1168 15.7262 15.7262 17.3907 17.3907 17.7917 17.7917 19.7816 19.7816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2857 ( 1716 PWs) bands (ev): 4.7736 4.7736 5.4312 5.4312 5.5511 5.5511 5.7578 5.7578 5.8468 5.8468 5.8854 5.8854 8.4279 8.4279 8.7340 8.7340 9.1525 9.1525 9.2069 9.2069 9.2861 9.2861 9.5239 9.5239 9.6856 9.6856 9.9086 9.9086 10.3569 10.3569 10.4685 10.4685 10.5809 10.5809 11.5005 11.5005 11.6285 11.6285 11.6800 11.6800 11.8364 11.8364 12.6928 12.6928 12.7674 12.7674 16.9564 16.9564 17.2290 17.2290 20.0750 20.0750 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 0.9880 0.9880 0.2534 0.2534 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.4286 ( 1700 PWs) bands (ev): 5.3428 5.3428 5.4507 5.4507 5.6846 5.6846 5.7906 5.7906 5.8724 5.8724 6.2733 6.2733 7.5414 7.5414 8.8324 8.8324 9.1213 9.1213 9.2319 9.2319 9.3505 9.3505 9.3810 9.3810 9.5603 9.5603 10.1229 10.1229 10.2540 10.2540 10.4064 10.4064 10.4528 10.4528 11.3208 11.3208 11.5731 11.5731 11.6669 11.6669 11.7430 11.7430 11.9147 11.9147 13.7207 13.7207 15.1041 15.1041 18.7080 18.7080 20.6433 20.6433 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.4286 ( 1694 PWs) bands (ev): 5.4178 5.4178 5.4592 5.4592 5.7828 5.7828 5.8066 5.8066 6.0089 6.0089 6.9208 6.9208 7.9289 7.9289 8.1830 8.1830 9.0329 9.0329 9.2393 9.2393 9.3438 9.3438 9.3803 9.3803 9.4981 9.4981 10.1793 10.1793 10.2820 10.2820 10.4119 10.4119 10.4837 10.4837 11.2697 11.2697 11.3746 11.3746 11.6442 11.6442 11.8269 11.8269 12.3112 12.3112 12.5547 12.5547 13.4535 13.4535 20.0290 20.0290 21.4542 21.4542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1429 ( 1710 PWs) bands (ev): 3.7118 3.7118 5.3727 5.3727 5.4302 5.4302 5.7041 5.7041 5.7502 5.7502 5.8338 5.8338 8.2472 8.2472 9.0030 9.0030 9.1223 9.1223 9.2520 9.2520 9.4184 9.4184 9.5793 9.5793 9.9778 9.9778 10.3390 10.3390 10.6382 10.6382 10.6763 10.6763 11.1865 11.1865 11.6022 11.6022 11.6475 11.6475 11.7691 11.7691 11.9446 11.9446 13.5327 13.5327 13.7681 13.7681 13.8682 13.8682 21.0520 21.0520 21.4060 21.4060 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.2857 ( 1718 PWs) bands (ev): 4.3708 4.3708 5.4131 5.4131 5.5026 5.5026 5.7317 5.7317 5.7977 5.7977 5.8764 5.8764 8.2467 8.2467 8.9788 8.9788 9.0608 9.0608 9.3104 9.3104 9.3868 9.3868 9.5980 9.5980 9.7648 9.7648 10.0727 10.0727 10.3457 10.3457 10.5058 10.5058 10.7596 10.7596 11.4627 11.4627 11.5447 11.5447 11.6791 11.6791 11.9534 11.9534 12.3639 12.3639 14.6702 14.6702 14.7094 14.7094 19.4732 19.4732 19.7354 19.7354 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.4286 ( 1710 PWs) bands (ev): 5.1587 5.1587 5.4494 5.4494 5.5801 5.5801 5.7634 5.7634 5.8165 5.8165 6.1502 6.1502 7.2701 7.2701 8.9646 8.9646 9.1062 9.1062 9.3994 9.3994 9.4681 9.4681 9.5613 9.5613 9.7244 9.7244 9.8796 9.8796 10.1459 10.1459 10.3318 10.3318 10.4609 10.4609 11.3480 11.3480 11.4306 11.4306 11.6635 11.6635 11.8006 11.8006 12.0414 12.0414 15.7876 15.7876 15.9756 15.9756 17.5936 17.5936 17.9521 17.9521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.2857 ( 1715 PWs) bands (ev): 4.9350 4.9350 5.4330 5.4330 5.5773 5.5773 5.7391 5.7391 5.8499 5.8499 5.9497 5.9497 8.3646 8.3646 8.8634 8.8634 9.0915 9.0915 9.2055 9.2055 9.3995 9.3995 9.5448 9.5448 9.6927 9.6927 9.8837 9.8837 10.3743 10.3743 10.4810 10.4810 10.5702 10.5702 11.4660 11.4660 11.5030 11.5030 11.6268 11.6268 11.8287 11.8287 12.8901 12.8901 12.9208 12.9208 15.3585 15.3585 17.4134 17.4134 20.3347 20.3347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.4286 ( 1706 PWs) bands (ev): 5.3704 5.3704 5.4450 5.4450 5.6845 5.6845 5.7524 5.7524 5.8954 5.8954 6.4215 6.4215 7.7033 7.7033 8.6788 8.6788 9.2165 9.2165 9.2930 9.2930 9.3998 9.3998 9.4951 9.4951 9.5978 9.5978 10.0421 10.0421 10.2313 10.2313 10.3853 10.3853 10.5157 10.5157 11.3552 11.3552 11.4890 11.4890 11.6110 11.6110 11.7720 11.7720 11.9897 11.9897 13.8052 13.8052 15.0498 15.0498 16.9930 16.9930 18.5671 18.5671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.4286 ( 1699 PWs) bands (ev): 5.4080 5.4080 5.4504 5.4504 5.7306 5.7306 5.7767 5.7767 6.0002 6.0002 7.0619 7.0619 8.1360 8.1360 8.1579 8.1579 9.1038 9.1038 9.2686 9.2686 9.3838 9.3838 9.4246 9.4246 9.7551 9.7551 10.1304 10.1304 10.2817 10.2817 10.3836 10.3836 10.4791 10.4791 11.3138 11.3138 11.3694 11.3694 11.7348 11.7348 11.7991 11.7991 12.3044 12.3044 12.5502 12.5502 13.4407 13.4407 17.9598 17.9598 19.6758 19.6758 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.2857 ( 1706 PWs) bands (ev): 5.2423 5.2423 5.4250 5.4250 5.6615 5.6615 5.7547 5.7547 5.8852 5.8852 6.1750 6.1750 8.2072 8.2072 8.9691 8.9691 9.1447 9.1447 9.2515 9.2515 9.4784 9.4784 9.6531 9.6531 9.6945 9.6945 9.8878 9.8878 10.3555 10.3555 10.4836 10.4836 10.5420 10.5420 11.3083 11.3083 11.4310 11.4310 11.5533 11.5533 11.7508 11.7508 13.1619 13.1619 13.3850 13.3850 13.5158 13.5158 17.8720 17.8720 18.2429 18.2429 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.4286 ( 1702 PWs) bands (ev): 5.3687 5.3687 5.4175 5.4175 5.6536 5.6536 5.8119 5.8119 5.9270 5.9270 6.8025 6.8025 8.0322 8.0322 8.6371 8.6371 9.1719 9.1719 9.4453 9.4453 9.5564 9.5564 9.6308 9.6308 9.7661 9.7661 9.9736 9.9736 10.1935 10.1935 10.3952 10.3952 10.5871 10.5871 11.3651 11.3651 11.4055 11.4055 11.5538 11.5538 11.7232 11.7232 12.1497 12.1497 13.7237 13.7237 14.0125 14.0125 16.3794 16.3794 16.9171 16.9171 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.4286 ( 1707 PWs) bands (ev): 5.3733 5.3733 5.3807 5.3807 5.6132 5.6132 5.8439 5.8439 5.9808 5.9808 7.2240 7.2240 8.3160 8.3160 8.6351 8.6351 8.9727 8.9727 9.5107 9.5107 9.5511 9.5511 9.7286 9.7286 10.0428 10.0428 10.1125 10.1125 10.2772 10.2772 10.4809 10.4809 10.6054 10.6054 11.3642 11.3642 11.3938 11.3938 11.6763 11.6763 11.8223 11.8223 12.3082 12.3082 12.4739 12.4739 13.1738 13.1738 16.2669 16.2669 17.5189 17.5189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.4286 ( 1700 PWs) bands (ev): 5.3052 5.3052 5.3440 5.3440 5.5499 5.5499 5.9263 5.9263 5.9643 5.9643 7.2509 7.2509 8.6453 8.6453 8.8419 8.8419 8.9266 8.9266 9.7558 9.7558 9.8393 9.8393 9.9946 9.9946 10.1427 10.1427 10.2582 10.2582 10.4691 10.4691 10.5427 10.5427 10.9455 10.9455 11.3003 11.3003 11.5019 11.5019 11.6216 11.6216 11.7260 11.7260 12.2068 12.2068 12.3485 12.3485 12.3872 12.3872 15.7686 15.7686 16.4519 16.4519 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 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 1735 PWs) bands (ev): 3.2428 3.2428 5.3307 5.3307 5.3647 5.3647 5.6797 5.6797 5.7110 5.7110 5.8110 5.8110 8.1058 8.1058 8.9658 8.9658 9.0359 9.0359 9.2732 9.2732 9.3301 9.3301 9.7403 9.7403 10.2787 10.2787 10.3675 10.3675 10.7778 10.7778 11.1994 11.1994 11.6290 11.6290 11.6519 11.6519 11.7899 11.7899 11.9256 11.9256 12.0012 12.0012 12.7220 12.7220 14.4224 14.4224 14.4337 14.4337 19.2440 19.2440 19.5260 19.5260 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 0.9057 0.9057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 1719 PWs) bands (ev): 3.9544 3.9544 5.4180 5.4180 5.4186 5.4186 5.7380 5.7380 5.7544 5.7544 5.8427 5.8427 8.0542 8.0542 8.6121 8.6121 8.9652 8.9652 9.1826 9.1826 9.2617 9.2617 10.0031 10.0031 10.1730 10.1730 10.3064 10.3064 10.6217 10.6217 10.7742 10.7742 11.2018 11.2018 11.4110 11.4110 11.4387 11.4387 11.5313 11.5313 11.7304 11.7304 12.0134 12.0134 15.7703 15.7703 15.7816 15.7816 19.5705 19.5705 19.8156 19.8156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 1710 PWs) bands (ev): 4.9561 4.9561 5.4589 5.4589 5.5522 5.5522 5.7915 5.7915 5.8186 5.8186 5.8690 5.8690 6.9067 6.9067 8.5424 8.5424 8.9644 8.9644 9.0769 9.0769 9.1662 9.1662 9.9806 9.9806 10.3139 10.3139 10.3479 10.3479 10.3620 10.3620 10.7773 10.7773 11.0619 11.0619 11.1104 11.1104 11.2041 11.2041 11.2134 11.2134 11.6864 11.6864 11.8120 11.8120 17.4524 17.4524 17.4733 17.4733 19.4455 19.4455 19.4615 19.4615 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 1727 PWs) bands (ev): 3.4797 3.4797 5.3534 5.3534 5.3984 5.3984 5.6940 5.6940 5.7307 5.7307 5.8222 5.8222 8.1774 8.1774 9.0006 9.0006 9.0670 9.0670 9.2711 9.2711 9.3568 9.3568 9.6487 9.6487 10.1786 10.1786 10.2925 10.2925 10.7135 10.7135 10.9274 10.9274 11.4547 11.4547 11.5593 11.5593 11.6543 11.6543 11.7571 11.7571 12.0707 12.0707 13.1031 13.1031 13.4948 13.4948 14.9435 14.9435 19.4551 19.4551 21.0253 21.0253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 1717 PWs) bands (ev): 4.1581 4.1581 5.4004 5.4004 5.4774 5.4774 5.7306 5.7306 5.7847 5.7847 5.8540 5.8540 8.1631 8.1631 8.9424 8.9424 9.1081 9.1081 9.2369 9.2369 9.4544 9.4544 9.5479 9.5479 9.9574 9.9574 10.0983 10.0983 10.4587 10.4587 10.5243 10.5243 10.7354 10.7354 11.3993 11.3993 11.5085 11.5085 11.7109 11.7109 12.1228 12.1228 12.1634 12.1634 14.4052 14.4052 16.1896 16.1896 19.2239 19.2239 19.7739 19.7739 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1429 ( 1717 PWs) bands (ev): 4.1775 4.1775 5.4170 5.4170 5.4624 5.4624 5.7392 5.7392 5.7822 5.7822 5.8510 5.8510 8.1453 8.1453 8.6609 8.6609 8.9913 8.9913 9.1514 9.1514 9.2998 9.2998 9.8852 9.8852 10.1024 10.1024 10.2340 10.2340 10.6507 10.6507 10.7179 10.7179 10.9108 10.9108 11.3716 11.3716 11.4361 11.4361 11.5876 11.5876 11.7287 11.7287 12.1984 12.1984 14.4269 14.4269 16.1781 16.1781 19.2279 19.2279 19.8571 19.8571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 1705 PWs) bands (ev): 5.0199 5.0199 5.4358 5.4358 5.5685 5.5685 5.7663 5.7663 5.8308 5.8308 6.0549 6.0549 7.1127 7.1127 8.9656 8.9656 9.2158 9.2158 9.3188 9.3188 9.5238 9.5238 9.6583 9.6583 9.7385 9.7385 9.8802 9.8802 10.1661 10.1661 10.2622 10.2622 10.3318 10.3318 11.3042 11.3042 11.4229 11.4229 11.6996 11.6996 11.8095 11.8095 12.1435 12.1435 15.7038 15.7038 17.3525 17.3525 17.8355 17.8355 19.8302 19.8302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1429 ( 1705 PWs) bands (ev): 5.1217 5.1217 5.4600 5.4600 5.5565 5.5565 5.7749 5.7749 5.8497 5.8497 5.9674 5.9674 7.0326 7.0326 8.6205 8.6205 9.0053 9.0053 9.0340 9.0340 9.1805 9.1805 9.9430 9.9430 10.2178 10.2178 10.2675 10.2675 10.4150 10.4150 10.6806 10.6806 10.8259 10.8259 11.0849 11.0849 11.2199 11.2199 11.4165 11.4165 11.6421 11.6421 11.8696 11.8696 15.7404 15.7404 17.3454 17.3454 17.8076 17.8076 19.7602 19.7602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 1716 PWs) bands (ev): 4.7915 4.7915 5.4368 5.4368 5.5423 5.5423 5.7635 5.7635 5.8389 5.8389 5.8879 5.8879 8.2986 8.2986 8.6713 8.6713 9.0239 9.0239 9.1043 9.1043 9.4682 9.4682 9.7096 9.7096 9.8819 9.8819 9.9934 9.9934 10.4608 10.4608 10.4866 10.4866 10.6313 10.6313 11.3094 11.3094 11.4390 11.4390 11.5340 11.5340 11.8008 11.8008 12.3356 12.3356 13.2494 13.2494 16.9220 16.9220 17.2491 17.2491 20.1626 20.1626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 1700 PWs) bands (ev): 5.3420 5.3420 5.4591 5.4591 5.6665 5.6665 5.8003 5.8003 5.8526 5.8526 6.2791 6.2791 7.5580 7.5580 8.7884 8.7884 9.1110 9.1110 9.2938 9.2938 9.5803 9.5803 9.6653 9.6653 9.7233 9.7233 9.7862 9.7862 10.0972 10.0972 10.2377 10.2377 10.3667 10.3667 11.3814 11.3814 11.4412 11.4412 11.5549 11.5549 11.8358 11.8358 11.8969 11.8969 13.8348 13.8348 15.1100 15.1100 18.7510 18.7510 20.6958 20.6958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.2857 ( 1700 PWs) bands (ev): 5.3509 5.3509 5.4679 5.4679 5.7198 5.7198 5.7899 5.7899 5.8962 5.8962 6.2315 6.2315 7.4509 7.4509 8.6601 8.6601 8.9081 8.9081 9.1482 9.1482 9.3009 9.3009 9.8330 9.8330 10.0462 10.0462 10.0921 10.0921 10.3914 10.3914 10.4189 10.4189 10.4916 10.4916 11.1727 11.1727 11.2806 11.2806 11.5159 11.5159 11.5725 11.5725 11.9523 11.9523 13.8493 13.8493 15.1173 15.1173 18.7502 18.7502 20.6269 20.6270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 1694 PWs) bands (ev): 5.3549 5.3549 5.5020 5.5020 5.7973 5.7973 5.8271 5.8271 5.9850 5.9850 6.9013 6.9013 8.0144 8.0144 8.1079 8.1079 9.0420 9.0420 9.3151 9.3151 9.4707 9.4707 9.7203 9.7203 9.8661 9.8661 9.9374 9.9374 10.0298 10.0298 10.2272 10.2272 10.3242 10.3242 11.2800 11.2800 11.3889 11.3889 11.4883 11.4883 11.5912 11.5912 11.8225 11.8225 13.1245 13.1245 13.6429 13.6429 20.1215 20.1215 21.5692 21.5692 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1429 0.1429 ( 1718 PWs) bands (ev): 4.3894 4.3894 5.4224 5.4224 5.4950 5.4950 5.7347 5.7347 5.8037 5.8037 5.8682 5.8682 8.2096 8.2096 8.7195 8.7195 8.9887 8.9887 9.1797 9.1797 9.3377 9.3377 9.8142 9.8142 9.9545 9.9545 10.3149 10.3149 10.5892 10.5892 10.6159 10.6159 10.7212 10.7212 11.3383 11.3383 11.4677 11.4677 11.6244 11.6244 11.6776 11.6776 12.4238 12.4238 14.6670 14.6670 14.7406 14.7406 19.5021 19.5021 19.6607 19.6607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1429 0.1429 ( 1710 PWs) bands (ev): 5.2420 5.2420 5.4579 5.4579 5.5858 5.5858 5.7555 5.7555 5.8522 5.8522 6.0802 6.0802 7.1736 7.1736 8.6951 8.6951 8.9184 8.9184 9.0931 9.0931 9.2597 9.2597 9.9200 9.9200 10.1512 10.1512 10.2546 10.2546 10.3802 10.3802 10.4742 10.4742 10.7338 10.7338 11.0998 11.0998 11.3121 11.3121 11.4948 11.4948 11.6066 11.6066 11.9333 11.9333 15.8971 15.8971 15.9097 15.9097 17.6139 17.6139 17.8584 17.8584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1429 ( 1715 PWs) bands (ev): 4.9471 4.9471 5.4355 5.4355 5.5799 5.5799 5.7418 5.7418 5.8471 5.8471 5.9439 5.9439 8.2806 8.2806 8.7628 8.7628 9.0295 9.0295 9.2480 9.2480 9.4405 9.4405 9.6967 9.6967 9.7583 9.7583 10.0849 10.0849 10.2391 10.2391 10.5032 10.5032 10.6721 10.6721 11.3141 11.3141 11.4539 11.4539 11.5410 11.5410 11.7394 11.7394 12.6162 12.6162 13.3087 13.3087 15.3639 15.3639 17.3797 17.3797 20.2888 20.2888 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1429 ( 1706 PWs) bands (ev): 5.3550 5.3550 5.4544 5.4544 5.6890 5.6890 5.7695 5.7695 5.8721 5.8721 6.4168 6.4168 7.7127 7.7127 8.6868 8.6868 9.1778 9.1778 9.4295 9.4295 9.5193 9.5193 9.6087 9.6087 9.7418 9.7418 9.8677 9.8677 9.9690 9.9690 10.3338 10.3338 10.5071 10.5071 11.3861 11.3861 11.4350 11.4350 11.5250 11.5250 11.7271 11.7271 12.0294 12.0294 13.8945 13.8945 15.0553 15.0553 17.0208 17.0208 18.6078 18.6078 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1429 0.2857 ( 1706 PWs) bands (ev): 5.3598 5.3598 5.4608 5.4608 5.7225 5.7225 5.7640 5.7640 5.9018 5.9018 6.4007 6.4007 7.5936 7.5936 8.6388 8.6388 8.9684 8.9684 9.2575 9.2575 9.3990 9.3990 9.8187 9.8187 9.9720 9.9720 10.1095 10.1095 10.1560 10.1560 10.3730 10.3730 10.5738 10.5738 11.1752 11.1752 11.3972 11.3972 11.5336 11.5336 11.5930 11.5930 12.0380 12.0380 13.9032 13.9032 15.0488 15.0488 17.0505 17.0505 18.4963 18.4963 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1429 ( 1699 PWs) bands (ev): 5.3489 5.3489 5.4829 5.4829 5.7367 5.7367 5.8210 5.8210 5.9746 5.9746 7.0254 7.0254 8.0872 8.0872 8.2761 8.2761 9.0668 9.0668 9.4617 9.4617 9.5560 9.5560 9.6701 9.6701 9.8597 9.8597 9.9184 9.9184 10.0054 10.0054 10.2784 10.2784 10.4353 10.4353 11.3168 11.3168 11.3762 11.3762 11.4959 11.4959 11.6400 11.6400 11.9180 11.9180 13.0660 13.0660 13.5977 13.5977 18.0554 18.0554 19.5979 19.5980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2857 0.2857 ( 1702 PWs) bands (ev): 5.3569 5.3569 5.4229 5.4229 5.6605 5.6605 5.8434 5.8434 5.9189 5.9189 6.8048 6.8048 7.9306 7.9306 8.6464 8.6464 9.1832 9.1832 9.5046 9.5046 9.5318 9.5318 9.6669 9.6669 9.8409 9.8409 10.0302 10.0302 10.2356 10.2356 10.2889 10.2889 10.5372 10.5372 11.1984 11.1984 11.5022 11.5022 11.5736 11.5736 11.6609 11.6609 12.2150 12.2150 13.8608 13.8608 13.8832 13.8832 16.4386 16.4386 16.7966 16.7966 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.2857 ( 1707 PWs) bands (ev): 5.3306 5.3306 5.4049 5.4049 5.6214 5.6214 5.8811 5.8811 5.9569 5.9569 7.1890 7.1890 8.3292 8.3292 8.6638 8.6638 9.0645 9.0645 9.5579 9.5579 9.7503 9.7503 9.8310 9.8310 9.9337 9.9337 10.0187 10.0187 10.1526 10.1526 10.3746 10.3746 10.5737 10.5737 11.3361 11.3361 11.4473 11.4473 11.5263 11.5263 11.7061 11.7061 12.1377 12.1377 12.8098 12.8098 13.2441 13.2441 16.3329 16.3329 17.4470 17.4470 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 0.0149 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.7527 ev ! total energy = -494.39342190 Ry Harris-Foulkes estimate = -494.39342191 Ry estimated scf accuracy < 9.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -117.59639114 Ry hartree contribution = 125.13577581 Ry xc contribution = -178.22729851 Ry ewald contribution = -323.70548185 Ry smearing contrib. (-TS) = -0.00002620 Ry convergence has been achieved in 12 iterations Writing output data file ZnCu2Ni.save init_run : 1.01s CPU 1.09s WALL ( 1 calls) electrons : 30.61s CPU 31.54s WALL ( 1 calls) Called by init_run: wfcinit : 0.81s CPU 0.85s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 24.91s CPU 25.74s WALL ( 12 calls) sum_band : 4.93s CPU 4.99s WALL ( 12 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.03s CPU 0.03s WALL ( 13 calls) newd : 0.74s CPU 0.75s WALL ( 13 calls) mix_rho : 0.01s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.07s WALL ( 1000 calls) cegterg : 23.96s CPU 24.47s WALL ( 480 calls) Called by sum_band: sum_band:bec : 1.98s CPU 1.99s WALL ( 480 calls) addusdens : 0.30s CPU 0.31s WALL ( 12 calls) Called by *egterg: h_psi : 12.47s CPU 13.00s WALL ( 1813 calls) s_psi : 1.38s CPU 1.40s WALL ( 1813 calls) g_psi : 0.02s CPU 0.02s WALL ( 1293 calls) cdiaghg : 8.75s CPU 8.85s WALL ( 1773 calls) cegterg:over : 0.64s CPU 0.64s WALL ( 1293 calls) cegterg:upda : 0.48s CPU 0.41s WALL ( 1293 calls) cegterg:last : 0.20s CPU 0.20s WALL ( 480 calls) cdiaghg:chol : 0.48s CPU 0.50s WALL ( 1773 calls) cdiaghg:inve : 0.32s CPU 0.30s WALL ( 1773 calls) cdiaghg:para : 0.54s CPU 0.51s WALL ( 3546 calls) Called by h_psi: h_psi:vloc : 9.77s CPU 10.19s WALL ( 1813 calls) h_psi:vnl : 2.68s CPU 2.79s WALL ( 1813 calls) add_vuspsi : 1.57s CPU 1.60s WALL ( 1813 calls) General routines calbec : 1.49s CPU 1.60s WALL ( 2293 calls) fft : 0.06s CPU 0.06s WALL ( 387 calls) ffts : 0.00s CPU 0.01s WALL ( 100 calls) fftw : 11.00s CPU 11.42s WALL ( 308744 calls) interpolate : 0.03s CPU 0.03s WALL ( 100 calls) Parallel routines fft_scatter : 5.97s CPU 6.20s WALL ( 309231 calls) PWSCF : 35.32s CPU 38.05s WALL This run was terminated on: 17:38:58 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=