Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 6:47 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 Fe.rel-pbe-n-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 91 77 22 2143 1641 252 Max 93 78 23 2146 1660 255 Sum 3313 2785 793 77203 59367 9081 bravais-lattice index = 14 lattice parameter (alat) = 13.2356 a.u. unit-cell volume = 1243.0790 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 238.0000 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)= 13.235641 celldm(2)= 1.000000 celldm(3)= 0.536122 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 0.536122 ) 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 1.865246 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Zr 4.00 91.22400 Zr( 1.00) Fe 8.00 55.84500 Fe( 1.00) Si 4.00 28.08550 Si( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 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 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2680611 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2680611 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2680611 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2680611 ) 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 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2680611 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.2680611 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2680611 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2680611 ) 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 [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2664638), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5329275), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.7993913), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.2664638), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.5329275), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.7993913), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.2664638), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.5329275), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.7993913), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.2664638), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.5329275), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.7993913), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.2664638), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.5329275), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.7993913), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.2664638), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.5329275), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.7993913), wk = 0.0178571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.1428571), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.2857143), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.4285714), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0178571 Dense grid: 77203 G-vectors FFT dimensions: ( 72, 72, 36) Smooth grid: 59367 G-vectors FFT dimensions: ( 60, 60, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.68 Mb ( 418, 106) NL pseudopotentials 1.40 Mb ( 209, 440) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2143) G-vector shells 0.01 Mb ( 960) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.70 Mb ( 418, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 1.42 Mb ( 440, 2, 106) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 87.98918, renormalised to 88.00000 Starting wfc are 212 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 61.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 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 17.0 secs total energy = -555.16323735 Ry Harris-Foulkes estimate = -555.83215722 Ry estimated scf accuracy < 0.90763031 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 4.2 total cpu time spent up to now is 31.2 secs total energy = -555.14072124 Ry Harris-Foulkes estimate = -555.93931887 Ry estimated scf accuracy < 1.81465375 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 5.1 total cpu time spent up to now is 46.0 secs total energy = -555.28242220 Ry Harris-Foulkes estimate = -555.95411511 Ry estimated scf accuracy < 4.40321255 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 3.2 total cpu time spent up to now is 55.7 secs total energy = -555.58665415 Ry Harris-Foulkes estimate = -555.59841006 Ry estimated scf accuracy < 0.04405472 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-05, avg # of iterations = 6.0 total cpu time spent up to now is 73.0 secs total energy = -555.61143641 Ry Harris-Foulkes estimate = -555.61242751 Ry estimated scf accuracy < 0.00692642 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.87E-06, avg # of iterations = 3.6 total cpu time spent up to now is 81.7 secs total energy = -555.61148192 Ry Harris-Foulkes estimate = -555.61187782 Ry estimated scf accuracy < 0.00292560 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-06, avg # of iterations = 3.2 total cpu time spent up to now is 90.1 secs total energy = -555.61156402 Ry Harris-Foulkes estimate = -555.61168815 Ry estimated scf accuracy < 0.00053637 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-07, avg # of iterations = 5.0 total cpu time spent up to now is 104.5 secs total energy = -555.61177753 Ry Harris-Foulkes estimate = -555.61183590 Ry estimated scf accuracy < 0.00050286 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-07, avg # of iterations = 1.0 total cpu time spent up to now is 111.6 secs total energy = -555.61177268 Ry Harris-Foulkes estimate = -555.61179182 Ry estimated scf accuracy < 0.00014120 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 2.2 total cpu time spent up to now is 119.2 secs total energy = -555.61177742 Ry Harris-Foulkes estimate = -555.61178162 Ry estimated scf accuracy < 0.00002573 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 4.2 total cpu time spent up to now is 132.9 secs total energy = -555.61179063 Ry Harris-Foulkes estimate = -555.61179356 Ry estimated scf accuracy < 0.00003218 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 1.0 total cpu time spent up to now is 140.0 secs total energy = -555.61178898 Ry Harris-Foulkes estimate = -555.61179114 Ry estimated scf accuracy < 0.00001357 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-08, avg # of iterations = 1.5 total cpu time spent up to now is 147.3 secs total energy = -555.61178964 Ry Harris-Foulkes estimate = -555.61178983 Ry estimated scf accuracy < 0.00000138 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 5.0 total cpu time spent up to now is 162.5 secs total energy = -555.61179067 Ry Harris-Foulkes estimate = -555.61179083 Ry estimated scf accuracy < 0.00000193 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 1.0 total cpu time spent up to now is 169.5 secs total energy = -555.61179054 Ry Harris-Foulkes estimate = -555.61179069 Ry estimated scf accuracy < 0.00000102 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-09, avg # of iterations = 1.2 total cpu time spent up to now is 176.7 secs total energy = -555.61179054 Ry Harris-Foulkes estimate = -555.61179058 Ry estimated scf accuracy < 0.00000029 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-10, avg # of iterations = 5.8 total cpu time spent up to now is 187.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7343 PWs) bands (ev): 1.0635 1.0635 2.9171 2.9171 2.9330 2.9330 3.5178 3.5178 5.0435 5.0435 6.3130 6.3130 7.1488 7.1488 7.1742 7.1742 7.8324 7.8324 8.0456 8.0456 8.2713 8.2713 8.3112 8.3112 8.4189 8.4189 8.4335 8.4335 8.4383 8.4383 8.4688 8.4688 8.4779 8.4779 9.2196 9.2196 9.3922 9.3922 9.4275 9.4275 9.6111 9.6111 9.8305 9.8305 9.8511 9.8511 9.8553 9.8553 10.0065 10.0065 10.0275 10.0275 10.0324 10.0324 10.0741 10.0741 10.1618 10.1618 10.1885 10.1885 10.3072 10.3072 10.6004 10.6004 10.9138 10.9138 10.9714 10.9714 10.9757 10.9757 11.0414 11.0414 11.0791 11.0791 11.1328 11.1328 11.2699 11.2699 11.5306 11.5306 11.5397 11.5397 11.5792 11.5792 11.6361 11.6361 11.6490 11.6490 11.6567 11.6567 11.8957 11.8957 11.9290 11.9290 12.1081 12.1081 12.2359 12.2359 12.3374 12.3374 12.4106 12.4106 13.1733 13.1733 13.2044 13.2044 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 0.9999 0.9999 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 k = 0.0000 0.0000 0.2665 ( 7424 PWs) bands (ev): 1.2768 1.2768 3.0284 3.0284 3.0430 3.0430 3.6049 3.6049 5.2704 5.2704 6.4917 6.4917 7.1864 7.1864 7.2066 7.2066 7.8251 7.8251 7.9565 7.9565 8.1361 8.1361 8.2637 8.2637 8.2675 8.2675 8.2748 8.2748 8.5145 8.5145 8.5274 8.5274 8.5996 8.5996 9.2981 9.2981 9.3551 9.3551 9.4355 9.4355 9.5293 9.5293 9.6158 9.6158 9.7910 9.7910 9.8002 9.8002 9.8451 9.8451 9.8709 9.8709 9.9879 9.9879 9.9991 9.9991 10.1138 10.1138 10.2564 10.2564 10.3983 10.3983 10.4024 10.4024 10.7839 10.7839 10.8700 10.8700 10.8804 10.8804 10.9404 10.9404 11.1417 11.1417 11.2156 11.2156 11.4753 11.4753 11.5550 11.5550 11.6063 11.6063 11.6119 11.6119 11.6170 11.6170 11.6240 11.6240 11.7573 11.7573 11.8731 11.8731 11.9067 11.9067 12.1065 12.1065 12.1125 12.1125 12.6127 12.6127 12.8238 12.8238 12.8578 12.8578 12.8836 12.8836 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 0.9096 0.9096 0.0020 0.0020 0.0002 0.0002 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 0.5329 ( 7404 PWs) bands (ev): 1.8854 1.8854 3.3095 3.3095 3.3201 3.3201 3.7575 3.7575 5.9256 5.9256 6.9092 6.9092 7.0554 7.0554 7.0580 7.0580 7.1949 7.1949 7.3320 7.3320 8.2080 8.2080 8.2385 8.2385 8.2737 8.2737 8.5460 8.5460 8.5578 8.5578 8.5941 8.5941 8.8670 8.8670 9.0383 9.0383 9.2769 9.2769 9.4502 9.4502 9.6072 9.6072 9.6097 9.6097 9.6533 9.6533 9.7404 9.7404 9.8998 9.8998 9.9240 9.9240 9.9470 9.9470 9.9585 9.9585 9.9738 9.9738 10.0869 10.0869 10.3855 10.3855 10.3976 10.3976 10.4512 10.4512 10.5635 10.5635 10.7496 10.7496 10.8737 10.8737 10.9162 10.9162 10.9516 10.9516 11.1822 11.1822 11.5260 11.5260 11.5344 11.5344 11.5838 11.5838 11.6044 11.6044 11.6513 11.6513 11.7904 11.7904 11.8138 11.8138 11.9332 11.9332 12.3413 12.3413 12.3836 12.3836 12.3881 12.3881 12.7247 12.7247 12.8131 12.8131 12.8411 12.8412 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 0.4696 0.4696 0.1366 0.1366 0.0000 0.0000 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 0.7994 ( 7428 PWs) bands (ev): 2.7655 2.7655 3.5599 3.5599 3.5821 3.5821 3.5852 3.5852 6.4894 6.4894 6.7063 6.7063 6.7588 6.7588 6.7640 6.7640 6.9047 6.9047 7.6349 7.6349 7.8924 7.8924 8.1587 8.1587 8.1791 8.1791 8.2858 8.2858 8.8698 8.8698 8.8782 8.8782 9.1420 9.1420 9.3293 9.3293 9.4332 9.4332 9.5069 9.5069 9.5139 9.5139 9.5144 9.5144 9.7815 9.7815 9.9011 9.9011 9.9095 9.9095 9.9351 9.9351 9.9542 9.9542 10.0546 10.0546 10.0587 10.0587 10.0605 10.0605 10.1987 10.1987 10.2798 10.2798 10.2927 10.2927 10.3017 10.3017 10.5181 10.5181 10.6494 10.6494 10.7394 10.7394 10.7602 10.7602 10.7994 10.7994 11.0444 11.0444 11.4514 11.4514 11.4707 11.4707 11.5695 11.5695 11.5823 11.5823 11.7721 11.7721 11.8036 11.8036 11.9527 11.9527 12.0348 12.0348 12.0606 12.0606 12.1143 12.1143 12.4168 12.4168 12.4316 12.4316 12.7347 12.7347 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 0.7717 0.7717 0.2511 0.2511 0.0000 0.0000 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 0.2500-0.0000 ( 7388 PWs) bands (ev): 1.2465 1.2465 2.4781 2.4781 2.9982 2.9982 3.4195 3.4195 5.4217 5.4217 6.6124 6.6124 6.7775 6.7775 7.3162 7.3162 7.7859 7.7859 7.9786 7.9786 8.2625 8.2625 8.2787 8.2787 8.3756 8.3756 8.3844 8.3844 8.4530 8.4530 8.4929 8.4929 8.5178 8.5178 9.3251 9.3251 9.3623 9.3623 9.4152 9.4152 9.6455 9.6455 9.6575 9.6575 9.7679 9.7679 9.9640 9.9640 10.0098 10.0098 10.0469 10.0469 10.1270 10.1270 10.1356 10.1356 10.1691 10.1691 10.3562 10.3562 10.4018 10.4018 10.4601 10.4601 10.6175 10.6175 10.8049 10.8049 10.9091 10.9091 10.9340 10.9340 11.1555 11.1555 11.2978 11.2978 11.4222 11.4222 11.4377 11.4377 11.5951 11.5951 11.6478 11.6478 11.7077 11.7077 11.7220 11.7220 11.7260 11.7260 11.9057 11.9057 11.9262 11.9262 12.1867 12.1867 12.1896 12.1896 12.2828 12.2828 12.3001 12.3001 13.0693 13.0693 13.0870 13.0870 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 0.9974 0.9974 0.9926 0.9926 0.9901 0.9901 0.0002 0.0002 0.0000 0.0000 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 0.2500 0.2665 ( 7408 PWs) bands (ev): 1.4542 1.4542 2.6288 2.6288 3.1048 3.1048 3.5062 3.5062 5.6226 5.6226 6.7766 6.7766 6.8786 6.8786 7.2718 7.2718 7.8738 7.8738 7.9292 7.9292 8.0228 8.0228 8.0675 8.0675 8.3621 8.3621 8.3967 8.3967 8.4929 8.4929 8.5059 8.5059 8.6219 8.6219 9.2291 9.2291 9.3457 9.3457 9.3740 9.3740 9.5552 9.5552 9.5764 9.5764 9.7403 9.7403 9.8037 9.8037 9.8279 9.8279 9.9235 9.9235 10.1223 10.1223 10.1475 10.1475 10.1695 10.1695 10.2395 10.2395 10.4115 10.4115 10.4743 10.4743 10.7045 10.7045 10.7527 10.7527 10.8503 10.8503 10.9233 10.9233 11.1586 11.1586 11.2685 11.2685 11.3740 11.3740 11.3913 11.3913 11.5149 11.5149 11.6467 11.6467 11.6521 11.6521 11.7932 11.7932 11.8546 11.8546 11.8887 11.8887 11.9253 11.9253 12.1322 12.1322 12.1737 12.1737 12.5007 12.5007 12.5375 12.5375 12.7548 12.7548 12.9808 12.9808 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 0.4178 0.4178 0.0078 0.0078 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 k = 0.0000 0.2500 0.5329 ( 7422 PWs) bands (ev): 2.0433 2.0433 3.0231 3.0231 3.3689 3.3689 3.6820 3.6820 6.1560 6.1560 6.7916 6.7916 6.8844 6.8844 7.2200 7.2200 7.3569 7.3569 7.5636 7.5636 7.7581 7.7581 8.3149 8.3149 8.3486 8.3486 8.4462 8.4462 8.5625 8.5625 8.6780 8.6780 8.9937 8.9937 9.0224 9.0224 9.1308 9.1308 9.4072 9.4072 9.4482 9.4482 9.5086 9.5086 9.7349 9.7349 9.7837 9.7837 9.8504 9.8504 9.9377 9.9377 10.0071 10.0071 10.0873 10.0873 10.1169 10.1169 10.1806 10.1806 10.3169 10.3169 10.3730 10.3730 10.5837 10.5837 10.6346 10.6346 10.6738 10.6738 10.8205 10.8205 10.8561 10.8561 11.0023 11.0023 11.1770 11.1770 11.2987 11.2987 11.4898 11.4898 11.6041 11.6041 11.6362 11.6362 11.7504 11.7504 11.7970 11.7970 11.8234 11.8234 11.9256 11.9256 12.2654 12.2654 12.3969 12.3969 12.4708 12.4708 12.5655 12.5655 12.6434 12.6434 12.7669 12.7669 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 0.9435 0.9435 0.3515 0.3515 0.0723 0.0723 0.0000 0.0000 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 0.2500 0.7994 ( 7441 PWs) bands (ev): 2.8761 2.8761 3.4202 3.4202 3.5955 3.5955 3.6257 3.6257 6.1480 6.1480 6.3545 6.3545 6.7813 6.7813 6.9100 6.9100 7.2908 7.2908 7.8100 7.8100 7.8404 7.8404 8.0739 8.0739 8.2889 8.2889 8.5803 8.5803 8.8651 8.8651 8.9152 8.9152 9.0444 9.0444 9.2285 9.2285 9.2568 9.2568 9.3950 9.3950 9.4754 9.4754 9.5142 9.5142 9.8562 9.8562 9.8702 9.8702 9.8827 9.8827 9.9045 9.9045 10.0023 10.0023 10.0534 10.0534 10.0839 10.0839 10.1982 10.1982 10.2193 10.2193 10.2599 10.2599 10.3808 10.3808 10.4373 10.4373 10.5087 10.5087 10.6156 10.6156 10.7158 10.7158 10.7868 10.7868 10.8150 10.8150 10.9906 10.9906 11.2327 11.2327 11.3261 11.3261 11.5944 11.5944 11.6041 11.6041 11.8322 11.8322 11.9023 11.9023 12.0130 12.0130 12.0275 12.0275 12.1280 12.1280 12.1609 12.1609 12.3502 12.3502 12.3837 12.3837 12.8172 12.8172 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 0.0394 0.0394 0.0002 0.0002 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 7390 PWs) bands (ev): 1.7630 1.7630 1.7630 1.7630 3.1933 3.1933 3.1933 3.1933 6.0806 6.0806 6.0806 6.0806 7.2900 7.2900 7.2900 7.2900 7.6852 7.6852 7.6852 7.6852 8.2488 8.2488 8.2488 8.2488 8.2987 8.2987 8.2987 8.2987 8.4984 8.4984 8.4984 8.4984 9.0117 9.0117 9.0117 9.0117 9.3952 9.3952 9.3952 9.3952 9.6138 9.6138 9.6138 9.6138 9.8051 9.8051 9.8051 9.8051 10.0011 10.0011 10.0011 10.0011 10.2556 10.2556 10.2556 10.2556 10.2975 10.2975 10.2975 10.2975 10.5229 10.5229 10.5229 10.5229 10.5739 10.5739 10.5739 10.5739 10.9334 10.9334 10.9334 10.9334 11.1309 11.1309 11.1309 11.1309 11.5619 11.5619 11.5619 11.5619 11.6700 11.6700 11.6700 11.6700 11.7052 11.7052 11.7052 11.7052 11.8056 11.8056 11.8056 11.8056 12.1001 12.1001 12.1001 12.1001 12.2440 12.2440 12.2440 12.2440 12.4973 12.4973 12.4973 12.4973 12.9854 12.9854 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 0.9998 0.9998 0.9998 0.9998 0.9978 0.9978 0.9978 0.9978 0.2242 0.2242 0.2242 0.2242 0.0000 0.0000 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 = 0.0000-0.5000 0.2665 ( 7412 PWs) bands (ev): 1.9517 1.9517 1.9518 1.9518 3.2885 3.2885 3.2910 3.2910 6.2502 6.2502 6.2516 6.2516 7.4161 7.4161 7.4199 7.4199 7.5549 7.5549 7.5633 7.5633 7.9910 7.9910 7.9989 7.9989 8.4507 8.4507 8.4671 8.4671 8.5640 8.5640 8.5720 8.5720 8.8878 8.8878 8.8898 8.8898 9.3211 9.3211 9.3219 9.3219 9.5479 9.5479 9.5514 9.5514 9.7063 9.7063 9.7109 9.7109 9.8822 9.8822 9.8829 9.8829 10.2527 10.2527 10.2780 10.2780 10.3431 10.3431 10.3600 10.3600 10.4268 10.4268 10.4453 10.4453 10.6468 10.6468 10.6501 10.6501 10.8489 10.8489 10.8659 10.8659 11.2005 11.2005 11.2240 11.2240 11.3280 11.3280 11.3476 11.3476 11.4970 11.4970 11.5017 11.5017 11.7054 11.7054 11.7305 11.7305 11.8927 11.8927 11.9052 11.9052 12.2182 12.2182 12.2256 12.2256 12.3844 12.3844 12.3920 12.3920 12.4011 12.4011 12.4193 12.4193 12.9401 12.9406 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 0.9978 0.9978 0.9863 0.9863 0.0005 0.0005 0.0002 0.0002 0.0000 0.0000 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 = 0.0000-0.5000 0.5329 ( 7444 PWs) bands (ev): 2.4752 2.4752 2.4754 2.4754 3.5116 3.5116 3.5161 3.5161 6.5446 6.5446 6.5528 6.5528 7.1162 7.1162 7.1210 7.1210 7.3273 7.3273 7.3373 7.3373 8.0509 8.0509 8.0549 8.0549 8.4778 8.4778 8.4951 8.4951 8.6858 8.6858 8.6912 8.6912 8.9092 8.9092 8.9097 8.9097 9.1932 9.1932 9.1995 9.1995 9.4438 9.4438 9.4505 9.4505 9.7467 9.7467 9.7482 9.7482 9.8750 9.8750 9.8771 9.8771 10.1871 10.1871 10.2047 10.2047 10.2727 10.2727 10.2755 10.2755 10.3331 10.3331 10.3392 10.3392 10.6003 10.6003 10.6047 10.6047 10.7135 10.7135 10.7143 10.7143 10.8956 10.8956 10.9186 10.9186 11.2750 11.2750 11.2751 11.2751 11.3135 11.3135 11.3180 11.3180 11.7144 11.7144 11.7324 11.7324 11.8806 11.8806 11.8876 11.8876 12.1364 12.1364 12.1439 12.1439 12.3927 12.3927 12.4001 12.4001 12.5785 12.5785 12.6011 12.6011 12.8029 12.8029 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 0.9958 0.9958 0.9843 0.9843 0.0012 0.0012 0.0007 0.0007 0.0000 0.0000 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 = 0.0000-0.5000 0.7994 ( 7446 PWs) bands (ev): 3.1468 3.1468 3.1468 3.1468 3.6212 3.6212 3.6265 3.6265 6.0453 6.0453 6.0525 6.0525 6.9078 6.9078 6.9155 6.9155 7.5085 7.5085 7.5114 7.5114 8.1661 8.1661 8.1757 8.1757 8.5818 8.5818 8.5931 8.5931 8.8832 8.8832 8.8856 8.8856 9.0389 9.0389 9.0457 9.0457 9.2458 9.2458 9.2476 9.2476 9.3724 9.3724 9.3739 9.3739 9.8800 9.8800 9.8815 9.8815 9.9004 9.9004 9.9156 9.9156 10.0670 10.0670 10.0714 10.0714 10.1646 10.1646 10.1870 10.1870 10.2781 10.2781 10.3250 10.3250 10.4145 10.4145 10.4231 10.4231 10.5557 10.5557 10.5913 10.5913 10.8361 10.8361 10.8425 10.8425 10.8876 10.8876 10.9067 10.9067 11.0231 11.0231 11.0275 11.0275 11.7193 11.7193 11.7389 11.7389 11.8454 11.8454 11.8628 11.8628 12.0095 12.0095 12.0198 12.0198 12.2217 12.2217 12.2238 12.2238 12.3183 12.3183 12.3263 12.3263 12.7510 12.7510 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 0.9939 0.9939 0.9749 0.9749 0.0152 0.0152 0.0043 0.0043 0.0000 0.0000 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 = 0.2500 0.2500-0.0000 ( 7405 PWs) bands (ev): 1.4229 1.4229 2.5847 2.5847 2.5989 2.5989 3.2515 3.2515 5.8229 5.8229 6.6788 6.6788 6.9221 6.9221 7.1290 7.1290 7.7327 7.7327 7.8709 7.8709 8.1924 8.1924 8.2387 8.2387 8.2916 8.2916 8.4726 8.4726 8.5130 8.5130 8.6250 8.6250 8.6789 8.6789 9.2541 9.2541 9.3033 9.3033 9.4191 9.4191 9.6613 9.6613 9.7021 9.7021 9.8236 9.8236 9.8817 9.8817 9.9463 9.9463 9.9866 9.9866 10.1028 10.1028 10.1552 10.1552 10.2429 10.2429 10.2783 10.2783 10.3481 10.3481 10.5526 10.5526 10.6142 10.6142 10.7352 10.7352 10.8246 10.8246 11.0474 11.0474 11.1530 11.1530 11.4017 11.4017 11.4641 11.4641 11.5105 11.5105 11.5577 11.5577 11.6045 11.6045 11.6770 11.6770 11.8306 11.8306 11.8607 11.8607 11.8724 11.8724 12.0293 12.0293 12.0758 12.0758 12.1587 12.1587 12.1959 12.1959 12.3242 12.3242 12.7964 12.7964 13.0658 13.0658 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 0.9997 0.9997 0.0439 0.0439 0.0050 0.0050 0.0021 0.0021 0.0000 0.0000 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 = 0.2500 0.2500 0.2665 ( 7406 PWs) bands (ev): 1.6246 1.6246 2.7307 2.7307 2.7408 2.7408 3.3499 3.3499 5.9785 5.9785 6.8272 6.8272 6.9402 6.9402 7.2151 7.2151 7.7290 7.7290 7.8180 7.8180 7.9679 7.9679 8.2586 8.2586 8.2998 8.2998 8.4137 8.4137 8.5187 8.5187 8.5824 8.5824 8.6822 8.6822 9.1733 9.1733 9.3356 9.3356 9.3784 9.3784 9.5098 9.5098 9.6221 9.6221 9.6940 9.6940 9.8091 9.8091 9.8498 9.8498 9.9418 9.9418 10.0570 10.0570 10.1863 10.1863 10.2101 10.2101 10.3271 10.3271 10.4089 10.4089 10.5157 10.5157 10.6825 10.6825 10.7014 10.7014 10.8327 10.8327 10.8395 10.8395 11.1957 11.1957 11.2899 11.2899 11.3262 11.3262 11.3915 11.3915 11.4671 11.4671 11.6189 11.6189 11.6434 11.6434 11.7856 11.7856 11.8584 11.8584 11.9561 11.9561 12.0273 12.0273 12.1402 12.1402 12.2398 12.2398 12.4597 12.4597 12.4859 12.4859 12.6607 12.6607 12.9825 12.9825 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 0.5569 0.5569 0.0059 0.0059 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500 0.5329 ( 7436 PWs) bands (ev): 2.1938 2.1938 3.0978 3.0978 3.1187 3.1187 3.5727 3.5727 6.2937 6.2937 6.6105 6.6105 7.0261 7.0261 7.2318 7.2318 7.2783 7.2783 7.7775 7.7775 7.9225 7.9225 7.9447 7.9447 8.3871 8.3871 8.5090 8.5090 8.6190 8.6190 8.7701 8.7701 8.9264 8.9264 9.0643 9.0643 9.1518 9.1518 9.3741 9.3741 9.4118 9.4118 9.5046 9.5046 9.7220 9.7220 9.7787 9.7787 9.8320 9.8320 9.9703 9.9703 10.0805 10.0805 10.0873 10.0873 10.1039 10.1039 10.2452 10.2452 10.2913 10.2913 10.4015 10.4015 10.5686 10.5686 10.6661 10.6661 10.6957 10.6957 10.8168 10.8168 10.8937 10.8937 10.9677 10.9677 11.1632 11.1632 11.2655 11.2655 11.3266 11.3266 11.4359 11.4359 11.6459 11.6459 11.7883 11.7883 11.8588 11.8588 11.9008 11.9008 11.9578 11.9578 12.2587 12.2587 12.3281 12.3281 12.4999 12.4999 12.5443 12.5443 12.5979 12.5979 12.6803 12.6803 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 0.5081 0.5081 0.0058 0.0058 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.7994 ( 7438 PWs) bands (ev): 2.9781 2.9781 3.4666 3.4666 3.4691 3.4691 3.6408 3.6408 6.0305 6.0305 6.2391 6.2391 6.5210 6.5210 6.8124 6.8124 7.6013 7.6013 7.8400 7.8400 8.1543 8.1543 8.1749 8.1749 8.3778 8.3778 8.6113 8.6113 8.7886 8.7886 8.9830 8.9830 9.0502 9.0502 9.1114 9.1114 9.1442 9.1442 9.2940 9.2940 9.4257 9.4257 9.6124 9.6124 9.6768 9.6768 9.8613 9.8613 9.9239 9.9239 9.9655 9.9655 10.0335 10.0335 10.0801 10.0801 10.1547 10.1547 10.2132 10.2132 10.2742 10.2742 10.3068 10.3068 10.3595 10.3595 10.4381 10.4381 10.5735 10.5735 10.6323 10.6323 10.7152 10.7152 10.7628 10.7628 10.8385 10.8385 10.9510 10.9510 11.1490 11.1490 11.2999 11.2999 11.4299 11.4299 11.7353 11.7353 11.7526 11.7526 11.9892 11.9892 12.0018 12.0018 12.0758 12.0758 12.1229 12.1229 12.1835 12.1835 12.2997 12.2997 12.5365 12.5365 12.6522 12.6522 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 0.9807 0.9807 0.9344 0.9344 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.0000 ( 7396 PWs) bands (ev): 1.9177 1.9177 1.9177 1.9177 2.8942 2.8942 2.8942 2.8942 6.4288 6.4288 6.4288 6.4288 7.1325 7.1325 7.1325 7.1325 7.5859 7.5859 7.5859 7.5859 8.2280 8.2280 8.2280 8.2280 8.3626 8.3626 8.3626 8.3626 8.6327 8.6327 8.6327 8.6327 9.1175 9.1175 9.1175 9.1175 9.3355 9.3355 9.3355 9.3355 9.4924 9.4924 9.4924 9.4924 9.8741 9.8741 9.8741 9.8741 10.0464 10.0464 10.0464 10.0464 10.0945 10.0945 10.0945 10.0945 10.2969 10.2969 10.2969 10.2969 10.4693 10.4693 10.4693 10.4693 10.5298 10.5298 10.5298 10.5298 11.0653 11.0653 11.0653 11.0653 11.2243 11.2243 11.2243 11.2243 11.6056 11.6056 11.6056 11.6056 11.6521 11.6521 11.6521 11.6521 11.7268 11.7268 11.7268 11.7268 11.9030 11.9030 11.9030 11.9030 12.0728 12.0728 12.0728 12.0728 12.1778 12.1778 12.1778 12.1778 12.3132 12.3132 12.3132 12.3132 12.9818 12.9818 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 0.9895 0.9895 0.9895 0.9895 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 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 = 0.2500-0.5000 0.2665 ( 7432 PWs) bands (ev): 2.0999 2.0999 2.1002 2.1002 3.0178 3.0178 3.0194 3.0194 6.5280 6.5280 6.5294 6.5294 7.2432 7.2432 7.2462 7.2462 7.4974 7.4974 7.4989 7.4989 8.1193 8.1193 8.1200 8.1200 8.4625 8.4625 8.4650 8.4650 8.5746 8.5746 8.5765 8.5765 8.9525 8.9525 8.9537 8.9537 9.3373 9.3373 9.3409 9.3409 9.5188 9.5188 9.5240 9.5240 9.7645 9.7645 9.7713 9.7713 9.8385 9.8385 9.8386 9.8386 10.2094 10.2094 10.2339 10.2339 10.3470 10.3470 10.3506 10.3506 10.4490 10.4490 10.4498 10.4498 10.6189 10.6189 10.6249 10.6249 10.7915 10.7915 10.8075 10.8075 11.2062 11.2062 11.2242 11.2242 11.3777 11.3777 11.3875 11.3875 11.5360 11.5360 11.5416 11.5416 11.7110 11.7110 11.7382 11.7382 11.9059 11.9059 11.9099 11.9099 12.1306 12.1306 12.1393 12.1393 12.3815 12.3815 12.3856 12.3856 12.4902 12.4902 12.5041 12.5041 12.8729 12.8729 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 0.9967 0.9967 0.9761 0.9761 0.0002 0.0002 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 k = 0.2500-0.5000 0.5329 ( 7440 PWs) bands (ev): 2.6016 2.6016 2.6021 2.6021 3.3264 3.3264 3.3297 3.3297 6.4951 6.4951 6.4997 6.4997 7.0474 7.0474 7.0510 7.0510 7.5533 7.5533 7.5542 7.5542 8.0287 8.0287 8.0310 8.0310 8.4950 8.4950 8.5016 8.5016 8.7138 8.7138 8.7140 8.7140 8.9287 8.9287 8.9301 8.9301 9.2759 9.2759 9.2781 9.2781 9.4717 9.4717 9.4761 9.4761 9.7104 9.7104 9.7115 9.7115 9.8679 9.8679 9.8697 9.8697 10.1811 10.1811 10.1812 10.1812 10.2332 10.2332 10.2362 10.2362 10.3054 10.3054 10.3192 10.3192 10.6164 10.6164 10.6204 10.6204 10.7655 10.7655 10.7675 10.7675 10.9193 10.9193 10.9425 10.9425 11.1678 11.1678 11.1753 11.1753 11.2688 11.2688 11.2700 11.2700 11.6775 11.6775 11.6988 11.6988 11.9309 11.9309 11.9324 11.9324 12.1811 12.1811 12.1884 12.1884 12.4021 12.4021 12.4033 12.4033 12.5857 12.5857 12.5971 12.5971 12.6702 12.6702 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 0.9997 0.9997 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.7994 ( 7424 PWs) bands (ev): 3.2235 3.2235 3.2241 3.2241 3.5692 3.5692 3.5736 3.5736 6.0038 6.0038 6.0074 6.0074 6.5597 6.5597 6.5670 6.5670 7.8999 7.8999 7.9031 7.9031 8.2841 8.2841 8.2868 8.2868 8.5777 8.5777 8.5849 8.5849 8.8651 8.8651 8.8659 8.8659 9.0162 9.0162 9.0175 9.0175 9.2577 9.2577 9.2592 9.2592 9.3113 9.3113 9.3117 9.3117 9.8224 9.8224 9.8309 9.8309 9.9333 9.9333 9.9336 9.9336 10.1266 10.1266 10.1394 10.1394 10.1922 10.1922 10.1956 10.1956 10.2745 10.2745 10.2982 10.2982 10.4184 10.4184 10.4421 10.4421 10.6103 10.6103 10.6450 10.6450 10.8177 10.8177 10.8188 10.8188 10.8890 10.8890 10.9083 10.9083 11.0161 11.0161 11.0330 11.0330 11.5576 11.5576 11.5826 11.5826 11.9005 11.9005 11.9092 11.9092 12.0901 12.0901 12.1113 12.1113 12.1676 12.1676 12.1803 12.1803 12.4429 12.4429 12.4475 12.4475 12.7457 12.7458 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 0.0003 0.0003 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 k =-0.5000-0.5000 0.0000 ( 7436 PWs) bands (ev): 2.3256 2.3256 2.3256 2.3256 2.3627 2.3627 2.3627 2.3627 6.9907 6.9907 6.9907 6.9907 7.1064 7.1064 7.1064 7.1064 7.1119 7.1119 7.1119 7.1119 8.1852 8.1852 8.1852 8.1852 8.4682 8.4682 8.4682 8.4682 8.7843 8.7843 8.7843 8.7843 9.1262 9.1262 9.1262 9.1262 9.2941 9.2941 9.2941 9.2941 9.5666 9.5666 9.5666 9.5666 9.7733 9.7733 9.7733 9.7733 9.8940 9.8940 9.8940 9.8940 10.3015 10.3015 10.3015 10.3015 10.3179 10.3179 10.3179 10.3179 10.3811 10.3811 10.3811 10.3811 10.4071 10.4071 10.4071 10.4071 11.0711 11.0711 11.0711 11.0711 11.4271 11.4271 11.4271 11.4271 11.6988 11.6988 11.6988 11.6988 11.7555 11.7555 11.7555 11.7555 11.7927 11.7927 11.7927 11.7927 11.8745 11.8745 11.8745 11.8745 12.0215 12.0215 12.0215 12.0215 12.0274 12.0274 12.0274 12.0274 12.1194 12.1194 12.1194 12.1194 12.8856 12.8856 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 0.9986 0.9986 0.9986 0.9986 0.9200 0.9200 0.9200 0.9200 0.4265 0.4265 0.4265 0.4265 0.0018 0.0018 0.0018 0.0018 0.0000 0.0000 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 =-0.5000-0.5000 0.2665 ( 7404 PWs) bands (ev): 2.4941 2.4941 2.4941 2.4941 2.5169 2.5169 2.5169 2.5169 6.9360 6.9360 6.9360 6.9360 7.0975 7.0975 7.0975 7.0975 7.2841 7.2841 7.2841 7.2841 8.2628 8.2628 8.2628 8.2628 8.4030 8.4030 8.4030 8.4030 8.5892 8.5892 8.5892 8.5892 9.0267 9.0267 9.0267 9.0267 9.3622 9.3622 9.3622 9.3622 9.6487 9.6487 9.6487 9.6487 9.6916 9.6916 9.6916 9.6916 9.7922 9.7922 9.7922 9.7922 10.2098 10.2098 10.2098 10.2098 10.3068 10.3068 10.3068 10.3068 10.5000 10.5000 10.5000 10.5000 10.5712 10.5712 10.5712 10.5712 10.6965 10.6965 10.6965 10.6965 11.2927 11.2927 11.2927 11.2927 11.4191 11.4191 11.4191 11.4191 11.5152 11.5152 11.5152 11.5152 11.8476 11.8476 11.8476 11.8476 11.9119 11.9119 11.9119 11.9119 12.0093 12.0093 12.0093 12.0093 12.3794 12.3794 12.3794 12.3794 12.5805 12.5805 12.5805 12.5805 12.7439 12.7439 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 0.0130 0.0130 0.0130 0.0130 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 k =-0.5000-0.5000 0.5329 ( 7400 PWs) bands (ev): 2.9247 2.9247 2.9247 2.9247 2.9487 2.9487 2.9487 2.9487 6.4836 6.4836 6.4836 6.4836 6.9518 6.9518 6.9518 6.9518 7.7543 7.7543 7.7543 7.7543 8.0867 8.0867 8.0867 8.0867 8.4478 8.4478 8.4478 8.4478 8.6963 8.6963 8.6963 8.6963 8.9955 8.9955 8.9955 8.9955 9.3952 9.3952 9.3952 9.3952 9.4254 9.4254 9.4254 9.4254 9.7712 9.7712 9.7712 9.7712 9.8742 9.8742 9.8742 9.8742 10.0516 10.0516 10.0516 10.0516 10.1696 10.1696 10.1696 10.1696 10.3405 10.3405 10.3405 10.3405 10.6131 10.6131 10.6131 10.6131 10.8391 10.8391 10.8391 10.8391 10.9298 10.9298 10.9298 10.9298 11.1246 11.1246 11.1246 11.1246 11.2398 11.2398 11.2398 11.2398 11.6493 11.6493 11.6493 11.6493 11.9848 11.9848 11.9848 11.9848 12.2030 12.2030 12.2030 12.2030 12.4630 12.4630 12.4630 12.4630 12.4884 12.4884 12.4884 12.4884 12.7508 12.7508 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.7994 ( 7424 PWs) bands (ev): 3.3642 3.3642 3.3642 3.3642 3.4553 3.4553 3.4553 3.4553 5.9961 5.9961 5.9961 5.9961 6.3055 6.3055 6.3055 6.3055 8.3302 8.3302 8.3302 8.3302 8.3808 8.3808 8.3808 8.3808 8.4149 8.4149 8.4149 8.4149 8.8607 8.8607 8.8607 8.8607 9.0703 9.0703 9.0703 9.0703 9.1491 9.1491 9.1491 9.1491 9.2910 9.2910 9.2910 9.2910 9.7944 9.7944 9.7944 9.7944 9.9984 9.9984 9.9984 9.9984 10.1047 10.1047 10.1047 10.1047 10.2209 10.2209 10.2209 10.2209 10.2596 10.2596 10.2596 10.2596 10.5382 10.5382 10.5382 10.5382 10.5877 10.5877 10.5877 10.5877 10.8221 10.8221 10.8221 10.8221 10.9245 10.9245 10.9245 10.9245 11.0671 11.0671 11.0671 11.0671 11.3998 11.3998 11.3998 11.3998 11.8494 11.8494 11.8494 11.8494 12.2423 12.2423 12.2423 12.2423 12.3360 12.3360 12.3360 12.3360 12.5805 12.5805 12.5805 12.5805 12.6394 12.6394 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 0.0114 0.0114 0.0114 0.0114 0.0000 0.0000 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 11.7887 ev ! total energy = -555.61179059 Ry Harris-Foulkes estimate = -555.61179059 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -28.23312809 Ry hartree contribution = 112.88709602 Ry xc contribution = -284.15096712 Ry ewald contribution = -356.11398237 Ry smearing contrib. (-TS) = -0.00080902 Ry convergence has been achieved in 17 iterations Writing output data file ZrxFe2Six2.save init_run : 5.37s CPU 5.54s WALL ( 1 calls) electrons : 177.48s CPU 179.36s WALL ( 1 calls) Called by init_run: wfcinit : 4.99s CPU 5.10s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 153.64s CPU 155.27s WALL ( 17 calls) sum_band : 21.03s CPU 21.21s WALL ( 17 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.06s CPU 0.06s WALL ( 18 calls) newd : 2.76s CPU 2.79s WALL ( 18 calls) mix_rho : 0.07s CPU 0.08s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.56s CPU 0.60s WALL ( 840 calls) cegterg : 143.05s CPU 144.29s WALL ( 408 calls) Called by sum_band: sum_band:bec : 5.74s CPU 5.76s WALL ( 408 calls) addusdens : 1.02s CPU 1.03s WALL ( 17 calls) Called by *egterg: h_psi : 77.61s CPU 78.33s WALL ( 1763 calls) s_psi : 15.34s CPU 15.47s WALL ( 1763 calls) g_psi : 0.18s CPU 0.19s WALL ( 1331 calls) cdiaghg : 36.52s CPU 36.88s WALL ( 1739 calls) cegterg:over : 6.34s CPU 6.33s WALL ( 1331 calls) cegterg:upda : 5.24s CPU 5.28s WALL ( 1331 calls) cegterg:last : 1.94s CPU 1.92s WALL ( 415 calls) cdiaghg:chol : 2.20s CPU 2.28s WALL ( 1739 calls) cdiaghg:inve : 1.74s CPU 1.74s WALL ( 1739 calls) cdiaghg:para : 2.88s CPU 3.05s WALL ( 3478 calls) Called by h_psi: h_psi:vloc : 50.15s CPU 50.94s WALL ( 1763 calls) h_psi:vnl : 27.12s CPU 27.03s WALL ( 1763 calls) add_vuspsi : 14.92s CPU 14.76s WALL ( 1763 calls) General routines calbec : 16.50s CPU 16.63s WALL ( 2171 calls) fft : 0.16s CPU 0.15s WALL ( 542 calls) ffts : 0.02s CPU 0.03s WALL ( 140 calls) fftw : 55.56s CPU 56.58s WALL ( 570768 calls) interpolate : 0.06s CPU 0.07s WALL ( 140 calls) Parallel routines fft_scatter : 21.85s CPU 22.68s WALL ( 571450 calls) PWSCF : 3m 7.67s CPU 3m11.61s WALL This run was terminated on: 18: 9:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=