Program PWSCF v.5.4.0 starts on 10Apr2017 at 20:37:35 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 35 9 2023 1983 283 Max 36 36 10 2036 2008 294 Sum 2569 2553 697 146157 143429 20813 bravais-lattice index = 14 lattice parameter (alat) = 9.9938 a.u. unit-cell volume = 1483.9788 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 184.00 number of Kohn-Sham states= 220 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.993816 celldm(2)= 1.000000 celldm(3)= 1.486735 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 1.486735 ) 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 0.672615 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for W read from file: /users/gautes/Pseudo/W.rel-pbe-oncvpsp.UPF MD5 check sum: fba24d4693276236030f452adbcbc845 Pseudo is Norm-conserving, Zval = 28.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) W 28.00 183.84000 W ( 1.00) 16 Sym. Ops., with inversion, found (14 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7433677 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7433677 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7433677 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7433677 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 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 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7433677 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7433677 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7433677 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7433677 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 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 [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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2242049), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.2242049), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.2242049), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.2242049), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.2242049), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.2242049), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 146157 G-vectors FFT dimensions: ( 60, 60, 90) Smooth grid: 143429 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.71 Mb ( 510, 220) NL pseudopotentials 1.62 Mb ( 255, 416) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2036) G-vector shells 0.01 Mb ( 1036) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.85 Mb ( 510, 880) Each subspace H/S matrix 0.33 Mb ( 146, 146) Each matrix 2.79 Mb ( 416, 2, 220) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 183.72352, renormalised to 184.00000 Starting wfc are 96 randomized atomic wfcs + 124 random wfc total cpu time spent up to now is 7.8 secs per-process dynamical memory: 9.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 total cpu time spent up to now is 69.1 secs total energy = -2561.43475993 Ry Harris-Foulkes estimate = -2567.41742166 Ry estimated scf accuracy < 7.50603534 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-03, avg # of iterations = 4.2 total cpu time spent up to now is 98.2 secs total energy = -2559.19830911 Ry Harris-Foulkes estimate = -2571.46386682 Ry estimated scf accuracy < 33.77938847 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-03, avg # of iterations = 4.1 total cpu time spent up to now is 124.1 secs total energy = -2565.47540078 Ry Harris-Foulkes estimate = -2565.63201076 Ry estimated scf accuracy < 0.53100424 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-04, avg # of iterations = 4.5 total cpu time spent up to now is 145.9 secs total energy = -2565.51706983 Ry Harris-Foulkes estimate = -2565.56892167 Ry estimated scf accuracy < 0.17430752 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.47E-05, avg # of iterations = 4.1 total cpu time spent up to now is 166.9 secs total energy = -2565.52009714 Ry Harris-Foulkes estimate = -2565.53931356 Ry estimated scf accuracy < 0.04108216 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-05, avg # of iterations = 4.6 total cpu time spent up to now is 192.2 secs total energy = -2565.53490660 Ry Harris-Foulkes estimate = -2565.53655374 Ry estimated scf accuracy < 0.00759043 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-06, avg # of iterations = 2.4 total cpu time spent up to now is 210.3 secs total energy = -2565.53447372 Ry Harris-Foulkes estimate = -2565.53535951 Ry estimated scf accuracy < 0.00279615 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-06, avg # of iterations = 4.6 total cpu time spent up to now is 232.8 secs total energy = -2565.53474812 Ry Harris-Foulkes estimate = -2565.53484072 Ry estimated scf accuracy < 0.00017058 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.27E-08, avg # of iterations = 4.0 total cpu time spent up to now is 262.7 secs total energy = -2565.53483247 Ry Harris-Foulkes estimate = -2565.53483946 Ry estimated scf accuracy < 0.00004069 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-08, avg # of iterations = 1.0 total cpu time spent up to now is 279.8 secs total energy = -2565.53482386 Ry Harris-Foulkes estimate = -2565.53483320 Ry estimated scf accuracy < 0.00002165 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 3.2 total cpu time spent up to now is 300.5 secs total energy = -2565.53482897 Ry Harris-Foulkes estimate = -2565.53482922 Ry estimated scf accuracy < 0.00000086 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-10, avg # of iterations = 3.4 total cpu time spent up to now is 322.9 secs total energy = -2565.53482904 Ry Harris-Foulkes estimate = -2565.53482913 Ry estimated scf accuracy < 0.00000036 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-10, avg # of iterations = 3.0 total cpu time spent up to now is 342.1 secs total energy = -2565.53482902 Ry Harris-Foulkes estimate = -2565.53482906 Ry estimated scf accuracy < 0.00000008 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-11, avg # of iterations = 4.0 total cpu time spent up to now is 371.5 secs total energy = -2565.53482905 Ry Harris-Foulkes estimate = -2565.53482905 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-11, avg # of iterations = 1.0 total cpu time spent up to now is 388.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17979 PWs) bands (ev): -64.4017 -64.4017 -64.4014 -64.4014 -64.4003 -64.4003 -64.3999 -64.3999 -35.9266 -35.9266 -35.9214 -35.9214 -35.9084 -35.9084 -35.9029 -35.9029 -26.4028 -26.4028 -26.3670 -26.3670 -26.3525 -26.3525 -26.3152 -26.3152 -26.3032 -26.3032 -26.2994 -26.2994 -26.1811 -26.1811 -26.1780 -26.1780 -19.9511 -19.9511 -19.9504 -19.9504 -19.9502 -19.9502 -19.9495 -19.9495 -19.9103 -19.9103 -19.9102 -19.9102 -19.9099 -19.9099 -19.9097 -19.9097 -19.9019 -19.9019 -19.9019 -19.9019 -19.8989 -19.8989 -19.8989 -19.8989 -17.7375 -17.7375 -17.7351 -17.7351 -17.7343 -17.7343 -17.7320 -17.7320 -17.6798 -17.6798 -17.6793 -17.6793 -17.6789 -17.6789 -17.6785 -17.6785 -17.6728 -17.6728 -17.6728 -17.6728 -17.6680 -17.6680 -17.6680 -17.6680 -17.6629 -17.6629 -17.6628 -17.6628 -17.6607 -17.6607 -17.6605 -17.6605 -8.5637 -8.5637 -8.2944 -8.2944 -7.8656 -7.8656 -7.7295 -7.7295 -7.7152 -7.7152 -7.6742 -7.6742 -6.9748 -6.9748 -6.8390 -6.8390 -6.6655 -6.6655 -6.4442 -6.4442 -6.3011 -6.3011 -6.2860 -6.2860 2.8482 2.8482 2.8487 2.8487 3.0520 3.0520 3.1816 3.1816 3.4472 3.4472 3.5013 3.5013 4.3095 4.3095 4.3503 4.3503 4.3569 4.3569 4.4678 4.4678 5.6776 5.6776 5.9122 5.9122 6.2921 6.2921 6.3893 6.3893 6.4380 6.4380 6.7868 6.7868 6.9786 6.9786 7.0765 7.0765 7.1116 7.1116 7.2374 7.2374 7.4071 7.4071 7.4833 7.4833 7.7029 7.7029 8.2810 8.2810 8.3521 8.3521 8.4174 8.4174 8.5181 8.5181 8.7171 8.7171 8.8152 8.8152 8.8370 8.8370 8.8861 8.8861 8.9028 8.9028 9.5657 9.5657 9.5884 9.5884 9.8198 9.8198 9.8216 9.8216 10.5908 10.5908 10.6276 10.6276 11.4968 11.4968 11.8566 11.8566 13.7210 13.7210 14.0178 14.0178 14.7940 14.7940 14.8243 14.8243 14.8596 14.8596 15.0831 15.0831 15.2277 15.2277 15.4717 15.4717 15.8538 15.8538 16.1733 16.1733 16.1980 16.1980 16.4766 16.4766 16.9104 16.9104 17.9970 17.9970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2242 ( 17902 PWs) bands (ev): -64.4016 -64.4016 -64.4015 -64.4015 -64.4002 -64.4002 -64.4000 -64.4000 -35.9253 -35.9253 -35.9227 -35.9227 -35.9070 -35.9070 -35.9043 -35.9043 -26.3904 -26.3904 -26.3655 -26.3655 -26.3538 -26.3538 -26.3282 -26.3282 -26.3023 -26.3023 -26.3004 -26.3004 -26.1803 -26.1803 -26.1788 -26.1788 -19.9509 -19.9509 -19.9505 -19.9505 -19.9502 -19.9502 -19.9498 -19.9498 -19.9103 -19.9103 -19.9103 -19.9103 -19.9098 -19.9098 -19.9098 -19.9098 -19.9019 -19.9019 -19.9019 -19.9019 -19.8989 -19.8989 -19.8989 -19.8989 -17.7369 -17.7369 -17.7355 -17.7355 -17.7340 -17.7340 -17.7327 -17.7327 -17.6797 -17.6797 -17.6794 -17.6794 -17.6789 -17.6789 -17.6786 -17.6786 -17.6728 -17.6728 -17.6728 -17.6728 -17.6680 -17.6680 -17.6680 -17.6680 -17.6629 -17.6629 -17.6628 -17.6628 -17.6607 -17.6607 -17.6606 -17.6606 -8.4675 -8.4675 -8.3370 -8.3370 -7.7260 -7.7260 -7.7188 -7.7188 -7.6431 -7.6431 -7.5165 -7.5165 -7.1913 -7.1913 -7.0810 -7.0810 -6.6490 -6.6490 -6.5656 -6.5656 -6.2973 -6.2973 -6.2898 -6.2898 2.8485 2.8485 2.8487 2.8487 3.1616 3.1616 3.1799 3.1799 4.0488 4.0488 4.3279 4.3279 4.3616 4.3616 4.3784 4.3784 4.6063 4.6063 4.6963 4.6963 5.1905 5.1905 5.3657 5.3657 5.6804 5.6804 6.1954 6.1954 6.4250 6.4250 6.5688 6.5688 6.7663 6.7663 6.8803 6.8803 6.9899 6.9899 7.0797 7.0797 7.4257 7.4257 7.4837 7.4837 7.8126 7.8126 8.0971 8.0971 8.5672 8.5672 8.5855 8.5855 8.6308 8.6308 8.6669 8.6669 8.8145 8.8145 8.8388 8.8388 8.8867 8.8867 8.9034 8.9034 9.2907 9.2907 9.3145 9.3145 9.8207 9.8207 9.8222 9.8222 10.6085 10.6085 10.6236 10.6236 12.1054 12.1054 12.4381 12.4381 13.2029 13.2029 13.5138 13.5138 14.8276 14.8276 14.8508 14.8508 14.9042 14.9042 15.2309 15.2309 15.3238 15.3238 15.6334 15.6334 16.1143 16.1143 16.1700 16.1700 16.1767 16.1767 17.0768 17.0768 17.3215 17.3215 18.1947 18.1947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 17936 PWs) bands (ev): -64.4015 -64.4015 -64.4012 -64.4012 -64.4005 -64.4005 -64.4001 -64.4001 -35.9240 -35.9240 -35.9187 -35.9187 -35.9111 -35.9111 -35.9056 -35.9056 -26.3978 -26.3978 -26.3726 -26.3726 -26.3474 -26.3474 -26.3216 -26.3216 -26.2850 -26.2850 -26.2817 -26.2817 -26.1992 -26.1992 -26.1960 -26.1960 -19.9510 -19.9510 -19.9505 -19.9505 -19.9501 -19.9501 -19.9496 -19.9496 -19.9103 -19.9103 -19.9101 -19.9101 -19.9100 -19.9100 -19.9098 -19.9098 -19.9016 -19.9016 -19.9014 -19.9014 -19.8995 -19.8995 -19.8992 -19.8992 -17.7371 -17.7371 -17.7353 -17.7353 -17.7342 -17.7342 -17.7324 -17.7324 -17.6798 -17.6798 -17.6793 -17.6793 -17.6790 -17.6790 -17.6786 -17.6786 -17.6723 -17.6723 -17.6721 -17.6721 -17.6689 -17.6689 -17.6688 -17.6688 -17.6625 -17.6625 -17.6624 -17.6624 -17.6610 -17.6610 -17.6608 -17.6608 -8.3897 -8.3897 -8.0758 -8.0758 -7.9060 -7.9060 -7.6174 -7.6174 -7.5719 -7.5719 -7.5654 -7.5654 -7.0810 -7.0810 -6.8947 -6.8947 -6.8108 -6.8108 -6.6179 -6.6179 -6.5904 -6.5904 -6.5558 -6.5558 3.2277 3.2277 3.3787 3.3787 3.3841 3.3841 3.4067 3.4067 3.7404 3.7404 3.8856 3.8856 4.4979 4.4979 4.5742 4.5742 4.6958 4.6958 4.7778 4.7778 5.5095 5.5095 5.7765 5.7765 5.8837 5.8837 6.0819 6.0819 6.2813 6.2813 6.3463 6.3463 6.7495 6.7495 6.8180 6.8180 6.8436 6.8436 6.9874 6.9874 7.2051 7.2051 7.4016 7.4016 7.6463 7.6463 7.6839 7.6839 8.0544 8.0544 8.0889 8.0889 8.2254 8.2254 8.2514 8.2514 8.3587 8.3587 8.7611 8.7611 8.8343 8.8343 8.8397 8.8397 9.4345 9.4345 9.5222 9.5222 9.6113 9.6113 9.6138 9.6138 11.7142 11.7142 11.7633 11.7633 12.0731 12.0731 12.4576 12.4576 13.8643 13.8643 14.1731 14.1731 14.3128 14.3128 14.4451 14.4451 14.6838 14.6838 14.8644 14.8644 15.1582 15.1582 15.5777 15.5777 15.5864 15.5864 16.7446 16.7446 16.9576 16.9576 16.9747 16.9747 17.0103 17.0103 18.6718 18.6718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2242 ( 17942 PWs) bands (ev): -64.4014 -64.4014 -64.4012 -64.4012 -64.4004 -64.4004 -64.4002 -64.4002 -35.9226 -35.9226 -35.9200 -35.9200 -35.9097 -35.9097 -35.9070 -35.9070 -26.3853 -26.3853 -26.3611 -26.3611 -26.3589 -26.3589 -26.3343 -26.3343 -26.2842 -26.2842 -26.2825 -26.2825 -26.1984 -26.1984 -26.1968 -26.1968 -19.9508 -19.9508 -19.9504 -19.9504 -19.9503 -19.9503 -19.9499 -19.9499 -19.9103 -19.9103 -19.9101 -19.9101 -19.9100 -19.9100 -19.9098 -19.9098 -19.9016 -19.9016 -19.9014 -19.9014 -19.8995 -19.8995 -19.8992 -19.8992 -17.7364 -17.7364 -17.7351 -17.7351 -17.7344 -17.7344 -17.7331 -17.7331 -17.6796 -17.6796 -17.6793 -17.6793 -17.6790 -17.6790 -17.6787 -17.6787 -17.6723 -17.6723 -17.6721 -17.6721 -17.6689 -17.6689 -17.6688 -17.6688 -17.6625 -17.6625 -17.6624 -17.6624 -17.6610 -17.6610 -17.6609 -17.6609 -8.2726 -8.2726 -8.1210 -8.1210 -7.6844 -7.6844 -7.5771 -7.5771 -7.5697 -7.5697 -7.4723 -7.4723 -7.2433 -7.2433 -7.0669 -7.0669 -6.8684 -6.8684 -6.7690 -6.7690 -6.5861 -6.5861 -6.5754 -6.5754 3.3743 3.3743 3.3803 3.3803 3.6570 3.6570 3.7328 3.7328 4.0564 4.0564 4.3469 4.3469 4.6834 4.6834 4.7311 4.7311 4.7782 4.7782 4.8822 4.8822 5.1896 5.1896 5.4366 5.4366 5.6729 5.6729 6.0106 6.0106 6.1165 6.1165 6.1635 6.1635 6.3739 6.3739 6.4896 6.4896 6.6341 6.6341 6.7716 6.7716 6.8495 6.8495 6.9726 6.9726 7.6365 7.6365 7.6451 7.6451 8.2402 8.2402 8.2598 8.2598 8.4730 8.4730 8.5122 8.5122 8.6104 8.6104 8.7347 8.7347 8.8254 8.8254 8.8793 8.8793 9.1833 9.1833 9.2717 9.2717 9.6106 9.6106 9.6153 9.6153 11.7343 11.7343 11.7754 11.7754 12.5133 12.5133 12.8743 12.8743 13.4249 13.4249 13.7674 13.7674 14.3979 14.3979 14.4628 14.4628 14.6766 14.6766 14.8602 14.8602 14.9866 14.9866 15.3437 15.3437 16.6631 16.6631 16.9562 16.9562 16.9721 16.9721 17.4694 17.4694 17.9576 17.9576 18.0346 18.0346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 17932 PWs) bands (ev): -64.4010 -64.4010 -64.4010 -64.4010 -64.4007 -64.4007 -64.4007 -64.4007 -35.9175 -35.9175 -35.9175 -35.9175 -35.9122 -35.9122 -35.9122 -35.9122 -26.3854 -26.3854 -26.3854 -26.3854 -26.3348 -26.3348 -26.3348 -26.3348 -26.2424 -26.2424 -26.2424 -26.2424 -26.2390 -26.2390 -26.2390 -26.2390 -19.9508 -19.9508 -19.9508 -19.9508 -19.9499 -19.9499 -19.9499 -19.9499 -19.9102 -19.9102 -19.9102 -19.9102 -19.9099 -19.9099 -19.9099 -19.9099 -19.9006 -19.9006 -19.9006 -19.9006 -19.9003 -19.9003 -19.9003 -19.9003 -17.7361 -17.7361 -17.7361 -17.7361 -17.7333 -17.7333 -17.7333 -17.7333 -17.6795 -17.6795 -17.6795 -17.6795 -17.6788 -17.6788 -17.6788 -17.6788 -17.6707 -17.6707 -17.6707 -17.6707 -17.6705 -17.6705 -17.6705 -17.6705 -17.6618 -17.6618 -17.6618 -17.6618 -17.6616 -17.6616 -17.6616 -17.6616 -8.0634 -8.0634 -8.0634 -8.0634 -7.5343 -7.5343 -7.5343 -7.5343 -7.3616 -7.3616 -7.3616 -7.3616 -7.1567 -7.1567 -7.1567 -7.1567 -7.1335 -7.1335 -7.1335 -7.1335 -6.7434 -6.7434 -6.7434 -6.7434 3.3273 3.3273 3.3273 3.3273 4.5102 4.5102 4.5102 4.5102 4.5912 4.5912 4.5912 4.5912 4.7743 4.7743 4.7743 4.7743 5.0284 5.0284 5.0284 5.0284 5.3896 5.3896 5.3896 5.3896 5.6251 5.6251 5.6251 5.6251 5.8403 5.8403 5.8403 5.8403 5.9345 5.9345 5.9345 5.9345 6.4604 6.4604 6.4604 6.4604 6.7641 6.7641 6.7641 6.7641 7.3878 7.3878 7.3878 7.3878 7.9703 7.9703 7.9703 7.9703 7.9992 7.9992 7.9992 7.9992 8.9826 8.9826 8.9826 8.9826 9.0932 9.0932 9.0932 9.0932 9.1659 9.1659 9.1659 9.1659 9.3038 9.3038 9.3038 9.3038 13.0513 13.0513 13.0513 13.0513 13.2436 13.2436 13.2436 13.2436 13.4757 13.4757 13.4757 13.4757 13.7194 13.7194 13.7194 13.7194 14.4732 14.4732 14.4732 14.4732 14.8616 14.8616 14.8616 14.8616 16.2698 16.2698 16.2698 16.2698 18.3508 18.3508 18.3508 18.3508 19.1768 19.1768 19.1768 19.1768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2242 ( 17950 PWs) bands (ev): -64.4009 -64.4009 -64.4009 -64.4009 -64.4007 -64.4007 -64.4007 -64.4007 -35.9162 -35.9162 -35.9162 -35.9162 -35.9135 -35.9135 -35.9135 -35.9135 -26.3729 -26.3729 -26.3729 -26.3729 -26.3475 -26.3475 -26.3475 -26.3475 -26.2415 -26.2415 -26.2415 -26.2415 -26.2399 -26.2399 -26.2399 -26.2399 -19.9506 -19.9506 -19.9506 -19.9506 -19.9501 -19.9501 -19.9501 -19.9501 -19.9102 -19.9102 -19.9102 -19.9102 -19.9099 -19.9099 -19.9099 -19.9099 -19.9006 -19.9006 -19.9006 -19.9006 -19.9003 -19.9003 -19.9003 -19.9003 -17.7355 -17.7355 -17.7355 -17.7355 -17.7340 -17.7340 -17.7340 -17.7340 -17.6794 -17.6794 -17.6794 -17.6794 -17.6789 -17.6789 -17.6789 -17.6789 -17.6707 -17.6707 -17.6707 -17.6707 -17.6705 -17.6705 -17.6705 -17.6705 -17.6617 -17.6617 -17.6617 -17.6617 -17.6616 -17.6616 -17.6616 -17.6616 -7.8705 -7.8705 -7.8705 -7.8705 -7.5963 -7.5963 -7.5963 -7.5963 -7.3168 -7.3168 -7.3168 -7.3168 -7.1820 -7.1820 -7.1820 -7.1820 -7.1204 -7.1204 -7.1204 -7.1204 -6.9715 -6.9715 -6.9715 -6.9715 4.0371 4.0371 4.0371 4.0371 4.5495 4.5495 4.5495 4.5495 4.6046 4.6046 4.6046 4.6046 4.9075 4.9075 4.9075 4.9075 4.9668 4.9668 4.9668 4.9668 5.5797 5.5797 5.5797 5.5797 5.6788 5.6788 5.6788 5.6788 5.7777 5.7777 5.7777 5.7777 5.9354 5.9354 5.9354 5.9354 5.9571 5.9571 5.9571 5.9571 6.2313 6.2313 6.2313 6.2313 6.5701 6.5701 6.5701 6.5701 8.3894 8.3894 8.3894 8.3894 8.5077 8.5077 8.5077 8.5077 8.8552 8.8552 8.8552 8.8552 8.9989 8.9989 8.9989 8.9989 9.1710 9.1710 9.1710 9.1710 9.2250 9.2250 9.2250 9.2250 13.1875 13.1875 13.1875 13.1875 13.2911 13.2911 13.2911 13.2911 13.5905 13.5905 13.5905 13.5905 13.9124 13.9124 13.9124 13.9124 14.1181 14.1181 14.1181 14.1181 14.5008 14.5008 14.5008 14.5008 17.5004 17.5004 17.5004 17.5004 18.6052 18.6052 18.6052 18.6052 19.0374 19.0374 19.0374 19.0374 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 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-64.4014 -64.4010 -64.4010 -64.4006 -64.4006 -64.4003 -64.4003 -35.9221 -35.9221 -35.9168 -35.9168 -35.9130 -35.9130 -35.9076 -35.9076 -26.3970 -26.3970 -26.3783 -26.3783 -26.3487 -26.3487 -26.3281 -26.3281 -26.2681 -26.2681 -26.2665 -26.2665 -26.2087 -26.2087 -26.2065 -26.2065 -19.9509 -19.9509 -19.9506 -19.9506 -19.9501 -19.9501 -19.9497 -19.9497 -19.9103 -19.9103 -19.9100 -19.9100 -19.9100 -19.9100 -19.9098 -19.9098 -19.9013 -19.9013 -19.9011 -19.9011 -19.8998 -19.8998 -19.8996 -19.8996 -17.7368 -17.7368 -17.7355 -17.7355 -17.7339 -17.7339 -17.7327 -17.7327 -17.6797 -17.6797 -17.6794 -17.6794 -17.6790 -17.6790 -17.6787 -17.6787 -17.6719 -17.6719 -17.6717 -17.6717 -17.6695 -17.6695 -17.6694 -17.6694 -17.6623 -17.6623 -17.6621 -17.6621 -17.6611 -17.6611 -17.6609 -17.6609 -8.3371 -8.3371 -8.0525 -8.0525 -7.9557 -7.9557 -7.6727 -7.6727 -7.3557 -7.3557 -7.3066 -7.3066 -7.2612 -7.2612 -7.2450 -7.2450 -6.8159 -6.8159 -6.7836 -6.7836 -6.4984 -6.4984 -6.4056 -6.4056 2.9589 2.9589 2.9791 2.9791 3.3577 3.3577 3.3908 3.3908 4.3414 4.3414 4.6337 4.6337 4.7280 4.7280 4.7412 4.7412 4.8981 4.8981 5.0604 5.0604 5.1077 5.1077 5.4685 5.4685 5.5215 5.5215 5.9265 5.9265 6.3129 6.3129 6.4529 6.4529 6.6020 6.6020 6.8556 6.8556 6.9068 6.9068 7.0216 7.0216 7.1593 7.1593 7.3853 7.3853 7.6955 7.6955 7.7673 7.7673 7.7970 7.7970 8.0112 8.0112 8.0991 8.0991 8.2096 8.2096 8.3348 8.3348 8.4556 8.4556 8.5636 8.5636 9.1160 9.1160 9.1790 9.1790 9.2513 9.2513 9.2673 9.2673 9.5751 9.5751 11.6768 11.6768 12.5199 12.5199 12.5927 12.5927 13.2677 13.2677 13.4085 13.4085 13.9247 13.9247 14.3213 14.3213 14.3990 14.3990 14.6318 14.6318 14.7039 14.7039 15.0352 15.0352 15.4868 15.4868 15.7224 15.7224 16.5339 16.5339 16.8529 16.8529 17.1679 17.1679 17.9681 17.9681 19.3878 19.3878 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2242 ( 17911 PWs) bands (ev): -64.4013 -64.4013 -64.4011 -64.4011 -64.4005 -64.4005 -64.4004 -64.4004 -35.9208 -35.9208 -35.9181 -35.9181 -35.9116 -35.9116 -35.9089 -35.9089 -26.3849 -26.3849 -26.3659 -26.3659 -26.3605 -26.3605 -26.3407 -26.3407 -26.2679 -26.2679 -26.2671 -26.2671 -26.2082 -26.2082 -26.2071 -26.2071 -19.9507 -19.9507 -19.9504 -19.9504 -19.9503 -19.9503 -19.9499 -19.9499 -19.9103 -19.9103 -19.9101 -19.9101 -19.9100 -19.9100 -19.9098 -19.9098 -19.9013 -19.9013 -19.9011 -19.9011 -19.8998 -19.8998 -19.8996 -19.8996 -17.7361 -17.7361 -17.7349 -17.7349 -17.7345 -17.7345 -17.7334 -17.7334 -17.6795 -17.6795 -17.6793 -17.6793 -17.6791 -17.6791 -17.6788 -17.6788 -17.6719 -17.6719 -17.6717 -17.6717 -17.6695 -17.6695 -17.6694 -17.6694 -17.6622 -17.6622 -17.6621 -17.6621 -17.6610 -17.6610 -17.6609 -17.6609 -8.2245 -8.2245 -8.0899 -8.0899 -7.7447 -7.7447 -7.5550 -7.5550 -7.4204 -7.4204 -7.3386 -7.3386 -7.2388 -7.2388 -7.2159 -7.2159 -7.0340 -7.0340 -7.0137 -7.0137 -6.4892 -6.4892 -6.4547 -6.4547 2.9762 2.9762 2.9791 2.9791 4.0393 4.0393 4.1801 4.1801 4.5872 4.5872 4.6892 4.6892 4.7431 4.7431 4.8470 4.8470 4.8736 4.8736 5.0529 5.0529 5.1016 5.1016 5.2967 5.2967 5.6798 5.6798 5.7115 5.7115 5.7371 5.7371 5.9281 5.9281 6.3551 6.3551 6.4521 6.4521 6.5488 6.5488 6.8289 6.8289 6.9395 6.9395 7.0825 7.0825 7.7579 7.7579 7.8005 7.8005 8.0473 8.0473 8.1529 8.1529 8.2020 8.2020 8.3039 8.3039 8.5562 8.5562 8.5797 8.5797 8.6611 8.6611 9.0027 9.0027 9.0428 9.0428 9.1922 9.1922 9.2580 9.2580 9.3383 9.3383 12.2292 12.2292 12.5215 12.5215 12.6228 12.6228 13.3329 13.3329 13.6245 13.6245 13.6622 13.6622 14.1377 14.1377 14.2761 14.2761 14.4128 14.4128 14.5355 14.5355 15.1298 15.1298 15.4681 15.4681 16.2348 16.2348 16.7474 16.7474 17.6662 17.6662 17.8353 17.8353 18.1897 18.1897 18.7860 18.7860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 17898 PWs) bands (ev): -64.4010 -64.4010 -64.4010 -64.4010 -64.4006 -64.4006 -64.4006 -64.4006 -35.9176 -35.9176 -35.9176 -35.9176 -35.9122 -35.9122 -35.9122 -35.9122 -26.3919 -26.3919 -26.3880 -26.3880 -26.3446 -26.3446 -26.3391 -26.3391 -26.2379 -26.2379 -26.2363 -26.2363 -26.2323 -26.2323 -26.2323 -26.2323 -19.9508 -19.9508 -19.9508 -19.9508 -19.9499 -19.9499 -19.9499 -19.9499 -19.9101 -19.9101 -19.9101 -19.9101 -19.9099 -19.9099 -19.9099 -19.9099 -19.9006 -19.9006 -19.9006 -19.9006 -19.9003 -19.9003 -19.9003 -19.9003 -17.7361 -17.7361 -17.7361 -17.7361 -17.7333 -17.7333 -17.7333 -17.7333 -17.6796 -17.6796 -17.6795 -17.6795 -17.6789 -17.6789 -17.6788 -17.6788 -17.6710 -17.6710 -17.6710 -17.6710 -17.6705 -17.6705 -17.6705 -17.6705 -17.6618 -17.6618 -17.6617 -17.6617 -17.6613 -17.6613 -17.6611 -17.6611 -8.1522 -8.1522 -8.1331 -8.1331 -7.8224 -7.8224 -7.7955 -7.7955 -7.6097 -7.6097 -7.5433 -7.5433 -6.9660 -6.9660 -6.9234 -6.9234 -6.7999 -6.7999 -6.7460 -6.7460 -6.6170 -6.6170 -6.6061 -6.6061 3.2851 3.2851 3.2975 3.2975 3.4798 3.4798 3.5342 3.5342 3.5889 3.5889 3.6226 3.6226 4.4932 4.4932 4.5085 4.5085 5.7115 5.7115 5.8019 5.8019 5.9036 5.9036 5.9047 5.9047 6.0281 6.0281 6.0572 6.0572 6.0930 6.0930 6.1016 6.1016 6.6179 6.6179 6.7026 6.7026 6.8455 6.8455 6.8524 6.8524 6.9341 6.9341 7.0062 7.0062 7.2755 7.2755 7.3585 7.3585 8.0619 8.0619 8.0633 8.0633 8.1870 8.1870 8.1980 8.1980 8.5053 8.5053 8.5329 8.5329 8.5751 8.5751 8.5926 8.5926 8.6629 8.6629 8.6703 8.6703 9.4760 9.4760 9.4827 9.4827 12.1853 12.1853 12.2837 12.2837 13.6115 13.6115 13.6376 13.6376 13.6810 13.6810 13.7227 13.7227 14.1323 14.1323 14.1493 14.1493 14.4672 14.4672 14.5090 14.5090 15.3584 15.3584 15.3691 15.3691 15.8987 15.8987 15.9607 15.9607 17.8372 17.8372 17.8903 17.8903 18.3160 18.3160 18.3291 18.3291 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 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0.0000 0.0000 0.0000 0.0000 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 0.2242 ( 17954 PWs) bands (ev): -64.4009 -64.4009 -64.4009 -64.4009 -64.4007 -64.4007 -64.4007 -64.4007 -35.9162 -35.9162 -35.9162 -35.9162 -35.9135 -35.9135 -35.9135 -35.9135 -26.3799 -26.3799 -26.3757 -26.3757 -26.3562 -26.3562 -26.3512 -26.3512 -26.2377 -26.2377 -26.2369 -26.2369 -26.2326 -26.2326 -26.2326 -26.2326 -19.9506 -19.9506 -19.9506 -19.9506 -19.9501 -19.9501 -19.9501 -19.9501 -19.9101 -19.9101 -19.9101 -19.9101 -19.9099 -19.9099 -19.9099 -19.9099 -19.9006 -19.9006 -19.9006 -19.9006 -19.9003 -19.9003 -19.9003 -19.9003 -17.7354 -17.7354 -17.7354 -17.7354 -17.7340 -17.7340 -17.7340 -17.7340 -17.6794 -17.6794 -17.6794 -17.6794 -17.6790 -17.6790 -17.6790 -17.6790 -17.6710 -17.6710 -17.6710 -17.6710 -17.6705 -17.6705 -17.6705 -17.6705 -17.6618 -17.6618 -17.6617 -17.6617 -17.6612 -17.6612 -17.6612 -17.6612 -8.0061 -8.0061 -7.9945 -7.9945 -7.8532 -7.8532 -7.8358 -7.8358 -7.5071 -7.5071 -7.4515 -7.4515 -7.1316 -7.1316 -7.1278 -7.1278 -6.7864 -6.7864 -6.7367 -6.7367 -6.7199 -6.7199 -6.6939 -6.6939 3.4594 3.4594 3.4772 3.4772 3.5050 3.5050 3.5308 3.5308 4.1648 4.1648 4.2104 4.2104 4.7579 4.7579 4.7903 4.7903 5.2714 5.2714 5.3557 5.3557 5.9018 5.9018 5.9026 5.9026 5.9680 5.9680 5.9851 5.9851 6.0200 6.0200 6.0750 6.0750 6.1806 6.1806 6.2190 6.2190 6.6579 6.6579 6.7339 6.7339 6.8569 6.8569 6.8751 6.8751 6.9386 6.9386 7.0298 7.0298 8.2447 8.2447 8.2659 8.2659 8.4652 8.4652 8.4905 8.4905 8.5000 8.5000 8.5163 8.5163 8.5885 8.5885 8.6115 8.6115 8.7130 8.7130 8.7208 8.7208 9.2246 9.2246 9.2295 9.2295 12.6423 12.6423 12.7140 12.7140 13.4541 13.4541 13.5415 13.5415 13.6676 13.6676 13.6892 13.6892 13.8042 13.8042 13.8565 13.8565 14.6470 14.6470 14.6483 14.6483 15.0673 15.0673 15.0796 15.0796 16.8422 16.8422 16.9043 16.9043 17.6739 17.6739 17.7338 17.7338 18.7070 18.7070 18.7306 18.7306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 17896 PWs) bands (ev): -64.4010 -64.4010 -64.4010 -64.4010 -64.4006 -64.4006 -64.4006 -64.4006 -35.9176 -35.9176 -35.9176 -35.9176 -35.9122 -35.9122 -35.9122 -35.9122 -26.3943 -26.3943 -26.3943 -26.3943 -26.3481 -26.3481 -26.3481 -26.3481 -26.2298 -26.2298 -26.2298 -26.2298 -26.2286 -26.2286 -26.2286 -26.2286 -19.9508 -19.9508 -19.9508 -19.9508 -19.9499 -19.9499 -19.9499 -19.9499 -19.9101 -19.9101 -19.9101 -19.9101 -19.9100 -19.9100 -19.9100 -19.9100 -19.9005 -19.9005 -19.9005 -19.9005 -19.9004 -19.9004 -19.9004 -19.9004 -17.7361 -17.7361 -17.7361 -17.7361 -17.7333 -17.7333 -17.7333 -17.7333 -17.6796 -17.6796 -17.6796 -17.6796 -17.6789 -17.6789 -17.6789 -17.6789 -17.6709 -17.6709 -17.6709 -17.6709 -17.6708 -17.6708 -17.6708 -17.6708 -17.6613 -17.6613 -17.6613 -17.6613 -17.6612 -17.6612 -17.6612 -17.6612 -8.2246 -8.2246 -8.2246 -8.2246 -7.9651 -7.9651 -7.9651 -7.9651 -7.6484 -7.6484 -7.6484 -7.6484 -6.8948 -6.8948 -6.8948 -6.8948 -6.5497 -6.5497 -6.5497 -6.5497 -6.4338 -6.4338 -6.4338 -6.4338 2.9593 2.9593 2.9593 2.9593 2.9691 2.9691 2.9691 2.9691 3.4217 3.4217 3.4217 3.4217 4.3144 4.3144 4.3144 4.3144 5.9253 5.9253 5.9253 5.9253 6.3273 6.3273 6.3273 6.3273 6.3947 6.3947 6.3947 6.3947 6.4498 6.4498 6.4498 6.4498 6.7559 6.7559 6.7559 6.7559 7.0448 7.0448 7.0448 7.0448 7.5031 7.5031 7.5031 7.5031 7.5482 7.5482 7.5482 7.5482 7.8908 7.8908 7.8908 7.8908 7.9450 7.9450 7.9450 7.9450 8.1731 8.1731 8.1731 8.1731 8.3310 8.3310 8.3310 8.3310 8.5274 8.5274 8.5274 8.5274 9.5691 9.5691 9.5691 9.5691 11.7465 11.7465 11.7465 11.7465 13.7639 13.7639 13.7639 13.7639 13.9272 13.9272 13.9272 13.9272 14.0551 14.0551 14.0551 14.0551 14.9234 14.9234 14.9234 14.9234 15.5636 15.5636 15.5636 15.5636 15.6935 15.6935 15.6935 15.6935 17.0814 17.0814 17.0814 17.0814 18.2885 18.2885 18.2885 18.2885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2242 ( 17932 PWs) bands (ev): -64.4009 -64.4009 -64.4009 -64.4009 -64.4007 -64.4007 -64.4007 -64.4007 -35.9162 -35.9162 -35.9162 -35.9162 -35.9136 -35.9136 -35.9136 -35.9136 -26.3825 -26.3825 -26.3825 -26.3825 -26.3594 -26.3594 -26.3594 -26.3594 -26.2298 -26.2298 -26.2298 -26.2298 -26.2293 -26.2293 -26.2293 -26.2293 -19.9506 -19.9506 -19.9506 -19.9506 -19.9501 -19.9501 -19.9501 -19.9501 -19.9101 -19.9101 -19.9101 -19.9101 -19.9100 -19.9100 -19.9100 -19.9100 -19.9005 -19.9005 -19.9005 -19.9005 -19.9004 -19.9004 -19.9004 -19.9004 -17.7354 -17.7354 -17.7354 -17.7354 -17.7340 -17.7340 -17.7340 -17.7340 -17.6794 -17.6794 -17.6794 -17.6794 -17.6790 -17.6790 -17.6790 -17.6790 -17.6708 -17.6708 -17.6708 -17.6708 -17.6708 -17.6708 -17.6708 -17.6708 -17.6613 -17.6613 -17.6613 -17.6613 -17.6612 -17.6612 -17.6612 -17.6612 -8.1142 -8.1142 -8.1142 -8.1142 -7.9954 -7.9954 -7.9954 -7.9954 -7.5189 -7.5189 -7.5189 -7.5189 -7.1223 -7.1223 -7.1223 -7.1223 -6.5376 -6.5376 -6.5376 -6.5376 -6.4930 -6.4930 -6.4930 -6.4930 2.9674 2.9674 2.9674 2.9674 2.9692 2.9692 2.9692 2.9692 4.2100 4.2100 4.2100 4.2100 4.5809 4.5809 4.5809 4.5809 5.2640 5.2640 5.2640 5.2640 5.9737 5.9737 5.9737 5.9737 6.3962 6.3962 6.3962 6.3962 6.4106 6.4106 6.4106 6.4106 6.5648 6.5648 6.5648 6.5648 6.9999 6.9999 6.9999 6.9999 7.4514 7.4514 7.4514 7.4514 7.5425 7.5425 7.5425 7.5425 7.8606 7.8606 7.8606 7.8606 7.9113 7.9113 7.9113 7.9113 8.2442 8.2442 8.2442 8.2442 8.4057 8.4057 8.4057 8.4057 8.6282 8.6282 8.6282 8.6282 9.2777 9.2777 9.2777 9.2777 12.3297 12.3297 12.3297 12.3297 13.3717 13.3717 13.3717 13.3717 13.9305 13.9305 13.9305 13.9305 13.9505 13.9505 13.9505 13.9505 15.0633 15.0633 15.0633 15.0633 15.4271 15.4271 15.4271 15.4271 16.3014 16.3014 16.3014 16.3014 16.9381 16.9381 16.9381 16.9381 18.9161 18.9161 18.9161 18.9161 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.2446 ev ! total energy = -2565.53482905 Ry Harris-Foulkes estimate = -2565.53482905 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1726.01957236 Ry hartree contribution = 956.68212086 Ry xc contribution = -258.88342806 Ry ewald contribution = -1537.31394949 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file WO3.save init_run : 11.32s CPU 7.09s WALL ( 1 calls) electrons : 501.76s CPU 380.28s WALL ( 1 calls) Called by init_run: wfcinit : 9.40s CPU 5.88s WALL ( 1 calls) potinit : 0.14s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 398.28s CPU 324.22s WALL ( 15 calls) sum_band : 88.66s CPU 45.76s WALL ( 15 calls) v_of_rho : 0.31s CPU 0.15s WALL ( 16 calls) v_h : 0.05s CPU 0.03s WALL ( 16 calls) v_xc : 0.26s CPU 0.13s WALL ( 16 calls) newd : 14.86s CPU 10.33s WALL ( 16 calls) mix_rho : 0.31s CPU 0.16s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.72s CPU 0.39s WALL ( 372 calls) cegterg : 383.79s CPU 316.71s WALL ( 180 calls) Called by sum_band: sum_band:bec : 1.38s CPU 0.71s WALL ( 180 calls) addusdens : 0.26s CPU 0.14s WALL ( 15 calls) Called by *egterg: h_psi : 257.14s CPU 188.19s WALL ( 864 calls) s_psi : 9.13s CPU 9.05s WALL ( 864 calls) g_psi : 0.20s CPU 0.22s WALL ( 672 calls) cdiaghg : 83.58s CPU 83.99s WALL ( 852 calls) cegterg:over : 15.53s CPU 15.54s WALL ( 672 calls) cegterg:upda : 11.44s CPU 11.45s WALL ( 672 calls) cegterg:last : 5.83s CPU 5.86s WALL ( 203 calls) cdiaghg:chol : 3.56s CPU 3.63s WALL ( 852 calls) cdiaghg:inve : 2.90s CPU 2.95s WALL ( 852 calls) cdiaghg:para : 6.20s CPU 6.34s WALL ( 1704 calls) Called by h_psi: h_psi:vloc : 225.31s CPU 157.05s WALL ( 864 calls) h_psi:vnl : 31.18s CPU 30.61s WALL ( 864 calls) add_vuspsi : 16.80s CPU 16.74s WALL ( 864 calls) General routines calbec : 26.60s CPU 20.09s WALL ( 1044 calls) fft : 1.01s CPU 0.54s WALL ( 480 calls) ffts : 0.36s CPU 0.19s WALL ( 124 calls) fftw : 289.07s CPU 188.45s WALL ( 522128 calls) interpolate : 0.68s CPU 0.36s WALL ( 124 calls) Parallel routines fft_scatter : 179.70s CPU 129.70s WALL ( 522732 calls) PWSCF : 8m44.81s CPU 6m40.92s WALL This run was terminated on: 20:44:15 10Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=