Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 17:15:53 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 24 6 2142 1064 155 Max 40 25 7 2147 1084 165 Sum 2831 1773 501 154403 77399 11743 bravais-lattice index = 14 lattice parameter (alat) = 10.6562 a.u. unit-cell volume = 1619.9862 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 10.656165 celldm(2)= 0.984926 celldm(3)= 1.413903 celldm(4)= 0.275302 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 0.984926 0.000000 ) a(3) = ( 0.000000 0.389250 1.359267 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.015304 -0.290750 ) b(3) = ( 0.000000 0.000000 0.735691 ) 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) F 7.00 18.99840 F( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.1946250 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6796335 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 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 ) ( 0.1946250 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6796335 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 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 0.2452302), wk = 0.0416667 k( 3) = ( 0.0000000 0.2538261 -0.0726876), wk = 0.0416667 k( 4) = ( 0.0000000 0.2538261 0.1725426), wk = 0.0416667 k( 5) = ( 0.0000000 0.2538261 -0.3179178), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5076521 0.1453752), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5076521 0.3906054), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.2452302), wk = 0.0833333 k( 10) = ( 0.2500000 0.2538261 -0.0726876), wk = 0.0833333 k( 11) = ( 0.2500000 0.2538261 0.1725426), wk = 0.0833333 k( 12) = ( 0.2500000 0.2538261 -0.3179178), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5076521 0.1453752), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5076521 0.3906054), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.2452302), wk = 0.0416667 k( 17) = ( -0.5000000 0.2538261 -0.0726876), wk = 0.0416667 k( 18) = ( -0.5000000 0.2538261 0.1725426), wk = 0.0416667 k( 19) = ( -0.5000000 0.2538261 -0.3179178), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5076521 0.1453752), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5076521 0.3906054), 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 = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 11) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 12) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 154403 G-vectors FFT dimensions: ( 64, 60, 90) Smooth grid: 77399 G-vectors FFT dimensions: ( 48, 48, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.65 Mb ( 276, 154) NL pseudopotentials 0.61 Mb ( 138, 288) Each V/rho on FFT grid 0.12 Mb ( 7680) Each G-vector array 0.02 Mb ( 2145) G-vector shells 0.02 Mb ( 2069) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.59 Mb ( 276, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.35 Mb ( 288, 2, 154) Arrays for rho mixing 0.94 Mb ( 7680, 8) Initial potential from superposition of free atoms starting charge 127.99135, renormalised to 128.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 37.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 16.5 secs total energy = -818.92631990 Ry Harris-Foulkes estimate = -821.83113655 Ry estimated scf accuracy < 3.79260228 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-03, avg # of iterations = 3.1 total cpu time spent up to now is 32.0 secs total energy = -819.24714135 Ry Harris-Foulkes estimate = -822.14575484 Ry estimated scf accuracy < 6.47752683 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-03, avg # of iterations = 3.0 total cpu time spent up to now is 46.9 secs total energy = -820.69771897 Ry Harris-Foulkes estimate = -820.74302083 Ry estimated scf accuracy < 0.10850492 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-05, avg # of iterations = 2.1 total cpu time spent up to now is 57.4 secs total energy = -820.71047229 Ry Harris-Foulkes estimate = -820.71682834 Ry estimated scf accuracy < 0.01162935 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-06, avg # of iterations = 3.8 total cpu time spent up to now is 72.9 secs total energy = -820.71498879 Ry Harris-Foulkes estimate = -820.71682932 Ry estimated scf accuracy < 0.00446741 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-06, avg # of iterations = 2.1 total cpu time spent up to now is 82.6 secs total energy = -820.71532614 Ry Harris-Foulkes estimate = -820.71557491 Ry estimated scf accuracy < 0.00050244 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-07, avg # of iterations = 3.1 total cpu time spent up to now is 93.8 secs total energy = -820.71544034 Ry Harris-Foulkes estimate = -820.71544393 Ry estimated scf accuracy < 0.00000816 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-09, avg # of iterations = 3.0 total cpu time spent up to now is 107.7 secs total energy = -820.71544358 Ry Harris-Foulkes estimate = -820.71544489 Ry estimated scf accuracy < 0.00000567 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-09, avg # of iterations = 1.9 total cpu time spent up to now is 116.7 secs total energy = -820.71544305 Ry Harris-Foulkes estimate = -820.71544399 Ry estimated scf accuracy < 0.00000204 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-09, avg # of iterations = 2.8 total cpu time spent up to now is 127.4 secs total energy = -820.71544345 Ry Harris-Foulkes estimate = -820.71544347 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-11, avg # of iterations = 3.0 total cpu time spent up to now is 140.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9663 PWs) bands (ev): -19.2869 -19.2869 -18.8460 -18.8460 -18.6713 -18.6713 -18.6248 -18.6248 -18.4582 -18.4582 -18.4062 -18.4062 -18.3564 -18.3564 -18.3553 -18.3553 -18.3002 -18.3002 -18.2459 -18.2459 -18.1516 -18.1516 -18.1432 -18.1432 -18.0909 -18.0909 -17.9795 -17.9795 -17.7843 -17.7843 -17.7741 -17.7741 -2.4141 -2.4141 -2.2640 -2.2640 -2.2217 -2.2217 -2.2088 -2.2088 -2.0444 -2.0444 -1.8832 -1.8832 -1.7511 -1.7511 -1.6811 -1.6811 -1.5645 -1.5645 -1.4672 -1.4672 -1.4017 -1.4017 -1.0611 -1.0611 -1.0342 -1.0342 -0.8779 -0.8779 -0.7066 -0.7066 -0.5986 -0.5986 -0.3973 -0.3973 -0.2958 -0.2958 -0.2182 -0.2182 -0.1896 -0.1896 -0.1418 -0.1418 0.0165 0.0165 0.0469 0.0469 0.1918 0.1918 0.2920 0.2920 0.2990 0.2990 0.4832 0.4832 0.6024 0.6024 0.6121 0.6121 0.7435 0.7435 0.8013 0.8013 0.9223 0.9223 0.9466 0.9466 1.0295 1.0295 1.0420 1.0420 1.1829 1.1829 1.2161 1.2161 1.3802 1.3802 1.3919 1.3919 1.4336 1.4336 1.5769 1.5769 1.6232 1.6232 1.6610 1.6610 1.7589 1.7589 1.8596 1.8596 1.8651 1.8651 1.8861 1.8861 1.9111 1.9111 7.2316 7.2316 7.5315 7.5315 8.1445 8.1445 8.2018 8.2018 8.2820 8.2820 8.6667 8.6667 8.6833 8.6833 8.7270 8.7270 8.7610 8.7610 9.3155 9.3155 9.4140 9.4140 9.5050 9.5050 9.8228 9.8228 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2452 ( 9658 PWs) bands (ev): -19.1982 -19.1982 -18.9875 -18.9875 -18.6480 -18.6480 -18.6268 -18.6268 -18.4447 -18.4447 -18.4120 -18.4120 -18.3619 -18.3619 -18.3576 -18.3576 -18.2568 -18.2568 -18.2268 -18.2268 -18.1888 -18.1888 -18.1302 -18.1302 -18.0608 -18.0608 -18.0194 -18.0194 -17.7815 -17.7815 -17.7765 -17.7765 -2.5047 -2.5047 -2.3939 -2.3939 -2.2469 -2.2469 -2.2079 -2.2079 -1.9636 -1.9636 -1.8944 -1.8944 -1.6977 -1.6977 -1.6933 -1.6933 -1.4312 -1.4312 -1.3838 -1.3838 -1.3330 -1.3330 -1.2155 -1.2155 -0.9884 -0.9884 -0.6987 -0.6987 -0.6868 -0.6868 -0.6177 -0.6177 -0.4015 -0.4015 -0.3896 -0.3896 -0.2450 -0.2450 -0.1816 -0.1816 -0.1703 -0.1703 -0.1352 -0.1352 0.1430 0.1430 0.1489 0.1489 0.3941 0.3941 0.4469 0.4469 0.4587 0.4587 0.5489 0.5489 0.6487 0.6487 0.6861 0.6861 0.8456 0.8456 0.9333 0.9333 0.9432 0.9432 0.9912 0.9912 1.2026 1.2026 1.2174 1.2174 1.2590 1.2590 1.3595 1.3595 1.3990 1.3990 1.4768 1.4768 1.4896 1.4896 1.5781 1.5781 1.6128 1.6128 1.6574 1.6574 1.7834 1.7834 1.8096 1.8096 1.8588 1.8588 1.8935 1.8935 7.2910 7.2910 7.4206 7.4206 8.1217 8.1217 8.1495 8.1495 8.3767 8.3767 8.5738 8.5738 8.6868 8.6868 8.9116 8.9116 8.9534 8.9534 9.0199 9.0199 9.4226 9.4226 9.5302 9.5302 9.8330 9.8330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2538-0.0727 ( 9645 PWs) bands (ev): -19.1993 -19.1993 -18.8141 -18.8141 -18.6654 -18.6654 -18.6348 -18.6348 -18.5803 -18.5803 -18.4563 -18.4563 -18.4177 -18.4177 -18.4064 -18.4064 -18.2420 -18.2420 -18.1827 -18.1827 -18.1498 -18.1498 -18.1282 -18.1282 -18.0626 -18.0626 -17.9911 -17.9911 -17.7791 -17.7791 -17.7770 -17.7770 -2.3807 -2.3807 -2.1470 -2.1470 -2.1423 -2.1423 -1.9574 -1.9574 -1.9138 -1.9138 -1.8172 -1.8172 -1.6963 -1.6963 -1.6504 -1.6504 -1.5189 -1.5189 -1.4875 -1.4875 -1.3488 -1.3488 -1.0534 -1.0534 -1.0194 -1.0194 -1.0024 -1.0024 -0.8248 -0.8248 -0.6973 -0.6973 -0.5319 -0.5319 -0.3523 -0.3523 -0.2989 -0.2989 -0.2232 -0.2232 -0.1236 -0.1236 -0.1075 -0.1075 0.0390 0.0390 0.1506 0.1506 0.2290 0.2290 0.3383 0.3383 0.4762 0.4762 0.6152 0.6152 0.6395 0.6395 0.7575 0.7575 0.7662 0.7662 0.8212 0.8212 0.9806 0.9806 1.0538 1.0538 1.0609 1.0609 1.2271 1.2271 1.2546 1.2546 1.2753 1.2753 1.3162 1.3162 1.3877 1.3877 1.5762 1.5762 1.5838 1.5838 1.6509 1.6509 1.6700 1.6700 1.7945 1.7945 1.8219 1.8219 1.8700 1.8700 1.8871 1.8871 7.3660 7.3660 7.6053 7.6053 8.0789 8.0789 8.2007 8.2007 8.4754 8.4754 8.6637 8.6637 8.8193 8.8193 8.9020 8.9020 9.0069 9.0069 9.1992 9.1992 9.2355 9.2355 9.7044 9.7044 9.8622 9.8622 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2538 0.1725 ( 9661 PWs) bands (ev): -19.1538 -19.1538 -18.8776 -18.8776 -18.6438 -18.6438 -18.6339 -18.6339 -18.5521 -18.5521 -18.5065 -18.5065 -18.4209 -18.4209 -18.3858 -18.3858 -18.2410 -18.2410 -18.1950 -18.1950 -18.1385 -18.1385 -18.1350 -18.1350 -18.0487 -18.0487 -18.0005 -18.0005 -17.7823 -17.7823 -17.7746 -17.7746 -2.3515 -2.3515 -2.3288 -2.3288 -2.1652 -2.1652 -2.1225 -2.1225 -1.8356 -1.8356 -1.7452 -1.7452 -1.6297 -1.6297 -1.6123 -1.6123 -1.4192 -1.4192 -1.2986 -1.2986 -1.2606 -1.2606 -1.1860 -1.1860 -0.9862 -0.9862 -0.9333 -0.9333 -0.7990 -0.7990 -0.6939 -0.6939 -0.5614 -0.5614 -0.4392 -0.4392 -0.3364 -0.3364 -0.2837 -0.2837 -0.1991 -0.1991 -0.1592 -0.1592 0.1130 0.1130 0.2412 0.2412 0.2709 0.2709 0.3672 0.3672 0.4503 0.4503 0.5564 0.5564 0.5818 0.5818 0.6868 0.6868 0.7095 0.7095 0.8138 0.8138 0.8674 0.8674 1.0721 1.0721 1.1142 1.1142 1.1795 1.1795 1.2729 1.2729 1.3200 1.3200 1.4536 1.4536 1.4996 1.4996 1.5955 1.5955 1.6113 1.6113 1.6469 1.6469 1.7004 1.7004 1.7180 1.7180 1.7744 1.7744 1.8124 1.8124 1.8761 1.8761 7.3819 7.3819 7.5357 7.5357 8.0636 8.0636 8.0932 8.0932 8.4994 8.4994 8.6968 8.6968 8.7384 8.7384 8.7904 8.7904 9.1821 9.1821 9.2705 9.2705 9.4009 9.4009 9.4638 9.4638 9.8441 9.8441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2538-0.3179 ( 9652 PWs) bands (ev): -19.0818 -19.0818 -18.9800 -18.9800 -18.6320 -18.6320 -18.6301 -18.6301 -18.5952 -18.5952 -18.4601 -18.4601 -18.4324 -18.4324 -18.3924 -18.3924 -18.2040 -18.2040 -18.1764 -18.1764 -18.1351 -18.1351 -18.1277 -18.1277 -18.0567 -18.0567 -18.0290 -18.0290 -17.7811 -17.7811 -17.7755 -17.7755 -2.4768 -2.4768 -2.2683 -2.2683 -2.0903 -2.0903 -2.0643 -2.0643 -1.9171 -1.9171 -1.8655 -1.8655 -1.6764 -1.6764 -1.5001 -1.5001 -1.3319 -1.3319 -1.3169 -1.3169 -1.2320 -1.2320 -1.1074 -1.1074 -1.0121 -1.0121 -0.9449 -0.9449 -0.8699 -0.8699 -0.7735 -0.7735 -0.5824 -0.5824 -0.4931 -0.4931 -0.4344 -0.4344 -0.2101 -0.2101 -0.1515 -0.1515 -0.0487 -0.0487 0.0855 0.0855 0.2286 0.2286 0.3785 0.3785 0.4561 0.4561 0.4823 0.4823 0.5099 0.5099 0.6246 0.6246 0.6733 0.6733 0.7494 0.7494 0.9456 0.9456 0.9578 0.9578 0.9715 0.9715 1.1272 1.1272 1.1431 1.1431 1.2481 1.2481 1.3287 1.3287 1.4293 1.4293 1.4712 1.4712 1.4777 1.4777 1.5124 1.5124 1.6116 1.6116 1.6772 1.6772 1.7394 1.7394 1.7643 1.7643 1.8387 1.8387 1.8524 1.8524 7.4215 7.4215 7.4998 7.4998 8.0671 8.0671 8.1412 8.1412 8.5839 8.5839 8.6748 8.6748 8.8591 8.8591 8.9027 8.9027 9.0318 9.0318 9.1988 9.1988 9.2445 9.2445 9.4922 9.4922 9.7562 9.7562 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5077 0.1454 ( 9662 PWs) bands (ev): -19.0577 -19.0577 -18.7755 -18.7755 -18.7396 -18.7396 -18.6973 -18.6973 -18.6191 -18.6191 -18.5079 -18.5079 -18.4719 -18.4719 -18.4175 -18.4175 -18.1942 -18.1942 -18.1617 -18.1617 -18.1315 -18.1315 -18.1185 -18.1185 -18.0480 -18.0480 -18.0027 -18.0027 -17.7796 -17.7796 -17.7757 -17.7757 -2.1848 -2.1848 -2.0901 -2.0901 -2.0049 -2.0049 -1.8795 -1.8795 -1.8033 -1.8033 -1.7889 -1.7889 -1.7345 -1.7345 -1.5321 -1.5321 -1.5249 -1.5249 -1.2034 -1.2034 -1.1876 -1.1876 -1.1573 -1.1573 -1.0888 -1.0888 -0.9519 -0.9519 -0.9474 -0.9474 -0.8409 -0.8409 -0.5067 -0.5067 -0.4942 -0.4942 -0.4449 -0.4449 -0.4130 -0.4130 -0.2786 -0.2786 -0.2384 -0.2384 -0.0046 -0.0046 0.2125 0.2125 0.2880 0.2880 0.3335 0.3335 0.3510 0.3510 0.5882 0.5882 0.6426 0.6426 0.7403 0.7403 0.8707 0.8707 0.9328 0.9328 0.9686 0.9686 0.9994 0.9994 1.0054 1.0054 1.1599 1.1599 1.1934 1.1934 1.3046 1.3046 1.3201 1.3201 1.3364 1.3364 1.4895 1.4895 1.4990 1.4990 1.6740 1.6740 1.7300 1.7300 1.7761 1.7761 1.7914 1.7914 1.8139 1.8139 1.8375 1.8375 7.6381 7.6381 7.8737 7.8737 7.9001 7.9001 7.9437 7.9437 8.5752 8.5752 8.8627 8.8627 8.8991 8.8991 8.9999 8.9999 9.0055 9.0055 9.2405 9.2405 9.4644 9.4644 9.5881 9.5881 9.7215 9.7215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5077 0.3906 ( 9655 PWs) bands (ev): -18.9941 -18.9941 -18.8440 -18.8440 -18.7314 -18.7314 -18.6975 -18.6975 -18.6116 -18.6116 -18.5356 -18.5356 -18.4480 -18.4480 -18.4203 -18.4203 -18.2072 -18.2072 -18.1623 -18.1623 -18.1341 -18.1341 -18.1181 -18.1181 -18.0311 -18.0311 -18.0107 -18.0107 -17.7791 -17.7791 -17.7770 -17.7770 -2.1967 -2.1967 -2.1132 -2.1132 -2.0549 -2.0549 -1.8533 -1.8533 -1.8416 -1.8416 -1.7664 -1.7664 -1.6767 -1.6767 -1.6444 -1.6444 -1.4903 -1.4903 -1.3392 -1.3392 -1.2798 -1.2798 -1.0044 -1.0044 -0.9410 -0.9410 -0.8717 -0.8717 -0.7528 -0.7528 -0.7148 -0.7148 -0.6103 -0.6103 -0.5251 -0.5251 -0.4972 -0.4972 -0.3647 -0.3647 -0.2502 -0.2502 -0.1134 -0.1134 -0.0427 -0.0427 0.0739 0.0739 0.2411 0.2411 0.3462 0.3462 0.4293 0.4293 0.4686 0.4686 0.4912 0.4912 0.6335 0.6335 0.7625 0.7625 0.8097 0.8097 0.9117 0.9117 1.0367 1.0367 1.1302 1.1302 1.1418 1.1418 1.2452 1.2452 1.2954 1.2954 1.4166 1.4166 1.5031 1.5031 1.5704 1.5704 1.5802 1.5802 1.6543 1.6543 1.7092 1.7092 1.7226 1.7226 1.7470 1.7470 1.7921 1.7921 1.8020 1.8020 7.6722 7.6722 7.7857 7.7857 7.8894 7.8894 7.9100 7.9100 8.6244 8.6244 8.6823 8.6823 8.7901 8.7901 9.0901 9.0901 9.1736 9.1736 9.3151 9.3151 9.4434 9.4434 9.6118 9.6118 9.7021 9.7021 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 9660 PWs) bands (ev): -19.1976 -19.1976 -18.8013 -18.8013 -18.7123 -18.7123 -18.6240 -18.6240 -18.5760 -18.5760 -18.4197 -18.4197 -18.4001 -18.4001 -18.3819 -18.3819 -18.2736 -18.2736 -18.1824 -18.1824 -18.1733 -18.1733 -18.1219 -18.1219 -18.0719 -18.0719 -18.0056 -18.0056 -17.7771 -17.7771 -17.7680 -17.7680 -2.2915 -2.2915 -2.2665 -2.2665 -2.1058 -2.1058 -2.0021 -2.0021 -1.9368 -1.9368 -1.7736 -1.7736 -1.6259 -1.6259 -1.5610 -1.5610 -1.5309 -1.5309 -1.4861 -1.4861 -1.2581 -1.2581 -1.2039 -1.2039 -1.0652 -1.0652 -0.9335 -0.9335 -0.8137 -0.8137 -0.6401 -0.6401 -0.5518 -0.5518 -0.5348 -0.5348 -0.4015 -0.4015 -0.3247 -0.3247 -0.2569 -0.2569 -0.1733 -0.1733 -0.1133 -0.1133 -0.0211 -0.0211 0.2940 0.2940 0.5320 0.5320 0.6328 0.6328 0.6531 0.6531 0.6659 0.6659 0.7672 0.7672 0.8175 0.8175 0.9890 0.9890 1.0026 1.0026 1.0516 1.0516 1.0583 1.0583 1.1554 1.1554 1.2420 1.2420 1.2664 1.2664 1.3765 1.3765 1.4693 1.4693 1.5752 1.5752 1.5927 1.5927 1.6305 1.6305 1.7111 1.7111 1.8084 1.8084 1.8442 1.8442 1.8674 1.8674 1.8819 1.8819 7.3767 7.3767 7.6231 7.6231 8.0386 8.0386 8.1850 8.1850 8.5053 8.5053 8.7282 8.7282 8.7805 8.7805 8.8570 8.8570 8.9620 8.9620 9.3790 9.3790 9.5425 9.5425 9.5732 9.5732 9.7409 9.7409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.2452 ( 9679 PWs) bands (ev): -19.1164 -19.1164 -18.9271 -18.9271 -18.6720 -18.6720 -18.6298 -18.6298 -18.5517 -18.5517 -18.4668 -18.4668 -18.4048 -18.4048 -18.3962 -18.3962 -18.2041 -18.2041 -18.1902 -18.1902 -18.1724 -18.1724 -18.1215 -18.1215 -18.0595 -18.0595 -18.0301 -18.0301 -17.7758 -17.7758 -17.7712 -17.7712 -2.3228 -2.3228 -2.2789 -2.2789 -2.1784 -2.1784 -2.0594 -2.0594 -1.8880 -1.8880 -1.8098 -1.8098 -1.6574 -1.6574 -1.5922 -1.5922 -1.4676 -1.4676 -1.3840 -1.3840 -1.2315 -1.2315 -1.0641 -1.0641 -1.0250 -1.0250 -0.9496 -0.9496 -0.8604 -0.8604 -0.7475 -0.7475 -0.6371 -0.6371 -0.4701 -0.4701 -0.3896 -0.3896 -0.2575 -0.2575 -0.2001 -0.2001 -0.1349 -0.1349 0.0764 0.0764 0.1612 0.1612 0.2784 0.2784 0.3996 0.3996 0.4737 0.4737 0.5660 0.5660 0.6593 0.6593 0.7101 0.7101 0.8563 0.8563 0.8860 0.8860 0.9840 0.9840 1.1057 1.1057 1.1321 1.1321 1.1948 1.1948 1.2401 1.2401 1.2919 1.2919 1.3074 1.3074 1.4340 1.4340 1.4858 1.4858 1.5804 1.5804 1.6839 1.6839 1.7003 1.7003 1.7810 1.7810 1.8068 1.8068 1.8772 1.8772 1.9312 1.9312 7.4217 7.4217 7.5304 7.5304 8.0410 8.0410 8.0989 8.0989 8.5130 8.5130 8.6538 8.6538 8.8611 8.8611 8.9568 8.9568 9.0387 9.0387 9.2239 9.2239 9.4009 9.4009 9.5144 9.5144 9.7902 9.7902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2538-0.0727 ( 9658 PWs) bands (ev): -19.1322 -19.1322 -18.8169 -18.8169 -18.7309 -18.7309 -18.6650 -18.6650 -18.5735 -18.5735 -18.4610 -18.4610 -18.3959 -18.3959 -18.3847 -18.3847 -18.2317 -18.2317 -18.1899 -18.1899 -18.1660 -18.1660 -18.1421 -18.1421 -18.0463 -18.0463 -18.0120 -18.0120 -17.7730 -17.7730 -17.7698 -17.7698 -2.4129 -2.4129 -2.2862 -2.2862 -2.0581 -2.0581 -1.9064 -1.9064 -1.7892 -1.7892 -1.7335 -1.7335 -1.6766 -1.6766 -1.6128 -1.6128 -1.4925 -1.4925 -1.2954 -1.2954 -1.2081 -1.2081 -1.1666 -1.1666 -1.1239 -1.1239 -0.8754 -0.8754 -0.7417 -0.7417 -0.6946 -0.6946 -0.6278 -0.6278 -0.4202 -0.4202 -0.3432 -0.3432 -0.2810 -0.2810 -0.2264 -0.2264 -0.1329 -0.1329 -0.0434 -0.0434 0.0743 0.0743 0.2635 0.2635 0.3643 0.3643 0.4053 0.4053 0.4960 0.4960 0.5978 0.5978 0.7177 0.7177 0.7539 0.7539 0.9459 0.9459 1.0132 1.0132 1.0394 1.0394 1.0635 1.0635 1.1069 1.1069 1.2059 1.2059 1.2706 1.2706 1.3446 1.3446 1.4433 1.4433 1.5462 1.5462 1.5892 1.5892 1.6392 1.6392 1.6595 1.6595 1.7657 1.7657 1.7910 1.7910 1.8719 1.8719 1.9098 1.9098 7.5120 7.5120 7.7333 7.7333 8.0124 8.0124 8.1293 8.1293 8.5602 8.5602 8.7037 8.7037 8.7476 8.7476 8.8822 8.8822 9.1364 9.1364 9.2496 9.2496 9.3582 9.3582 9.6019 9.6019 9.7989 9.7989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2538 0.1725 ( 9684 PWs) bands (ev): -19.0920 -19.0920 -18.8618 -18.8618 -18.7045 -18.7045 -18.6852 -18.6852 -18.5583 -18.5583 -18.4695 -18.4695 -18.3957 -18.3957 -18.3808 -18.3808 -18.2469 -18.2469 -18.2005 -18.2005 -18.1744 -18.1744 -18.1263 -18.1263 -18.0416 -18.0416 -18.0127 -18.0127 -17.7756 -17.7756 -17.7688 -17.7688 -2.4010 -2.4010 -2.2657 -2.2657 -2.0921 -2.0921 -1.9742 -1.9742 -1.8446 -1.8446 -1.7681 -1.7681 -1.6210 -1.6210 -1.5255 -1.5255 -1.4524 -1.4524 -1.3220 -1.3220 -1.3056 -1.3056 -0.9987 -0.9987 -0.9645 -0.9645 -0.8988 -0.8988 -0.7709 -0.7709 -0.6573 -0.6573 -0.6126 -0.6126 -0.5250 -0.5250 -0.4169 -0.4169 -0.3237 -0.3237 -0.1566 -0.1566 -0.1395 -0.1395 -0.0437 -0.0437 0.0594 0.0594 0.2498 0.2498 0.2995 0.2995 0.4142 0.4142 0.5047 0.5047 0.6012 0.6012 0.7142 0.7142 0.7984 0.7984 0.8683 0.8683 0.9358 0.9358 1.0515 1.0515 1.1139 1.1139 1.1327 1.1327 1.2033 1.2033 1.2896 1.2896 1.4114 1.4114 1.4591 1.4591 1.5638 1.5638 1.6061 1.6061 1.6381 1.6381 1.7166 1.7166 1.7299 1.7299 1.7715 1.7715 1.8140 1.8140 1.8811 1.8811 7.5130 7.5130 7.7083 7.7083 7.8940 7.8940 8.1466 8.1466 8.4732 8.4732 8.6773 8.6773 8.7394 8.7394 8.7939 8.7939 9.1734 9.1734 9.2972 9.2972 9.4801 9.4801 9.6620 9.6620 9.7505 9.7505 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2538-0.3179 ( 9680 PWs) bands (ev): -19.0319 -19.0319 -18.9310 -18.9310 -18.7445 -18.7445 -18.6463 -18.6463 -18.5476 -18.5476 -18.5075 -18.5075 -18.3982 -18.3982 -18.3839 -18.3839 -18.2234 -18.2234 -18.1628 -18.1628 -18.1521 -18.1521 -18.1380 -18.1380 -18.0486 -18.0486 -18.0337 -18.0337 -17.7743 -17.7743 -17.7704 -17.7704 -2.4565 -2.4565 -2.3041 -2.3041 -2.0455 -2.0455 -1.9507 -1.9507 -1.8574 -1.8574 -1.7908 -1.7908 -1.6487 -1.6487 -1.5735 -1.5735 -1.4090 -1.4090 -1.2583 -1.2583 -1.2113 -1.2113 -1.0561 -1.0561 -0.9491 -0.9491 -0.9097 -0.9097 -0.8048 -0.8048 -0.7390 -0.7390 -0.5945 -0.5945 -0.5182 -0.5182 -0.3976 -0.3976 -0.2745 -0.2745 -0.1484 -0.1484 -0.0881 -0.0881 -0.0356 -0.0356 0.2033 0.2033 0.3275 0.3275 0.3563 0.3563 0.3895 0.3895 0.4255 0.4255 0.5119 0.5119 0.6204 0.6204 0.8227 0.8227 0.8906 0.8906 0.9545 0.9545 1.0550 1.0550 1.0670 1.0670 1.1532 1.1532 1.1671 1.1671 1.3285 1.3285 1.3882 1.3882 1.4234 1.4234 1.5094 1.5094 1.5527 1.5527 1.6092 1.6092 1.6497 1.6497 1.7660 1.7660 1.8105 1.8105 1.8665 1.8665 1.8972 1.8972 7.5707 7.5707 7.6124 7.6124 7.9490 7.9490 8.1403 8.1403 8.5647 8.5647 8.6734 8.6734 8.8470 8.8470 8.9985 8.9985 9.0336 9.0336 9.1009 9.1009 9.2190 9.2190 9.5813 9.5813 9.9323 9.9323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5077 0.1454 ( 9658 PWs) bands (ev): -19.0292 -19.0292 -18.8612 -18.8612 -18.7475 -18.7475 -18.7368 -18.7368 -18.5385 -18.5385 -18.4630 -18.4630 -18.4348 -18.4348 -18.4037 -18.4037 -18.1984 -18.1984 -18.1792 -18.1792 -18.1641 -18.1641 -18.1382 -18.1382 -18.0374 -18.0374 -18.0215 -18.0215 -17.7716 -17.7716 -17.7699 -17.7699 -2.3541 -2.3541 -2.3220 -2.3220 -2.1950 -2.1950 -1.9820 -1.9820 -1.7744 -1.7744 -1.6749 -1.6749 -1.5934 -1.5934 -1.4508 -1.4508 -1.3706 -1.3706 -1.3170 -1.3170 -1.1920 -1.1920 -0.9805 -0.9805 -0.9655 -0.9655 -0.8678 -0.8678 -0.6711 -0.6711 -0.6590 -0.6590 -0.5680 -0.5680 -0.4660 -0.4660 -0.3432 -0.3432 -0.2714 -0.2714 -0.2003 -0.2003 -0.1722 -0.1722 -0.0028 -0.0028 0.0217 0.0217 0.1542 0.1542 0.2054 0.2054 0.3731 0.3731 0.4703 0.4703 0.5160 0.5160 0.5378 0.5378 0.7464 0.7464 0.7836 0.7836 0.9517 0.9517 1.0078 1.0078 1.0306 1.0306 1.0539 1.0539 1.2416 1.2416 1.3185 1.3185 1.3385 1.3385 1.4681 1.4681 1.4957 1.4957 1.5912 1.5912 1.6206 1.6206 1.6910 1.6910 1.7115 1.7115 1.7668 1.7668 1.8602 1.8602 1.8948 1.8948 7.6676 7.6676 7.8535 7.8535 7.9963 7.9963 8.0589 8.0589 8.5556 8.5556 8.6497 8.6497 8.8784 8.8784 9.0170 9.0170 9.0866 9.0866 9.1917 9.1917 9.2192 9.2192 9.3875 9.3875 9.9535 9.9536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5077 0.3906 ( 9675 PWs) bands (ev): -18.9801 -18.9801 -18.8680 -18.8680 -18.7995 -18.7995 -18.7248 -18.7248 -18.5176 -18.5176 -18.4815 -18.4815 -18.4211 -18.4211 -18.3988 -18.3988 -18.2191 -18.2191 -18.1962 -18.1962 -18.1583 -18.1583 -18.1478 -18.1478 -18.0264 -18.0264 -18.0169 -18.0169 -17.7720 -17.7720 -17.7708 -17.7708 -2.3173 -2.3173 -2.2438 -2.2438 -2.2267 -2.2267 -2.0146 -2.0146 -1.7919 -1.7919 -1.7324 -1.7324 -1.5816 -1.5816 -1.5202 -1.5202 -1.3458 -1.3458 -1.2746 -1.2746 -1.2347 -1.2347 -1.0224 -1.0224 -0.8817 -0.8817 -0.8378 -0.8378 -0.6760 -0.6760 -0.6260 -0.6260 -0.5097 -0.5097 -0.4236 -0.4236 -0.3652 -0.3652 -0.2401 -0.2401 -0.1853 -0.1853 -0.1033 -0.1033 -0.0683 -0.0683 0.0179 0.0179 0.1440 0.1440 0.1835 0.1835 0.2056 0.2056 0.3821 0.3821 0.5229 0.5229 0.5728 0.5728 0.7583 0.7583 0.7934 0.7934 0.9521 0.9521 1.0006 1.0006 1.0427 1.0427 1.0655 1.0655 1.3060 1.3060 1.3525 1.3525 1.4300 1.4300 1.4653 1.4653 1.5352 1.5352 1.5782 1.5782 1.5957 1.5957 1.6451 1.6451 1.7119 1.7119 1.7798 1.7798 1.8110 1.8110 1.8462 1.8462 7.6885 7.6885 7.7853 7.7853 7.9713 7.9713 8.0149 8.0149 8.5649 8.5649 8.6522 8.6522 8.7167 8.7167 8.8790 8.8790 9.0287 9.0287 9.1085 9.1085 9.5318 9.5318 9.7069 9.7069 9.9535 9.9538 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 ( 9692 PWs) bands (ev): -18.9647 -18.9647 -18.9647 -18.9647 -18.7045 -18.7045 -18.7045 -18.7045 -18.5011 -18.5011 -18.5011 -18.5011 -18.4238 -18.4238 -18.4238 -18.4238 -18.2185 -18.2185 -18.2185 -18.2185 -18.1279 -18.1279 -18.1279 -18.1279 -18.0418 -18.0418 -18.0418 -18.0418 -17.7668 -17.7668 -17.7668 -17.7668 -2.1479 -2.1479 -2.1479 -2.1479 -1.9258 -1.9258 -1.9258 -1.9258 -1.6942 -1.6942 -1.6942 -1.6942 -1.5464 -1.5464 -1.5464 -1.5464 -1.4726 -1.4726 -1.4726 -1.4726 -1.1670 -1.1670 -1.1670 -1.1670 -0.9459 -0.9459 -0.9459 -0.9459 -0.9090 -0.9090 -0.9090 -0.9090 -0.7809 -0.7809 -0.7809 -0.7809 -0.6585 -0.6585 -0.6585 -0.6585 -0.2424 -0.2424 -0.2424 -0.2424 -0.1133 -0.1133 -0.1133 -0.1133 0.3024 0.3024 0.3024 0.3024 0.7378 0.7378 0.7378 0.7378 0.8784 0.8784 0.8784 0.8784 0.9187 0.9187 0.9187 0.9187 0.9742 0.9742 0.9742 0.9742 1.1064 1.1064 1.1064 1.1064 1.2456 1.2456 1.2456 1.2456 1.4390 1.4390 1.4390 1.4390 1.5214 1.5214 1.5214 1.5214 1.6477 1.6477 1.6477 1.6477 1.8117 1.8117 1.8117 1.8117 1.8608 1.8608 1.8608 1.8608 7.7409 7.7409 7.7409 7.7409 7.8909 7.8909 7.8909 7.8909 8.8183 8.8183 8.8183 8.8183 9.0661 9.0661 9.0661 9.0661 9.1673 9.1673 9.1673 9.1673 9.6136 9.6136 9.6136 9.6136 9.7069 9.7069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.2452 ( 9676 PWs) bands (ev): -18.9131 -18.9131 -18.9117 -18.9117 -18.7534 -18.7534 -18.7521 -18.7521 -18.4974 -18.4974 -18.4942 -18.4942 -18.4671 -18.4671 -18.4644 -18.4644 -18.1745 -18.1745 -18.1733 -18.1733 -18.1359 -18.1359 -18.1329 -18.1329 -18.0480 -18.0480 -18.0463 -18.0463 -17.7690 -17.7690 -17.7683 -17.7683 -2.0751 -2.0751 -2.0747 -2.0747 -1.9378 -1.9378 -1.9369 -1.9369 -1.7910 -1.7910 -1.7859 -1.7859 -1.6431 -1.6431 -1.6385 -1.6385 -1.4676 -1.4676 -1.4638 -1.4638 -1.2818 -1.2818 -1.2713 -1.2713 -0.9982 -0.9982 -0.9948 -0.9948 -0.7472 -0.7472 -0.7458 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1.3293 1.3293 1.4331 1.4331 1.4351 1.4351 1.5325 1.5325 1.5397 1.5397 1.6748 1.6748 1.6755 1.6755 1.7171 1.7171 1.7307 1.7307 1.8646 1.8646 1.8736 1.8736 7.7253 7.7253 7.7421 7.7421 7.9717 7.9717 7.9830 7.9830 8.6364 8.6364 8.6490 8.6490 8.7343 8.7343 8.7945 8.7945 9.1386 9.1386 9.1404 9.1404 9.6136 9.6136 9.6399 9.6399 9.9268 9.9270 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 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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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5077 0.1454 ( 9676 PWs) bands (ev): -18.9545 -18.9545 -18.9545 -18.9545 -18.7750 -18.7750 -18.7750 -18.7750 -18.4269 -18.4269 -18.4269 -18.4269 -18.3985 -18.3985 -18.3985 -18.3985 -18.2333 -18.2333 -18.2333 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10.2874 10.2874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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1.3626 1.3626 1.3655 1.3655 1.4272 1.4272 1.4368 1.4368 1.5261 1.5261 1.5327 1.5327 1.6146 1.6146 1.6260 1.6260 1.7393 1.7393 1.7437 1.7437 1.8427 1.8427 1.8481 1.8481 7.7355 7.7355 7.7546 7.7546 8.0803 8.0803 8.0938 8.0938 8.5814 8.5814 8.5874 8.5874 8.7401 8.7401 8.7526 8.7526 8.8061 8.8061 8.8669 8.8669 9.6384 9.6384 9.6579 9.6579 10.1109 10.1121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.9075 ev ! total energy = -820.71544345 Ry Harris-Foulkes estimate = -820.71544346 Ry estimated scf accuracy < 9.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -375.86733174 Ry hartree contribution = 271.40077169 Ry xc contribution = -179.96932740 Ry ewald contribution = -536.27955600 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file ZrF4.save init_run : 4.09s CPU 4.26s WALL ( 1 calls) electrons : 131.70s CPU 133.22s WALL ( 1 calls) Called by init_run: wfcinit : 3.89s CPU 4.01s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 117.89s CPU 119.13s WALL ( 11 calls) sum_band : 13.44s CPU 13.68s WALL ( 11 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.08s WALL ( 12 calls) newd : 0.16s CPU 0.17s WALL ( 12 calls) mix_rho : 0.07s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.17s WALL ( 483 calls) cegterg : 115.26s CPU 116.43s WALL ( 231 calls) Called by sum_band: sum_band:bec : 0.50s CPU 0.50s WALL ( 231 calls) addusdens : 0.08s CPU 0.08s WALL ( 11 calls) Called by *egterg: h_psi : 65.80s CPU 66.92s WALL ( 880 calls) s_psi : 4.90s CPU 4.92s WALL ( 880 calls) g_psi : 0.06s CPU 0.10s WALL ( 628 calls) cdiaghg : 33.75s CPU 33.81s WALL ( 859 calls) cegterg:over : 5.99s CPU 5.98s WALL ( 628 calls) cegterg:upda : 3.44s CPU 3.40s WALL ( 628 calls) cegterg:last : 1.48s CPU 1.52s WALL ( 231 calls) cdiaghg:chol : 1.52s CPU 1.49s WALL ( 859 calls) cdiaghg:inve : 1.14s CPU 1.16s WALL ( 859 calls) cdiaghg:para : 2.46s CPU 2.49s WALL ( 1718 calls) Called by h_psi: h_psi:vloc : 54.23s CPU 55.32s WALL ( 880 calls) h_psi:vnl : 11.39s CPU 11.41s WALL ( 880 calls) add_vuspsi : 4.85s CPU 4.84s WALL ( 880 calls) General routines calbec : 8.70s CPU 8.75s WALL ( 1111 calls) fft : 0.22s CPU 0.23s WALL ( 356 calls) ffts : 0.02s CPU 0.02s WALL ( 92 calls) fftw : 61.29s CPU 62.52s WALL ( 453080 calls) interpolate : 0.08s CPU 0.08s WALL ( 92 calls) Parallel routines fft_scatter : 44.74s CPU 45.62s WALL ( 453528 calls) PWSCF : 2m23.86s CPU 2m31.51s WALL This run was terminated on: 17:18:25 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=