Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 23:17: 1 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 30 8 1458 889 132 Max 43 31 9 1465 909 139 Sum 3077 2225 633 105255 64603 9743 bravais-lattice index = 14 lattice parameter (alat) = 12.0546 a.u. unit-cell volume = 1436.1619 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 126.00 number of Kohn-Sham states= 152 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 12.054562 celldm(2)= 1.000000 celldm(3)= 0.819878 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.819878 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.219694 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) Ni 10.00 58.69340 Ni( 1.00) P 5.00 30.97380 P( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4099389 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4099389 ) 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 ) ( 0.4099389 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4099389 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4099389 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4099389 ) 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 ) ( 0.4099389 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4099389 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2439388), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4878776), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2439388), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4878776), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2439388), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4878776), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2439388), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4878776), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2439388), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4878776), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2439388), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4878776), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 105255 G-vectors FFT dimensions: ( 64, 64, 54) Smooth grid: 64603 G-vectors FFT dimensions: ( 54, 54, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 234, 152) NL pseudopotentials 0.73 Mb ( 117, 408) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1465) G-vector shells 0.01 Mb ( 709) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.17 Mb ( 234, 608) Each subspace H/S matrix 0.16 Mb ( 101, 101) Each matrix 1.89 Mb ( 408, 2, 152) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 125.98468, renormalised to 126.00000 Starting wfc are 212 randomized atomic wfcs total cpu time spent up to now is 12.1 secs per-process dynamical memory: 59.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 23.5 secs total energy = -1229.50173794 Ry Harris-Foulkes estimate = -1231.37733725 Ry estimated scf accuracy < 2.19367140 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-03, avg # of iterations = 7.3 total cpu time spent up to now is 46.5 secs total energy = -1224.67087296 Ry Harris-Foulkes estimate = -1245.46194005 Ry estimated scf accuracy < 153.17335862 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-03, avg # of iterations = 5.3 total cpu time spent up to now is 67.1 secs total energy = -1231.07991490 Ry Harris-Foulkes estimate = -1231.15215074 Ry estimated scf accuracy < 0.31990569 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-04, avg # of iterations = 2.7 total cpu time spent up to now is 78.9 secs total energy = -1231.08755716 Ry Harris-Foulkes estimate = -1231.13516813 Ry estimated scf accuracy < 0.23014419 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 2.0 total cpu time spent up to now is 89.3 secs total energy = -1231.10928849 Ry Harris-Foulkes estimate = -1231.11215409 Ry estimated scf accuracy < 0.00721032 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-06, avg # of iterations = 5.8 total cpu time spent up to now is 107.2 secs total energy = -1231.11135584 Ry Harris-Foulkes estimate = -1231.11203323 Ry estimated scf accuracy < 0.00158155 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 3.8 total cpu time spent up to now is 120.1 secs total energy = -1231.11161541 Ry Harris-Foulkes estimate = -1231.11168557 Ry estimated scf accuracy < 0.00028881 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-07, avg # of iterations = 2.1 total cpu time spent up to now is 130.6 secs total energy = -1231.11164566 Ry Harris-Foulkes estimate = -1231.11165357 Ry estimated scf accuracy < 0.00001971 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-08, avg # of iterations = 3.4 total cpu time spent up to now is 143.3 secs total energy = -1231.11165085 Ry Harris-Foulkes estimate = -1231.11165088 Ry estimated scf accuracy < 0.00000014 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 5.0 total cpu time spent up to now is 162.1 secs total energy = -1231.11165096 Ry Harris-Foulkes estimate = -1231.11165097 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-11, avg # of iterations = 2.9 total cpu time spent up to now is 174.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8061 PWs) bands (ev): -46.2502 -46.2502 -46.2119 -46.2119 -46.2028 -46.2028 -46.2028 -46.2028 -46.2001 -46.2001 -46.1965 -46.1965 -46.1701 -46.1701 -46.1701 -46.1701 -20.6345 -20.6345 -20.6330 -20.6330 -20.5701 -20.5701 -20.5569 -20.5569 -20.5449 -20.5449 -20.5440 -20.5440 -20.5380 -20.5380 -20.3891 -20.3891 -13.1435 -13.1435 -13.1379 -13.1379 -13.0965 -13.0965 -13.0209 -13.0209 -13.0198 -13.0198 -12.9693 -12.9693 -12.9607 -12.9607 -12.9214 -12.9214 -12.8914 -12.8914 -12.8901 -12.8901 -12.8422 -12.8422 -12.6629 -12.6629 -12.6356 -12.6356 -12.6283 -12.6283 -12.4991 -12.4991 -12.4402 -12.4402 2.1442 2.1442 5.6743 5.6743 8.1253 8.1253 8.7703 8.7703 9.2495 9.2495 9.3989 9.3989 11.4149 11.4149 11.6046 11.6046 11.6260 11.6260 11.9013 11.9013 11.9871 11.9871 12.0274 12.0274 12.1498 12.1498 12.4571 12.4571 12.7111 12.7111 12.7286 12.7286 12.7720 12.7720 12.9223 12.9223 12.9828 12.9828 13.3330 13.3330 13.6060 13.6060 13.6311 13.6311 13.7467 13.7467 13.8341 13.8341 14.0049 14.0049 14.0097 14.0097 14.4858 14.4858 14.6194 14.6194 14.8864 14.8864 14.8915 14.8915 15.3864 15.3864 15.4079 15.4079 15.4877 15.4877 15.6413 15.6413 15.7315 15.7315 15.7463 15.7463 16.7996 16.7996 17.0028 17.0028 17.0275 17.0275 17.3850 17.3850 17.4253 17.4253 17.6328 17.6329 17.7103 17.7103 17.8085 17.8085 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2439 ( 8062 PWs) bands (ev): -46.2451 -46.2451 -46.2107 -46.2107 -46.2017 -46.2017 -46.2012 -46.2012 -46.1997 -46.1997 -46.1997 -46.1997 -46.1732 -46.1732 -46.1732 -46.1732 -20.6258 -20.6258 -20.6242 -20.6242 -20.5568 -20.5568 -20.5547 -20.5547 -20.5518 -20.5518 -20.5477 -20.5477 -20.5453 -20.5453 -20.4058 -20.4058 -13.1383 -13.1383 -13.1190 -13.1190 -13.0966 -13.0966 -13.0748 -13.0748 -13.0278 -13.0278 -12.9953 -12.9953 -12.9360 -12.9360 -12.9034 -12.9034 -12.8699 -12.8699 -12.8540 -12.8540 -12.8158 -12.8158 -12.6726 -12.6726 -12.6504 -12.6504 -12.6023 -12.6023 -12.5062 -12.5062 -12.4978 -12.4978 2.3414 2.3414 4.9241 4.9241 9.0267 9.0267 9.0953 9.0953 9.3920 9.3920 9.5191 9.5191 11.1612 11.1612 11.1657 11.1657 11.6543 11.6543 11.8737 11.8737 11.9293 11.9293 12.1446 12.1446 12.1947 12.1947 12.2670 12.2670 12.6243 12.6243 12.7008 12.7008 12.7472 12.7472 12.9649 12.9649 13.0171 13.0171 13.3434 13.3434 13.5724 13.5724 13.7288 13.7288 13.7518 13.7518 13.7972 13.7972 14.0696 14.0696 14.1649 14.1649 14.2171 14.2171 14.6875 14.6875 14.7899 14.7899 14.9271 14.9271 15.1642 15.1642 15.1723 15.1723 15.7662 15.7662 15.9754 15.9754 16.0642 16.0642 16.1476 16.1476 16.4075 16.4075 16.8231 16.8231 16.9655 16.9655 16.9846 16.9846 17.1273 17.1273 17.2860 17.2860 17.5617 17.5617 18.0743 18.0743 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 0.6532 0.6532 0.5095 0.5095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4879 ( 8062 PWs) bands (ev): -46.2317 -46.2317 -46.2152 -46.2152 -46.2078 -46.2078 -46.2041 -46.2041 -46.1915 -46.1915 -46.1915 -46.1915 -46.1814 -46.1814 -46.1814 -46.1814 -20.6035 -20.6035 -20.6014 -20.6014 -20.5758 -20.5758 -20.5721 -20.5721 -20.5538 -20.5538 -20.5500 -20.5500 -20.5070 -20.5070 -20.4510 -20.4510 -13.1455 -13.1455 -13.1300 -13.1300 -13.1125 -13.1125 -13.0804 -13.0804 -13.0164 -13.0164 -13.0038 -13.0038 -12.9010 -12.9010 -12.8703 -12.8703 -12.8480 -12.8480 -12.8026 -12.8026 -12.7601 -12.7601 -12.7250 -12.7250 -12.6532 -12.6532 -12.6199 -12.6199 -12.5636 -12.5636 -12.5281 -12.5281 2.9144 2.9144 3.8127 3.8127 9.7135 9.7135 9.8066 9.8066 9.8861 9.8861 10.2901 10.2901 10.4404 10.4404 10.4753 10.4753 11.7971 11.7971 11.8221 11.8221 11.9369 11.9369 12.2394 12.2394 12.4272 12.4272 12.4516 12.4516 12.5375 12.5375 12.5779 12.5779 12.7649 12.7649 12.7744 12.7744 12.7966 12.7966 13.1993 13.1993 13.5257 13.5257 13.6154 13.6154 13.6783 13.6783 13.7943 13.7943 13.9496 13.9496 14.1792 14.1792 14.2996 14.2996 14.4830 14.4830 14.7612 14.7612 14.7725 14.7725 15.1427 15.1427 15.1786 15.1786 15.6053 15.6053 15.6397 15.6397 16.0446 16.0446 16.4890 16.4890 16.7500 16.7500 16.7812 16.7812 16.8975 16.8975 16.9629 16.9629 17.0917 17.0917 17.1110 17.1110 17.1556 17.1556 17.7240 17.7240 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 0.9020 0.9020 0.3967 0.3967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8063 PWs) bands (ev): -46.2459 -46.2459 -46.2181 -46.2181 -46.2116 -46.2116 -46.2069 -46.2069 -46.1900 -46.1900 -46.1874 -46.1874 -46.1729 -46.1729 -46.1719 -46.1719 -20.6297 -20.6297 -20.6254 -20.6254 -20.5905 -20.5905 -20.5823 -20.5823 -20.5422 -20.5422 -20.5394 -20.5394 -20.4968 -20.4968 -20.4040 -20.4040 -13.1346 -13.1346 -13.1218 -13.1218 -13.1058 -13.1058 -13.0575 -13.0575 -13.0235 -13.0235 -13.0006 -13.0006 -12.9269 -12.9269 -12.9181 -12.9181 -12.8930 -12.8930 -12.8402 -12.8402 -12.8188 -12.8188 -12.6959 -12.6959 -12.6450 -12.6450 -12.5878 -12.5878 -12.5315 -12.5315 -12.4628 -12.4628 2.1857 2.1857 5.6804 5.6804 8.1748 8.1748 8.2823 8.2823 9.4354 9.4354 9.9199 9.9199 11.1498 11.1498 11.4306 11.4306 11.6256 11.6256 11.9077 11.9077 11.9721 11.9721 12.1713 12.1713 12.3198 12.3198 12.3495 12.3495 12.4088 12.4088 12.4882 12.4882 12.7361 12.7361 12.8365 12.8365 12.9730 12.9730 13.3532 13.3532 13.5410 13.5410 13.6085 13.6085 13.8805 13.8805 13.9663 13.9663 14.0509 14.0509 14.4529 14.4529 14.5037 14.5037 14.5762 14.5762 14.8245 14.8245 14.8379 14.8379 15.0360 15.0360 15.2676 15.2676 15.4340 15.4340 15.4914 15.4914 15.8028 15.8028 16.2917 16.2917 16.8504 16.8504 16.9807 16.9807 17.0122 17.0122 17.2183 17.2183 17.4341 17.4341 17.5609 17.5609 17.9259 17.9259 18.2107 18.2107 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2439 ( 8062 PWs) bands (ev): -46.2411 -46.2411 -46.2155 -46.2155 -46.2106 -46.2106 -46.2067 -46.2067 -46.1922 -46.1922 -46.1880 -46.1880 -46.1759 -46.1759 -46.1747 -46.1747 -20.6222 -20.6222 -20.6168 -20.6168 -20.5893 -20.5893 -20.5716 -20.5716 -20.5439 -20.5439 -20.5416 -20.5416 -20.5063 -20.5063 -20.4201 -20.4201 -13.1357 -13.1357 -13.1106 -13.1106 -13.1015 -13.1015 -13.0768 -13.0768 -13.0375 -13.0375 -13.0128 -13.0128 -12.9187 -12.9187 -12.8873 -12.8873 -12.8583 -12.8583 -12.8372 -12.8372 -12.8030 -12.8030 -12.7000 -12.7000 -12.6432 -12.6432 -12.5884 -12.5884 -12.5551 -12.5551 -12.4977 -12.4977 2.3766 2.3766 4.9273 4.9273 8.5322 8.5322 9.1786 9.1786 9.5368 9.5368 10.0899 10.0899 10.9944 10.9944 11.1755 11.1755 11.5262 11.5262 11.7694 11.7694 11.9845 11.9845 12.0319 12.0319 12.3045 12.3045 12.3481 12.3481 12.5121 12.5121 12.6265 12.6265 12.7060 12.7060 12.8107 12.8107 13.0482 13.0482 13.3057 13.3057 13.4071 13.4071 13.5139 13.5139 13.9535 13.9535 14.0313 14.0313 14.1028 14.1028 14.2336 14.2336 14.3543 14.3543 14.6642 14.6642 14.7534 14.7534 14.8195 14.8195 15.0387 15.0387 15.0768 15.0768 15.6962 15.6962 15.7955 15.7955 15.8851 15.8851 16.2113 16.2113 16.2929 16.2929 16.6378 16.6378 16.8923 16.8923 17.3554 17.3554 17.7509 17.7509 17.8111 17.8111 17.8634 17.8634 18.0773 18.0773 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 0.9999 0.9999 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4879 ( 8075 PWs) bands (ev): -46.2287 -46.2287 -46.2141 -46.2141 -46.2104 -46.2104 -46.2088 -46.2088 -46.1901 -46.1901 -46.1879 -46.1879 -46.1829 -46.1829 -46.1820 -46.1820 -20.6022 -20.6022 -20.5981 -20.5981 -20.5887 -20.5887 -20.5779 -20.5779 -20.5437 -20.5437 -20.5285 -20.5285 -20.5133 -20.5133 -20.4623 -20.4623 -13.1486 -13.1486 -13.1384 -13.1384 -13.1067 -13.1067 -13.0706 -13.0706 -13.0192 -13.0192 -12.9888 -12.9888 -12.8880 -12.8880 -12.8706 -12.8706 -12.8346 -12.8346 -12.8073 -12.8073 -12.7674 -12.7674 -12.7372 -12.7372 -12.6410 -12.6410 -12.6248 -12.6248 -12.5791 -12.5791 -12.5421 -12.5421 2.9351 2.9351 3.8202 3.8202 9.2277 9.2277 9.8362 9.8362 10.1648 10.1648 10.3217 10.3217 10.6150 10.6150 10.8427 10.8427 11.6642 11.6642 11.7874 11.7874 11.9375 11.9375 12.2784 12.2784 12.4002 12.4002 12.4551 12.4551 12.5295 12.5295 12.5559 12.5559 12.7173 12.7173 12.7819 12.7819 12.8330 12.8330 13.1199 13.1199 13.2254 13.2254 13.3302 13.3302 13.6920 13.6920 13.8236 13.8236 14.1727 14.1727 14.2034 14.2034 14.3037 14.3037 14.4007 14.4007 14.5640 14.5640 14.7030 14.7030 15.0387 15.0387 15.3170 15.3170 15.3717 15.3717 15.6693 15.6693 16.0614 16.0614 16.0963 16.0963 16.4393 16.4393 16.5179 16.5179 16.6668 16.6668 17.0339 17.0339 17.3572 17.3572 17.9299 17.9299 18.0223 18.0223 18.3254 18.3254 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 8050 PWs) bands (ev): -46.2342 -46.2342 -46.2340 -46.2340 -46.2104 -46.2104 -46.2101 -46.2101 -46.1804 -46.1804 -46.1804 -46.1804 -46.1776 -46.1776 -46.1775 -46.1775 -20.6164 -20.6164 -20.6162 -20.6162 -20.6056 -20.6056 -20.6048 -20.6048 -20.5392 -20.5392 -20.5391 -20.5391 -20.4447 -20.4447 -20.4436 -20.4436 -13.1205 -13.1205 -13.1100 -13.1100 -13.0946 -13.0946 -13.0928 -13.0928 -13.0304 -13.0304 -13.0294 -13.0294 -12.9292 -12.9292 -12.9247 -12.9247 -12.8303 -12.8303 -12.8189 -12.8189 -12.7696 -12.7696 -12.7586 -12.7586 -12.6177 -12.6177 -12.6064 -12.6064 -12.5213 -12.5213 -12.5129 -12.5129 2.2283 2.2283 5.6865 5.6865 8.0083 8.0083 8.2268 8.2268 9.5793 9.5793 10.5600 10.5600 10.6011 10.6011 11.3103 11.3103 11.6418 11.6418 11.8072 11.8072 12.0645 12.0645 12.1251 12.1251 12.2369 12.2369 12.3443 12.3443 12.3996 12.3996 12.4913 12.4913 12.6425 12.6425 12.7617 12.7617 12.9122 12.9122 13.4225 13.4225 13.4715 13.4715 13.5427 13.5427 13.5994 13.5994 14.1774 14.1774 14.3114 14.3114 14.3645 14.3645 14.6109 14.6109 14.7343 14.7343 14.7998 14.7998 14.8999 14.8999 15.1313 15.1313 15.2652 15.2652 15.3358 15.3358 15.4960 15.4960 15.8831 15.8831 16.0955 16.0955 16.7646 16.7646 16.9287 16.9287 17.0120 17.0120 17.1302 17.1302 17.5275 17.5275 17.7687 17.7687 17.8833 17.8833 18.1151 18.1151 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 0.9550 0.9550 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2439 ( 8078 PWs) bands (ev): -46.2303 -46.2303 -46.2301 -46.2301 -46.2097 -46.2097 -46.2095 -46.2095 -46.1831 -46.1831 -46.1831 -46.1831 -46.1795 -46.1795 -46.1795 -46.1795 -20.6119 -20.6119 -20.6112 -20.6112 -20.5970 -20.5970 -20.5954 -20.5954 -20.5410 -20.5410 -20.5402 -20.5402 -20.4586 -20.4586 -20.4568 -20.4568 -13.1349 -13.1349 -13.1156 -13.1156 -13.0770 -13.0770 -13.0716 -13.0716 -13.0528 -13.0528 -13.0467 -13.0467 -12.9014 -12.9014 -12.8738 -12.8738 -12.8432 -12.8432 -12.8223 -12.8223 -12.7554 -12.7554 -12.7457 -12.7457 -12.6372 -12.6372 -12.6197 -12.6197 -12.5482 -12.5482 -12.5228 -12.5228 2.4125 2.4125 4.9304 4.9304 8.2785 8.2785 9.2727 9.2727 9.6321 9.6321 10.5683 10.5683 10.8374 10.8374 11.1984 11.1984 11.3243 11.3243 11.6872 11.6872 11.8467 11.8467 12.1484 12.1484 12.2461 12.2461 12.3842 12.3842 12.3913 12.3913 12.4740 12.4740 12.7186 12.7186 12.8228 12.8228 13.0670 13.0670 13.2830 13.2830 13.4004 13.4004 13.4091 13.4091 13.7872 13.7872 14.1765 14.1765 14.2306 14.2306 14.3227 14.3227 14.4057 14.4057 14.5880 14.5880 14.6951 14.6951 14.7609 14.7609 15.1479 15.1479 15.2705 15.2705 15.2928 15.2928 15.7936 15.7936 16.0242 16.0242 16.0487 16.0487 16.1645 16.1645 16.6383 16.6383 16.8897 16.8897 17.4593 17.4593 17.7099 17.7099 17.8488 17.8488 17.9765 17.9765 18.1790 18.1790 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 0.8619 0.8619 0.0008 0.0008 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.4879 ( 8090 PWs) bands (ev): -46.2206 -46.2206 -46.2205 -46.2205 -46.2115 -46.2115 -46.2115 -46.2115 -46.1865 -46.1865 -46.1865 -46.1865 -46.1840 -46.1840 -46.1839 -46.1839 -20.5997 -20.5997 -20.5983 -20.5983 -20.5890 -20.5890 -20.5871 -20.5871 -20.5296 -20.5296 -20.5277 -20.5277 -20.4930 -20.4930 -20.4906 -20.4906 -13.1455 -13.1455 -13.1362 -13.1362 -13.1070 -13.1070 -13.0974 -13.0974 -12.9859 -12.9859 -12.9621 -12.9621 -12.8997 -12.8997 -12.8643 -12.8643 -12.8339 -12.8339 -12.8037 -12.8037 -12.7698 -12.7698 -12.7511 -12.7511 -12.6399 -12.6399 -12.6170 -12.6170 -12.5913 -12.5913 -12.5636 -12.5636 2.9560 2.9560 3.8275 3.8275 9.0432 9.0432 9.8199 9.8199 10.1966 10.1966 10.2518 10.2518 11.1512 11.1512 11.3018 11.3018 11.4178 11.4178 11.4916 11.4916 11.8702 11.8702 12.3746 12.3746 12.3875 12.3875 12.4313 12.4313 12.5158 12.5158 12.5337 12.5337 12.7743 12.7743 12.7928 12.7928 12.8639 12.8639 12.9451 12.9451 12.9944 12.9944 13.0928 13.0928 13.8714 13.8714 13.9208 13.9208 14.0789 14.0789 14.1027 14.1027 14.3060 14.3060 14.4215 14.4215 14.4879 14.4879 14.6309 14.6309 15.0121 15.0121 15.4714 15.4714 15.5932 15.5932 15.6670 15.6670 15.7348 15.7348 15.8139 15.8139 15.9079 15.9079 16.1043 16.1043 17.3168 17.3168 17.4376 17.4376 17.5447 17.5447 18.1980 18.1980 18.3910 18.3910 18.4725 18.4725 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 8043 PWs) bands (ev): -46.2425 -46.2425 -46.2242 -46.2242 -46.2107 -46.2107 -46.2029 -46.2029 -46.1964 -46.1964 -46.1789 -46.1789 -46.1789 -46.1789 -46.1701 -46.1701 -20.6335 -20.6335 -20.6114 -20.6114 -20.6108 -20.6108 -20.5733 -20.5733 -20.5408 -20.5408 -20.5401 -20.5401 -20.4829 -20.4829 -20.4165 -20.4165 -13.1248 -13.1248 -13.1168 -13.1168 -13.1026 -13.1026 -13.0830 -13.0830 -13.0065 -13.0065 -13.0041 -13.0041 -12.9349 -12.9349 -12.9092 -12.9092 -12.8659 -12.8659 -12.8339 -12.8339 -12.8199 -12.8199 -12.7112 -12.7112 -12.6560 -12.6560 -12.5752 -12.5752 -12.5551 -12.5551 -12.4680 -12.4680 2.2212 2.2212 5.6849 5.6849 8.2158 8.2158 8.3346 8.3346 9.0089 9.0089 10.3013 10.3013 11.1531 11.1531 11.4348 11.4348 11.6364 11.6364 11.8101 11.8101 11.9289 11.9289 12.0742 12.0742 12.2651 12.2651 12.3339 12.3339 12.3481 12.3481 12.5012 12.5012 12.7470 12.7470 12.8620 12.8620 12.9723 12.9723 13.3677 13.3677 13.5180 13.5180 13.5640 13.5640 13.6001 13.6001 14.0701 14.0701 14.2914 14.2914 14.3805 14.3805 14.4610 14.4610 14.5691 14.5691 14.8357 14.8357 14.9896 14.9896 15.0910 15.0910 15.2305 15.2305 15.2986 15.2986 15.4597 15.4597 15.9734 15.9734 16.3937 16.3937 16.7766 16.7766 16.7895 16.7895 17.0812 17.0812 17.2933 17.2933 17.4453 17.4453 17.5772 17.5772 17.7838 17.7838 18.2068 18.2068 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 0.9976 0.9976 0.0142 0.0142 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2439 ( 8061 PWs) bands (ev): -46.2380 -46.2380 -46.2213 -46.2213 -46.2098 -46.2098 -46.2003 -46.2003 -46.1998 -46.1998 -46.1813 -46.1813 -46.1810 -46.1810 -46.1733 -46.1733 -20.6249 -20.6249 -20.6063 -20.6063 -20.6035 -20.6035 -20.5599 -20.5599 -20.5492 -20.5492 -20.5430 -20.5430 -20.4928 -20.4928 -20.4320 -20.4320 -13.1253 -13.1253 -13.1150 -13.1150 -13.1057 -13.1057 -13.0736 -13.0736 -13.0252 -13.0252 -13.0107 -13.0107 -12.9153 -12.9153 -12.8889 -12.8889 -12.8559 -12.8559 -12.8285 -12.8285 -12.7986 -12.7986 -12.7207 -12.7207 -12.6453 -12.6453 -12.5955 -12.5955 -12.5678 -12.5678 -12.4955 -12.4955 2.4065 2.4065 4.9295 4.9295 8.5784 8.5784 9.1709 9.1709 9.2574 9.2574 10.3832 10.3832 10.9903 10.9903 11.1377 11.1377 11.6829 11.6829 11.7333 11.7333 11.9509 11.9509 11.9784 11.9784 12.2282 12.2282 12.3455 12.3455 12.3692 12.3692 12.5953 12.5953 12.7544 12.7544 12.8559 12.8559 13.0409 13.0409 13.3038 13.3038 13.3885 13.3885 13.4946 13.4946 13.6356 13.6356 14.0650 14.0650 14.1971 14.1971 14.3702 14.3702 14.4108 14.4108 14.5364 14.5364 14.6527 14.6527 14.8186 14.8186 15.0948 15.0948 15.3140 15.3140 15.3426 15.3426 15.8936 15.8936 16.0426 16.0426 16.1311 16.1311 16.1849 16.1849 16.5461 16.5461 16.9603 16.9603 17.4282 17.4282 17.7246 17.7246 17.8286 17.8286 18.0628 18.0629 18.1419 18.1419 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 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4879 ( 8072 PWs) bands (ev): -46.2263 -46.2263 -46.2156 -46.2156 -46.2104 -46.2104 -46.2093 -46.2093 -46.1916 -46.1916 -46.1854 -46.1854 -46.1848 -46.1848 -46.1815 -46.1815 -20.6020 -20.6020 -20.5963 -20.5963 -20.5921 -20.5921 -20.5732 -20.5732 -20.5403 -20.5403 -20.5257 -20.5257 -20.5134 -20.5134 -20.4716 -20.4716 -13.1473 -13.1473 -13.1302 -13.1302 -13.0941 -13.0941 -13.0570 -13.0570 -13.0220 -13.0220 -12.9964 -12.9964 -12.8980 -12.8980 -12.8569 -12.8569 -12.8345 -12.8345 -12.8198 -12.8198 -12.7731 -12.7731 -12.7463 -12.7463 -12.6348 -12.6348 -12.6236 -12.6236 -12.5860 -12.5860 -12.5474 -12.5474 2.9522 2.9522 3.8259 3.8259 9.2578 9.2578 9.6656 9.6656 10.1922 10.1922 10.2923 10.2923 10.7798 10.7798 10.9578 10.9578 11.4245 11.4245 12.0029 12.0029 12.1318 12.1318 12.2308 12.2308 12.3974 12.3974 12.4658 12.4658 12.4886 12.4886 12.5230 12.5230 12.6979 12.6979 12.7670 12.7670 12.8064 12.8064 13.0125 13.0125 13.2102 13.2102 13.4282 13.4282 13.4489 13.4489 13.4811 13.4811 14.1225 14.1225 14.2583 14.2583 14.4533 14.4533 14.5620 14.5620 14.7028 14.7028 14.7637 14.7637 14.9154 14.9154 15.2203 15.2203 15.4872 15.4872 15.7407 15.7407 15.8446 15.8446 15.9742 15.9742 16.1379 16.1379 16.3141 16.3141 16.8259 16.8259 17.1770 17.1770 17.6096 17.6096 17.9086 17.9086 18.2977 18.2977 18.3725 18.3726 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 0.0298 0.0298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8052 PWs) bands (ev): -46.2341 -46.2341 -46.2340 -46.2340 -46.2078 -46.2078 -46.2074 -46.2074 -46.1884 -46.1884 -46.1882 -46.1882 -46.1724 -46.1724 -46.1723 -46.1723 -20.6284 -20.6284 -20.6276 -20.6276 -20.5896 -20.5896 -20.5880 -20.5880 -20.5394 -20.5394 -20.5385 -20.5385 -20.4511 -20.4511 -20.4471 -20.4471 -13.1198 -13.1198 -13.1110 -13.1110 -13.1031 -13.1031 -13.0844 -13.0844 -13.0092 -13.0092 -13.0031 -13.0031 -12.9386 -12.9386 -12.9176 -12.9176 -12.8383 -12.8383 -12.8338 -12.8338 -12.7692 -12.7692 -12.7525 -12.7525 -12.6457 -12.6457 -12.6398 -12.6398 -12.5139 -12.5139 -12.4911 -12.4911 2.2573 2.2573 5.6893 5.6893 8.2265 8.2265 8.2956 8.2956 9.0372 9.0372 10.1223 10.1223 11.2825 11.2825 11.4372 11.4372 11.6504 11.6504 11.7437 11.7437 11.9253 11.9253 11.9682 11.9682 12.2777 12.2777 12.2955 12.2955 12.3564 12.3564 12.5796 12.5796 12.7606 12.7606 12.9069 12.9069 12.9795 12.9795 13.3575 13.3575 13.3788 13.3788 13.5146 13.5146 13.5760 13.5760 14.1271 14.1271 14.1904 14.1904 14.2568 14.2568 14.4603 14.4603 14.6514 14.6514 14.7130 14.7130 15.0032 15.0032 15.1996 15.1996 15.3252 15.3252 15.4306 15.4306 15.5479 15.5479 16.0797 16.0797 16.2694 16.2694 16.5217 16.5217 16.7146 16.7146 17.0481 17.0481 17.3729 17.3729 17.4415 17.4415 17.6584 17.6584 18.0165 18.0165 18.3075 18.3075 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 0.1229 0.1229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2439 ( 8068 PWs) bands (ev): -46.2303 -46.2303 -46.2302 -46.2302 -46.2069 -46.2069 -46.2066 -46.2066 -46.1902 -46.1902 -46.1900 -46.1900 -46.1753 -46.1753 -46.1751 -46.1751 -20.6207 -20.6207 -20.6199 -20.6199 -20.5815 -20.5815 -20.5797 -20.5797 -20.5435 -20.5435 -20.5426 -20.5426 -20.4639 -20.4639 -20.4600 -20.4600 -13.1251 -13.1251 -13.1204 -13.1204 -13.0918 -13.0918 -13.0589 -13.0589 -13.0294 -13.0294 -13.0189 -13.0189 -12.9053 -12.9053 -12.8906 -12.8906 -12.8503 -12.8503 -12.8226 -12.8226 -12.7684 -12.7684 -12.7533 -12.7533 -12.6510 -12.6510 -12.6413 -12.6413 -12.5358 -12.5358 -12.5081 -12.5081 2.4368 2.4368 4.9318 4.9318 8.5118 8.5118 9.2057 9.2057 9.3178 9.3178 10.2150 10.2150 11.0787 11.0787 11.2343 11.2343 11.6060 11.6060 11.6879 11.6879 11.8799 11.8799 12.0785 12.0785 12.1376 12.1376 12.3597 12.3597 12.4059 12.4059 12.6059 12.6059 12.7519 12.7519 12.8601 12.8601 13.1236 13.1236 13.2930 13.2930 13.3871 13.3871 13.4398 13.4398 13.5077 13.5077 14.0546 14.0546 14.1006 14.1006 14.2646 14.2646 14.3882 14.3882 14.4591 14.4591 14.6848 14.6848 15.0405 15.0405 15.1548 15.1548 15.2457 15.2457 15.4043 15.4043 15.8534 15.8534 16.0368 16.0368 16.1125 16.1125 16.2061 16.2061 16.4931 16.4931 16.7824 16.7824 17.4539 17.4539 17.7456 17.7456 17.8826 17.8826 18.0610 18.0610 18.2038 18.2038 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 0.9999 0.9999 0.7909 0.7909 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4879 ( 8062 PWs) bands (ev): -46.2206 -46.2206 -46.2206 -46.2206 -46.2102 -46.2102 -46.2101 -46.2101 -46.1896 -46.1896 -46.1892 -46.1892 -46.1824 -46.1824 -46.1821 -46.1821 -20.6014 -20.6014 -20.6004 -20.6004 -20.5806 -20.5806 -20.5793 -20.5793 -20.5329 -20.5329 -20.5304 -20.5304 -20.4964 -20.4964 -20.4929 -20.4929 -13.1374 -13.1374 -13.1168 -13.1168 -13.0946 -13.0946 -13.0731 -13.0731 -13.0009 -13.0009 -12.9783 -12.9783 -12.9085 -12.9085 -12.8818 -12.8818 -12.8360 -12.8360 -12.8127 -12.8127 -12.7740 -12.7740 -12.7586 -12.7586 -12.6349 -12.6349 -12.6197 -12.6197 -12.5851 -12.5851 -12.5576 -12.5576 2.9695 2.9695 3.8315 3.8315 9.2278 9.2278 9.6638 9.6638 10.2176 10.2176 10.2778 10.2778 10.7973 10.7973 11.0556 11.0556 11.2839 11.2839 12.0665 12.0665 12.1423 12.1423 12.3235 12.3235 12.3735 12.3735 12.4336 12.4336 12.4564 12.4564 12.6358 12.6358 12.7311 12.7311 12.7763 12.7763 12.7953 12.7953 13.0109 13.0109 13.0752 13.0752 13.2233 13.2233 13.4516 13.4516 13.6116 13.6116 14.0244 14.0244 14.1180 14.1180 14.4473 14.4473 14.5739 14.5739 14.7128 14.7128 14.7291 14.7291 15.1451 15.1451 15.4637 15.4637 15.4962 15.4962 15.6477 15.6477 15.7134 15.7134 15.7713 15.7713 15.9060 15.9060 16.0501 16.0501 17.1681 17.1681 17.2361 17.2361 17.4546 17.4546 18.1637 18.1637 18.2024 18.2024 18.4117 18.4117 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 0.8851 0.8851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8108 PWs) bands (ev): -46.2340 -46.2340 -46.2340 -46.2340 -46.2034 -46.2034 -46.2026 -46.2026 -46.1953 -46.1953 -46.1953 -46.1953 -46.1703 -46.1703 -46.1700 -46.1700 -20.6343 -20.6343 -20.6333 -20.6333 -20.5795 -20.5795 -20.5776 -20.5776 -20.5397 -20.5397 -20.5379 -20.5379 -20.4574 -20.4574 -20.4514 -20.4514 -13.1238 -13.1238 -13.1174 -13.1174 -13.0967 -13.0967 -13.0760 -13.0760 -12.9846 -12.9846 -12.9790 -12.9790 -12.9405 -12.9405 -12.8988 -12.8988 -12.8882 -12.8882 -12.8456 -12.8456 -12.7463 -12.7463 -12.7378 -12.7378 -12.6882 -12.6882 -12.6703 -12.6703 -12.5056 -12.5056 -12.4781 -12.4781 2.2870 2.2870 5.6921 5.6921 8.3004 8.3004 8.6427 8.6427 8.7751 8.7751 9.4990 9.4990 11.6467 11.6467 11.6567 11.6567 11.7199 11.7199 11.7227 11.7227 11.7602 11.7602 11.8224 11.8224 12.0045 12.0045 12.2670 12.2670 12.5669 12.5669 12.7505 12.7505 12.7702 12.7702 12.9193 12.9193 13.2080 13.2080 13.4220 13.4220 13.5616 13.5616 13.5659 13.5659 13.6617 13.6617 13.8008 13.8008 13.9842 13.9842 14.1147 14.1147 14.2456 14.2456 14.2572 14.2572 14.7320 14.7320 15.1751 15.1751 15.2528 15.2528 15.3388 15.3388 15.5853 15.5853 15.5941 15.5941 16.0989 16.0989 16.2351 16.2351 16.5874 16.5874 16.6401 16.6401 16.7765 16.7765 17.5382 17.5382 17.8534 17.8534 17.9400 17.9400 18.1992 18.1992 18.2922 18.2922 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 0.4584 0.4584 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2439 ( 8068 PWs) bands (ev): -46.2303 -46.2303 -46.2303 -46.2303 -46.2002 -46.2002 -46.1995 -46.1995 -46.1990 -46.1990 -46.1990 -46.1990 -46.1734 -46.1734 -46.1731 -46.1731 -20.6254 -20.6254 -20.6243 -20.6243 -20.5678 -20.5678 -20.5655 -20.5655 -20.5487 -20.5487 -20.5470 -20.5470 -20.4691 -20.4691 -20.4636 -20.4636 -13.1223 -13.1223 -13.1190 -13.1190 -13.0936 -13.0936 -13.0507 -13.0507 -12.9978 -12.9978 -12.9973 -12.9973 -12.9069 -12.9069 -12.8912 -12.8912 -12.8883 -12.8883 -12.8301 -12.8301 -12.7764 -12.7764 -12.7551 -12.7551 -12.6631 -12.6631 -12.6595 -12.6595 -12.5265 -12.5265 -12.4969 -12.4969 2.4616 2.4616 4.9332 4.9332 8.8606 8.8606 8.9831 8.9831 9.3657 9.3657 9.6783 9.6783 11.1680 11.1680 11.1965 11.1965 11.6357 11.6357 11.9050 11.9050 11.9626 11.9626 12.0045 12.0045 12.0116 12.0116 12.3038 12.3038 12.6348 12.6348 12.7366 12.7366 12.7668 12.7668 12.8671 12.8671 13.2365 13.2365 13.2952 13.2952 13.3713 13.3713 13.5452 13.5452 13.6530 13.6530 13.7389 13.7389 13.7564 13.7564 14.1077 14.1077 14.3517 14.3517 14.3861 14.3861 14.8163 14.8163 14.9692 14.9692 15.0192 15.0192 15.6261 15.6261 15.6500 15.6500 15.8208 15.8208 15.9114 15.9114 15.9185 15.9185 16.2759 16.2759 16.5132 16.5132 16.5590 16.5590 17.3660 17.3660 17.9455 17.9455 17.9993 17.9993 18.1192 18.1192 18.3185 18.3185 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4879 ( 8060 PWs) bands (ev): -46.2206 -46.2206 -46.2206 -46.2206 -46.2087 -46.2087 -46.2087 -46.2087 -46.1919 -46.1919 -46.1913 -46.1913 -46.1817 -46.1817 -46.1813 -46.1813 -20.6021 -20.6021 -20.6008 -20.6008 -20.5729 -20.5729 -20.5714 -20.5714 -20.5374 -20.5374 -20.5342 -20.5342 -20.4999 -20.4999 -20.4954 -20.4954 -13.1131 -13.1131 -13.0979 -13.0979 -13.0944 -13.0944 -13.0509 -13.0509 -12.9948 -12.9948 -12.9903 -12.9903 -12.9326 -12.9326 -12.9244 -12.9244 -12.8343 -12.8343 -12.8103 -12.8103 -12.7768 -12.7768 -12.7676 -12.7676 -12.6311 -12.6311 -12.6222 -12.6222 -12.5798 -12.5798 -12.5523 -12.5523 2.9831 2.9831 3.8355 3.8355 9.4772 9.4772 9.5743 9.5743 10.1809 10.1809 10.3491 10.3491 10.4088 10.4088 10.9050 10.9050 11.2881 11.2881 12.2456 12.2456 12.2985 12.2985 12.3302 12.3302 12.3491 12.3491 12.3984 12.3984 12.5596 12.5596 12.6486 12.6486 12.6889 12.6889 12.7659 12.7659 12.7809 12.7809 13.1267 13.1267 13.1782 13.1782 13.3764 13.3764 13.4075 13.4075 13.4572 13.4572 13.8132 13.8132 13.9244 13.9244 14.5900 14.5900 14.6588 14.6588 14.9361 14.9361 14.9551 14.9551 15.0696 15.0696 15.2200 15.2200 15.4909 15.4909 15.5577 15.5577 15.7321 15.7321 15.8630 15.8630 16.0243 16.0243 16.0981 16.0981 16.6177 16.6177 16.8365 16.8365 17.3189 17.3189 18.3459 18.3459 18.3849 18.3849 18.4684 18.4684 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 0.9995 0.9995 0.0303 0.0303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 15.1729 ev ! total energy = -1231.11165097 Ry Harris-Foulkes estimate = -1231.11165097 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -177.33921447 Ry hartree contribution = 164.75728141 Ry xc contribution = -425.33233145 Ry ewald contribution = -793.19693439 Ry smearing contrib. (-TS) = -0.00045207 Ry convergence has been achieved in 11 iterations Writing output data file Hf4NiP.save init_run : 5.12s CPU 5.25s WALL ( 1 calls) electrons : 160.71s CPU 162.06s WALL ( 1 calls) Called by init_run: wfcinit : 4.68s CPU 4.75s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 141.72s CPU 142.80s WALL ( 11 calls) sum_band : 17.13s CPU 17.36s WALL ( 11 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.06s WALL ( 12 calls) newd : 1.85s CPU 1.87s WALL ( 12 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.15s WALL ( 414 calls) cegterg : 138.88s CPU 139.85s WALL ( 198 calls) Called by sum_band: sum_band:bec : 2.97s CPU 2.94s WALL ( 198 calls) addusdens : 0.66s CPU 0.67s WALL ( 11 calls) Called by *egterg: h_psi : 75.32s CPU 76.26s WALL ( 992 calls) s_psi : 10.52s CPU 10.49s WALL ( 992 calls) g_psi : 0.06s CPU 0.07s WALL ( 776 calls) cdiaghg : 45.36s CPU 45.52s WALL ( 974 calls) cegterg:over : 5.24s CPU 5.26s WALL ( 776 calls) cegterg:upda : 3.16s CPU 3.08s WALL ( 776 calls) cegterg:last : 1.17s CPU 1.13s WALL ( 198 calls) cdiaghg:chol : 2.12s CPU 2.07s WALL ( 974 calls) cdiaghg:inve : 1.67s CPU 1.63s WALL ( 974 calls) cdiaghg:para : 3.27s CPU 3.45s WALL ( 1948 calls) Called by h_psi: h_psi:vloc : 60.01s CPU 60.88s WALL ( 992 calls) h_psi:vnl : 15.12s CPU 15.24s WALL ( 992 calls) add_vuspsi : 8.22s CPU 8.26s WALL ( 992 calls) General routines calbec : 9.35s CPU 9.45s WALL ( 1190 calls) fft : 0.16s CPU 0.16s WALL ( 356 calls) ffts : 0.02s CPU 0.03s WALL ( 92 calls) fftw : 68.75s CPU 69.73s WALL ( 400332 calls) interpolate : 0.06s CPU 0.07s WALL ( 92 calls) Parallel routines fft_scatter : 47.90s CPU 48.46s WALL ( 400780 calls) PWSCF : 2m54.38s CPU 3m 1.85s WALL This run was terminated on: 23:20: 3 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=