Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 78 56 16 2576 1556 239 Max 80 57 18 2579 1581 242 Sum 2837 2029 593 92789 56517 8631 bravais-lattice index = 14 lattice parameter (alat) = 11.5595 a.u. unit-cell volume = 1261.2726 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 134.00 number of Kohn-Sham states= 160 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 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)= 11.559454 celldm(2)= 1.000000 celldm(3)= 0.816577 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 0.816577 ) 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 1.224625 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 Nb 13.00 92.90640 Nb( 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 ) ( 0.4082884 ) 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 ) ( 0.4082884 ) 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 ) ( 0.4082884 ) 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 ) ( 0.4082884 ) 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 ) ( 0.4082884 ) 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 ) ( 0.4082884 ) 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 ) ( 0.4082884 ) 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 ) ( 0.4082884 ) 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 0.2449249), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4898498), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2449249), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4898498), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2449249), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4898498), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2449249), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4898498), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2449249), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4898498), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2449249), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4898498), 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: 92789 G-vectors FFT dimensions: ( 64, 64, 50) Smooth grid: 56517 G-vectors FFT dimensions: ( 54, 54, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.00 Mb ( 408, 160) NL pseudopotentials 1.27 Mb ( 204, 408) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2579) G-vector shells 0.01 Mb ( 1237) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.98 Mb ( 408, 640) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 1.99 Mb ( 408, 2, 160) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 133.98857, renormalised to 134.00000 Starting wfc are 260 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 67.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 20.6 secs total energy = -1172.53575423 Ry Harris-Foulkes estimate = -1174.30443095 Ry estimated scf accuracy < 2.07086815 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 7.5 total cpu time spent up to now is 50.4 secs total energy = -1167.64490661 Ry Harris-Foulkes estimate = -1188.05685861 Ry estimated scf accuracy < 156.30282955 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 5.2 total cpu time spent up to now is 73.4 secs total energy = -1174.04728318 Ry Harris-Foulkes estimate = -1174.08982557 Ry estimated scf accuracy < 0.26076538 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-04, avg # of iterations = 2.0 total cpu time spent up to now is 84.3 secs total energy = -1174.06151970 Ry Harris-Foulkes estimate = -1174.08622513 Ry estimated scf accuracy < 0.07986033 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-05, avg # of iterations = 2.1 total cpu time spent up to now is 95.8 secs total energy = -1174.07003700 Ry Harris-Foulkes estimate = -1174.07145105 Ry estimated scf accuracy < 0.00403062 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-06, avg # of iterations = 4.2 total cpu time spent up to now is 111.3 secs total energy = -1174.07097571 Ry Harris-Foulkes estimate = -1174.07110822 Ry estimated scf accuracy < 0.00025344 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-07, avg # of iterations = 3.4 total cpu time spent up to now is 125.3 secs total energy = -1174.07103103 Ry Harris-Foulkes estimate = -1174.07106906 Ry estimated scf accuracy < 0.00014941 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-07, avg # of iterations = 2.1 total cpu time spent up to now is 136.7 secs total energy = -1174.07104559 Ry Harris-Foulkes estimate = -1174.07105007 Ry estimated scf accuracy < 0.00000940 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.02E-09, avg # of iterations = 3.4 total cpu time spent up to now is 150.6 secs total energy = -1174.07104814 Ry Harris-Foulkes estimate = -1174.07104846 Ry estimated scf accuracy < 0.00000089 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-10, avg # of iterations = 3.2 total cpu time spent up to now is 163.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7081 PWs) bands (ev): -37.1580 -37.1580 -37.0503 -37.0503 -37.0399 -37.0399 -37.0398 -37.0398 -37.0282 -37.0282 -37.0177 -37.0177 -36.9579 -36.9579 -36.9579 -36.9579 -14.7737 -14.7737 -14.7720 -14.7720 -14.7073 -14.7073 -14.6459 -14.6459 -14.6386 -14.6386 -14.6342 -14.6342 -14.6201 -14.6201 -14.3430 -14.3430 -12.8220 -12.8220 -12.7987 -12.7987 -12.7749 -12.7749 -12.6847 -12.6847 -12.6610 -12.6610 -12.6328 -12.6328 -12.6063 -12.6063 -12.5861 -12.5861 -12.5471 -12.5471 -12.5441 -12.5441 -12.4835 -12.4835 -12.2951 -12.2951 -12.2757 -12.2757 -12.2620 -12.2620 -12.1197 -12.1197 -12.0616 -12.0616 4.1072 4.1072 7.9664 7.9664 9.9822 9.9822 11.5963 11.5963 11.6525 11.6525 11.6835 11.6835 13.4428 13.4428 13.4593 13.4593 13.4873 13.4873 14.0271 14.0271 14.0387 14.0387 14.0426 14.0426 14.1379 14.1379 14.5770 14.5770 14.6994 14.6994 14.7158 14.7158 14.8055 14.8055 14.9991 14.9991 15.0109 15.0109 15.4461 15.4461 15.5425 15.5425 15.5981 15.5981 15.6270 15.6270 15.8718 15.8718 15.9435 15.9435 16.0559 16.0559 16.2217 16.2217 16.4212 16.4212 16.5766 16.5766 16.5857 16.5857 16.9484 16.9484 17.1018 17.1018 17.1176 17.1176 17.1238 17.1238 17.1280 17.1280 17.8871 17.8871 17.9438 17.9438 18.1373 18.1373 18.4107 18.4107 18.5039 18.5039 18.6622 18.6622 18.6918 18.6918 18.7655 18.7655 19.0576 19.0576 19.1008 19.1008 19.7846 19.7846 20.1469 20.1469 20.1920 20.1920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2449 ( 7081 PWs) bands (ev): -37.1455 -37.1455 -37.0483 -37.0483 -37.0320 -37.0320 -37.0320 -37.0320 -37.0310 -37.0310 -37.0302 -37.0302 -36.9656 -36.9656 -36.9656 -36.9656 -14.7642 -14.7642 -14.7581 -14.7581 -14.6701 -14.6701 -14.6611 -14.6611 -14.6503 -14.6503 -14.6456 -14.6456 -14.6269 -14.6269 -14.3715 -14.3715 -12.8107 -12.8107 -12.7960 -12.7960 -12.7642 -12.7642 -12.7158 -12.7158 -12.6927 -12.6927 -12.6619 -12.6619 -12.5889 -12.5889 -12.5501 -12.5501 -12.5227 -12.5227 -12.5006 -12.5006 -12.4648 -12.4648 -12.3147 -12.3147 -12.2746 -12.2746 -12.2323 -12.2323 -12.1280 -12.1280 -12.1233 -12.1233 4.3143 4.3143 7.0812 7.0812 11.0730 11.0730 11.7445 11.7445 11.7690 11.7690 11.8520 11.8520 13.1156 13.1156 13.1226 13.1226 13.7227 13.7227 14.0232 14.0232 14.1562 14.1562 14.1968 14.1968 14.2156 14.2156 14.2541 14.2541 14.5737 14.5737 14.6526 14.6526 14.7118 14.7118 15.0444 15.0444 15.0722 15.0722 15.4124 15.4124 15.5318 15.5318 15.7121 15.7121 15.7611 15.7611 15.8878 15.8878 15.9532 15.9532 16.0526 16.0526 16.0728 16.0728 16.4608 16.4608 16.4837 16.4837 16.6143 16.6143 16.6409 16.6409 16.6905 16.6905 17.2794 17.2794 17.4559 17.4559 17.4631 17.4631 17.8515 17.8515 18.1089 18.1089 18.3237 18.3237 18.3520 18.3520 18.4362 18.4362 18.5054 18.5054 18.7601 18.7601 19.0408 19.0408 19.1257 19.1257 19.1322 19.1322 19.2020 19.2020 19.8611 19.8611 19.9216 19.9216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4898 ( 7065 PWs) bands (ev): -37.1103 -37.1103 -37.0665 -37.0665 -37.0427 -37.0427 -37.0358 -37.0358 -37.0113 -37.0113 -37.0113 -37.0113 -36.9862 -36.9862 -36.9862 -36.9862 -14.7365 -14.7365 -14.7225 -14.7225 -14.6985 -14.6985 -14.6815 -14.6815 -14.6624 -14.6624 -14.6512 -14.6512 -14.5636 -14.5636 -14.4521 -14.4521 -12.7960 -12.7960 -12.7950 -12.7950 -12.7696 -12.7696 -12.7610 -12.7610 -12.6868 -12.6868 -12.6756 -12.6756 -12.5444 -12.5444 -12.5202 -12.5202 -12.4869 -12.4869 -12.4529 -12.4529 -12.4043 -12.4043 -12.3709 -12.3709 -12.2703 -12.2703 -12.2433 -12.2433 -12.1901 -12.1901 -12.1519 -12.1519 4.9184 4.9184 5.8732 5.8732 12.0414 12.0414 12.0528 12.0528 12.4848 12.4848 12.5407 12.5407 12.5411 12.5411 12.5947 12.5947 13.8684 13.8684 13.8807 13.8807 14.2205 14.2205 14.3316 14.3316 14.4502 14.4502 14.4522 14.4522 14.4917 14.4917 14.5249 14.5249 14.7857 14.7857 14.8127 14.8127 14.8459 14.8459 15.1761 15.1761 15.3968 15.3968 15.5569 15.5569 15.6498 15.6498 15.7244 15.7244 16.0344 16.0344 16.0725 16.0725 16.3296 16.3296 16.3437 16.3437 16.4382 16.4382 16.4515 16.4515 16.7541 16.7541 16.8644 16.8644 17.0977 17.0977 17.1258 17.1258 17.4366 17.4366 17.9825 17.9825 18.0323 18.0323 18.2803 18.2803 18.4393 18.4393 18.5174 18.5174 18.5864 18.5864 18.6690 18.6690 19.0495 19.0495 19.1114 19.1114 19.1510 19.1510 19.2237 19.2237 19.9569 19.9569 20.1635 20.1635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500-0.0000 ( 7083 PWs) bands (ev): -37.1474 -37.1474 -37.0764 -37.0764 -37.0508 -37.0508 -37.0454 -37.0454 -37.0047 -37.0047 -36.9986 -36.9986 -36.9647 -36.9647 -36.9618 -36.9618 -14.7666 -14.7666 -14.7610 -14.7610 -14.7140 -14.7140 -14.7020 -14.7020 -14.6410 -14.6410 -14.6345 -14.6345 -14.5406 -14.5406 -14.3703 -14.3703 -12.8085 -12.8085 -12.7911 -12.7911 -12.7819 -12.7819 -12.7165 -12.7165 -12.6855 -12.6855 -12.6611 -12.6611 -12.5807 -12.5807 -12.5708 -12.5708 -12.5448 -12.5448 -12.4890 -12.4890 -12.4575 -12.4575 -12.3360 -12.3360 -12.2799 -12.2799 -12.2197 -12.2197 -12.1558 -12.1558 -12.0856 -12.0856 4.1401 4.1401 7.9829 7.9829 10.0219 10.0219 10.9842 10.9842 11.7778 11.7778 12.3524 12.3524 13.1749 13.1749 13.4056 13.4056 13.4959 13.4959 13.9471 13.9471 13.9648 13.9648 14.1591 14.1591 14.2629 14.2629 14.4235 14.4235 14.5898 14.5898 14.7513 14.7513 14.7854 14.7854 14.8656 14.8656 15.1180 15.1180 15.2726 15.2726 15.4827 15.4827 15.6642 15.6642 15.7217 15.7217 15.8541 15.8541 15.8995 15.8995 16.0571 16.0571 16.2403 16.2403 16.3138 16.3138 16.4930 16.4930 16.6933 16.6933 16.8139 16.8139 16.8653 16.8653 17.0690 17.0690 17.1325 17.1325 17.7567 17.7567 17.9057 17.9057 18.0926 18.0926 18.2845 18.2845 18.3471 18.3471 18.4021 18.4021 18.5283 18.5283 18.5819 18.5819 18.9150 18.9150 19.4802 19.4802 19.6893 19.6893 19.7445 19.7445 19.7841 19.7841 20.3078 20.3078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2449 ( 7093 PWs) bands (ev): -37.1350 -37.1350 -37.0690 -37.0690 -37.0489 -37.0489 -37.0437 -37.0437 -37.0123 -37.0123 -37.0002 -37.0002 -36.9725 -36.9725 -36.9690 -36.9690 -14.7577 -14.7577 -14.7478 -14.7478 -14.7089 -14.7089 -14.6831 -14.6831 -14.6483 -14.6483 -14.6410 -14.6410 -14.5593 -14.5593 -14.3976 -14.3976 -12.8111 -12.8111 -12.7829 -12.7829 -12.7623 -12.7623 -12.7322 -12.7322 -12.7050 -12.7050 -12.6752 -12.6752 -12.5739 -12.5739 -12.5347 -12.5347 -12.5078 -12.5078 -12.4829 -12.4829 -12.4478 -12.4478 -12.3418 -12.3418 -12.2718 -12.2718 -12.2166 -12.2166 -12.1825 -12.1825 -12.1209 -12.1209 4.3411 4.3411 7.0848 7.0848 11.1542 11.1542 11.2100 11.2100 11.8199 11.8199 12.4887 12.4887 13.0548 13.0548 13.0738 13.0738 13.6816 13.6816 14.0275 14.0275 14.0593 14.0593 14.0918 14.0918 14.2998 14.2998 14.3855 14.3855 14.5625 14.5625 14.6566 14.6566 14.7336 14.7336 14.8388 14.8388 15.1839 15.1839 15.3607 15.3607 15.4616 15.4616 15.5414 15.5414 15.6323 15.6323 15.7125 15.7125 15.8784 15.8784 16.2252 16.2252 16.2458 16.2458 16.3527 16.3527 16.4325 16.4325 16.5073 16.5073 16.6600 16.6600 16.7020 16.7020 17.2998 17.2998 17.3724 17.3724 17.4821 17.4821 17.6946 17.6946 17.9489 17.9489 18.1909 18.1909 18.4230 18.4230 18.4860 18.4860 18.9299 18.9299 19.0894 19.0894 19.1832 19.1832 19.2228 19.2228 19.4775 19.4775 19.5587 19.5587 19.7713 19.7713 20.3059 20.3059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9980 0.9980 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 0.0000 0.0000 k = 0.0000 0.2500 0.4898 ( 7057 PWs) bands (ev): -37.1022 -37.1022 -37.0630 -37.0630 -37.0533 -37.0533 -37.0462 -37.0462 -37.0076 -37.0076 -37.0010 -37.0010 -36.9898 -36.9898 -36.9869 -36.9869 -14.7335 -14.7335 -14.7227 -14.7227 -14.7179 -14.7179 -14.6894 -14.6894 -14.6464 -14.6464 -14.6055 -14.6055 -14.5761 -14.5761 -14.4738 -14.4738 -12.8145 -12.8145 -12.7939 -12.7939 -12.7686 -12.7686 -12.7440 -12.7440 -12.6820 -12.6820 -12.6543 -12.6543 -12.5367 -12.5367 -12.5211 -12.5211 -12.4779 -12.4779 -12.4562 -12.4562 -12.4107 -12.4107 -12.3822 -12.3822 -12.2620 -12.2620 -12.2489 -12.2489 -12.2057 -12.2057 -12.1667 -12.1667 4.9314 4.9314 5.8751 5.8751 11.8053 11.8053 11.9998 11.9998 12.3879 12.3879 12.5280 12.5280 12.8953 12.8953 13.0125 13.0125 13.9199 13.9199 13.9830 13.9830 14.0292 14.0292 14.2866 14.2866 14.3660 14.3660 14.4431 14.4431 14.5218 14.5218 14.6071 14.6071 14.7995 14.7995 14.8681 14.8681 14.9414 14.9414 15.1030 15.1030 15.2924 15.2924 15.3575 15.3575 15.6049 15.6049 15.6924 15.6924 15.7637 15.7637 15.9176 15.9176 15.9649 15.9649 16.2272 16.2272 16.3773 16.3773 16.5107 16.5107 16.7085 16.7085 16.9928 16.9928 17.0418 17.0418 17.2104 17.2104 17.5658 17.5658 17.7044 17.7044 18.1050 18.1050 18.1629 18.1629 18.3923 18.3923 18.4828 18.4828 18.4963 18.4963 19.1356 19.1356 19.3658 19.3658 19.5953 19.5953 19.6985 19.6985 19.7531 19.7531 20.0477 20.0477 20.0657 20.0658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5137 0.5137 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7118 PWs) bands (ev): -37.1179 -37.1179 -37.1171 -37.1171 -37.0507 -37.0507 -37.0496 -37.0496 -36.9830 -36.9830 -36.9829 -36.9829 -36.9752 -36.9752 -36.9749 -36.9749 -14.7472 -14.7472 -14.7452 -14.7452 -14.7338 -14.7338 -14.7332 -14.7332 -14.6410 -14.6410 -14.6370 -14.6370 -14.4455 -14.4455 -14.4426 -14.4426 -12.7913 -12.7913 -12.7820 -12.7820 -12.7693 -12.7693 -12.7661 -12.7661 -12.6903 -12.6903 -12.6882 -12.6882 -12.5854 -12.5854 -12.5786 -12.5786 -12.4718 -12.4718 -12.4628 -12.4628 -12.4093 -12.4093 -12.4024 -12.4024 -12.2496 -12.2496 -12.2388 -12.2388 -12.1477 -12.1477 -12.1400 -12.1400 4.1735 4.1735 7.9996 7.9996 10.0614 10.0614 10.7331 10.7331 11.9133 11.9133 12.6341 12.6341 12.9998 12.9998 13.4254 13.4254 13.5390 13.5390 13.7939 13.7939 14.0513 14.0513 14.1030 14.1030 14.1258 14.1258 14.4911 14.4911 14.5185 14.5185 14.6870 14.6870 14.7312 14.7312 14.8148 14.8148 15.0622 15.0622 15.1615 15.1615 15.3663 15.3663 15.4416 15.4416 15.8448 15.8448 15.8845 15.8845 16.0009 16.0009 16.0178 16.0178 16.3521 16.3521 16.4068 16.4068 16.7220 16.7220 16.7975 16.7975 16.8025 16.8025 16.9111 16.9111 17.0343 17.0343 17.1355 17.1355 17.5809 17.5809 17.9447 17.9447 17.9931 17.9931 18.1538 18.1538 18.2704 18.2704 18.4090 18.4090 18.5964 18.5964 18.9621 18.9621 19.0350 19.0350 19.2631 19.2631 19.7222 19.7222 20.2833 20.2833 20.3494 20.3494 20.4546 20.4546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2588 0.2588 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2449 ( 7108 PWs) bands (ev): -37.1073 -37.1073 -37.1066 -37.1066 -37.0491 -37.0491 -37.0482 -37.0482 -36.9903 -36.9903 -36.9902 -36.9902 -36.9798 -36.9798 -36.9797 -36.9797 -14.7437 -14.7437 -14.7425 -14.7425 -14.7181 -14.7181 -14.7122 -14.7122 -14.6458 -14.6458 -14.6413 -14.6413 -14.4714 -14.4714 -14.4649 -14.4649 -12.8065 -12.8065 -12.7788 -12.7788 -12.7455 -12.7455 -12.7433 -12.7433 -12.7162 -12.7162 -12.7060 -12.7060 -12.5543 -12.5543 -12.5321 -12.5321 -12.4834 -12.4834 -12.4655 -12.4655 -12.3974 -12.3974 -12.3878 -12.3878 -12.2669 -12.2669 -12.2521 -12.2521 -12.1728 -12.1728 -12.1490 -12.1490 4.3681 4.3681 7.0882 7.0882 10.9913 10.9913 11.2418 11.2418 11.8911 11.8911 12.6308 12.6308 13.0326 13.0326 13.2714 13.2714 13.6342 13.6342 13.9074 13.9074 14.0258 14.0258 14.2070 14.2070 14.3017 14.3017 14.3496 14.3496 14.4844 14.4844 14.5975 14.5975 14.7187 14.7187 14.8030 14.8030 15.0335 15.0335 15.0619 15.0619 15.3828 15.3828 15.5532 15.5532 15.7360 15.7360 15.7534 15.7534 15.8668 15.8668 16.1155 16.1155 16.2134 16.2134 16.2686 16.2686 16.6241 16.6241 16.7033 16.7033 16.8059 16.8059 16.8474 16.8474 16.9499 16.9499 17.2719 17.2719 17.4073 17.4073 17.7148 17.7148 17.9027 17.9027 18.0542 18.0542 18.2275 18.2275 18.8241 18.8241 18.9241 18.9241 19.1300 19.1300 19.2032 19.2032 19.4138 19.4138 19.8995 19.8995 20.0734 20.0734 20.1217 20.1217 20.3267 20.3267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4898 ( 7078 PWs) bands (ev): -37.0809 -37.0809 -37.0804 -37.0804 -37.0546 -37.0546 -37.0546 -37.0546 -36.9990 -36.9990 -36.9987 -36.9987 -36.9914 -36.9914 -36.9912 -36.9912 -14.7329 -14.7329 -14.7285 -14.7285 -14.7119 -14.7119 -14.7053 -14.7053 -14.6142 -14.6142 -14.6054 -14.6054 -14.5371 -14.5371 -14.5273 -14.5273 -12.8131 -12.8131 -12.7973 -12.7973 -12.7702 -12.7702 -12.7601 -12.7601 -12.6456 -12.6456 -12.6242 -12.6242 -12.5529 -12.5529 -12.5190 -12.5190 -12.4788 -12.4788 -12.4506 -12.4506 -12.4134 -12.4134 -12.3936 -12.3936 -12.2647 -12.2647 -12.2435 -12.2435 -12.2155 -12.2155 -12.1896 -12.1896 4.9443 4.9443 5.8768 5.8768 11.6996 11.6996 11.9570 11.9570 12.2912 12.2912 12.6618 12.6618 13.1480 13.1480 13.4455 13.4455 13.6441 13.6441 14.0352 14.0352 14.1607 14.1607 14.3598 14.3598 14.3771 14.3771 14.4393 14.4393 14.5103 14.5103 14.5892 14.5892 14.7661 14.7661 14.7832 14.7832 14.8564 14.8564 14.9567 14.9567 14.9654 14.9654 15.0282 15.0282 15.5398 15.5398 15.6044 15.6044 15.8420 15.8420 15.9227 15.9227 16.0776 16.0776 16.2206 16.2206 16.4280 16.4280 16.5696 16.5696 16.8189 16.8189 16.9833 16.9833 17.0964 17.0964 17.2038 17.2038 17.4651 17.4651 17.4785 17.4785 17.5341 17.5341 17.8080 17.8080 18.5693 18.5693 18.7594 18.7594 19.0269 19.0269 19.2157 19.2157 19.6423 19.6423 19.7022 19.7022 20.0157 20.0157 20.1644 20.1644 20.1875 20.1875 20.2714 20.2714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9985 0.9985 0.9160 0.9160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7096 PWs) bands (ev): -37.1387 -37.1387 -37.0896 -37.0896 -37.0507 -37.0507 -37.0401 -37.0401 -37.0161 -37.0161 -36.9789 -36.9789 -36.9783 -36.9783 -36.9579 -36.9579 -14.7732 -14.7732 -14.7410 -14.7410 -14.7384 -14.7384 -14.6966 -14.6966 -14.6376 -14.6376 -14.6210 -14.6210 -14.5227 -14.5227 -14.3947 -14.3947 -12.8009 -12.8009 -12.7934 -12.7934 -12.7761 -12.7761 -12.7501 -12.7501 -12.6701 -12.6701 -12.6611 -12.6611 -12.5899 -12.5899 -12.5661 -12.5661 -12.5131 -12.5131 -12.4684 -12.4684 -12.4635 -12.4635 -12.3526 -12.3526 -12.2881 -12.2881 -12.2030 -12.2030 -12.1858 -12.1858 -12.0914 -12.0914 4.1678 4.1678 7.9958 7.9958 10.0537 10.0537 11.0393 11.0393 11.5145 11.5145 12.4995 12.4995 13.1926 13.1926 13.4648 13.4648 13.5067 13.5067 13.8025 13.8025 13.9802 13.9802 14.2188 14.2188 14.2487 14.2487 14.4344 14.4344 14.5719 14.5719 14.6453 14.6453 14.7556 14.7556 14.8643 14.8643 15.1003 15.1003 15.1798 15.1798 15.2003 15.2003 15.4861 15.4861 15.6812 15.6812 15.9340 15.9340 16.0257 16.0257 16.0640 16.0640 16.2204 16.2204 16.3555 16.3555 16.6274 16.6274 16.7501 16.7501 16.7997 16.7997 16.8522 16.8522 17.1477 17.1477 17.2136 17.2136 17.8670 17.8670 17.8848 17.8848 17.9782 17.9782 18.0336 18.0336 18.3632 18.3632 18.6237 18.6237 18.6630 18.6630 18.7434 18.7434 18.8155 18.8155 19.2899 19.2899 19.9917 19.9917 20.0271 20.0271 20.1827 20.1827 20.2823 20.2823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2449 ( 7072 PWs) bands (ev): -37.1267 -37.1267 -37.0820 -37.0820 -37.0481 -37.0481 -37.0322 -37.0322 -37.0266 -37.0266 -36.9849 -36.9849 -36.9837 -36.9837 -36.9657 -36.9657 -14.7609 -14.7609 -14.7356 -14.7356 -14.7269 -14.7269 -14.6735 -14.6735 -14.6450 -14.6450 -14.6337 -14.6337 -14.5427 -14.5427 -14.4210 -14.4210 -12.8020 -12.8020 -12.7845 -12.7845 -12.7679 -12.7679 -12.7396 -12.7396 -12.6900 -12.6900 -12.6743 -12.6743 -12.5719 -12.5719 -12.5394 -12.5394 -12.4996 -12.4996 -12.4740 -12.4740 -12.4395 -12.4395 -12.3639 -12.3639 -12.2711 -12.2711 -12.2237 -12.2237 -12.1967 -12.1967 -12.1192 -12.1192 4.3633 4.3633 7.0867 7.0867 11.2162 11.2162 11.2557 11.2557 11.6377 11.6377 12.5677 12.5677 13.0241 13.0241 13.1343 13.1343 13.8063 13.8063 13.8991 13.8991 14.0737 14.0737 14.1110 14.1110 14.2775 14.2775 14.3561 14.3561 14.5449 14.5449 14.6323 14.6323 14.7692 14.7692 14.8240 14.8240 15.2020 15.2020 15.2390 15.2390 15.2767 15.2767 15.4466 15.4466 15.5138 15.5138 15.8935 15.8935 16.0350 16.0350 16.0796 16.0796 16.1771 16.1771 16.2450 16.2450 16.3156 16.3156 16.5062 16.5062 16.8013 16.8013 16.9642 16.9642 17.0289 17.0289 17.4985 17.4985 17.5670 17.5670 17.7027 17.7027 17.7522 17.7522 18.2165 18.2165 18.2932 18.2932 18.7063 18.7063 18.9011 18.9011 19.0609 19.0609 19.1702 19.1702 19.5514 19.5514 19.6024 19.6024 19.8040 19.8040 20.0829 20.0829 20.1512 20.1512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9933 0.9933 0.4916 0.4916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4898 ( 7071 PWs) bands (ev): -37.0958 -37.0958 -37.0659 -37.0659 -37.0538 -37.0538 -37.0480 -37.0480 -37.0116 -37.0116 -36.9957 -36.9957 -36.9936 -36.9936 -36.9862 -36.9862 -14.7302 -14.7302 -14.7258 -14.7258 -14.7149 -14.7149 -14.6785 -14.6785 -14.6394 -14.6394 -14.5970 -14.5970 -14.5833 -14.5833 -14.4932 -14.4932 -12.8134 -12.8134 -12.7896 -12.7896 -12.7586 -12.7586 -12.7273 -12.7273 -12.6810 -12.6810 -12.6609 -12.6609 -12.5452 -12.5452 -12.5094 -12.5094 -12.4828 -12.4828 -12.4687 -12.4687 -12.4162 -12.4162 -12.3903 -12.3903 -12.2591 -12.2591 -12.2454 -12.2454 -12.2122 -12.2122 -12.1722 -12.1722 4.9414 4.9414 5.8753 5.8753 11.8236 11.8236 11.9774 11.9774 12.4152 12.4152 12.5045 12.5045 13.0083 13.0083 13.1003 13.1003 13.6491 13.6491 14.0727 14.0727 14.2945 14.2945 14.3347 14.3347 14.3921 14.3921 14.4157 14.4157 14.5249 14.5249 14.6487 14.6487 14.7774 14.7774 14.8045 14.8045 14.9113 14.9113 14.9536 14.9536 15.1887 15.1887 15.3486 15.3486 15.4429 15.4429 15.4767 15.4767 15.8118 15.8118 15.8727 15.8727 16.1213 16.1213 16.1920 16.1920 16.2972 16.2972 16.4726 16.4726 16.6773 16.6773 16.9387 16.9387 17.2347 17.2347 17.2844 17.2844 17.4311 17.4311 17.6342 17.6342 17.9975 17.9975 18.0205 18.0205 18.2632 18.2632 18.6480 18.6480 18.8403 18.8403 19.4155 19.4155 19.4432 19.4432 19.6040 19.6040 19.7408 19.7408 19.9394 19.9394 19.9920 19.9920 20.1122 20.1123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0069 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7080 PWs) bands (ev): -37.1157 -37.1157 -37.1153 -37.1153 -37.0475 -37.0475 -37.0457 -37.0457 -37.0001 -37.0001 -36.9997 -36.9997 -36.9633 -36.9633 -36.9627 -36.9627 -14.7670 -14.7670 -14.7634 -14.7634 -14.7124 -14.7124 -14.7063 -14.7063 -14.6288 -14.6288 -14.6256 -14.6256 -14.4670 -14.4670 -14.4494 -14.4494 -12.7976 -12.7976 -12.7905 -12.7905 -12.7791 -12.7791 -12.7573 -12.7573 -12.6699 -12.6699 -12.6641 -12.6641 -12.5930 -12.5930 -12.5736 -12.5736 -12.4784 -12.4784 -12.4731 -12.4731 -12.4060 -12.4060 -12.3926 -12.3926 -12.2774 -12.2774 -12.2716 -12.2716 -12.1404 -12.1404 -12.1180 -12.1180 4.1959 4.1959 8.0087 8.0087 10.0862 10.0862 10.9633 10.9633 11.5831 11.5831 12.4208 12.4208 13.1696 13.1696 13.5077 13.5077 13.5751 13.5751 13.7099 13.7099 13.9517 13.9517 14.0600 14.0600 14.2705 14.2705 14.3463 14.3463 14.5208 14.5208 14.7902 14.7902 14.8680 14.8680 14.9161 14.9161 14.9284 14.9284 15.0290 15.0290 15.2307 15.2307 15.4202 15.4202 15.6291 15.6291 15.8361 15.8361 15.9355 15.9355 15.9943 15.9943 16.3649 16.3649 16.5046 16.5046 16.6008 16.6008 16.7326 16.7326 16.9099 16.9099 17.1933 17.1933 17.2287 17.2287 17.2693 17.2693 17.6735 17.6735 17.7421 17.7421 17.8611 17.8611 17.9010 17.9010 18.5164 18.5164 18.5933 18.5933 18.6157 18.6157 18.6870 18.6870 19.2604 19.2604 19.4222 19.4222 20.0115 20.0115 20.0622 20.0622 20.3228 20.3228 20.3302 20.3302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2449 ( 7100 PWs) bands (ev): -37.1057 -37.1057 -37.1054 -37.1054 -37.0443 -37.0443 -37.0429 -37.0429 -37.0065 -37.0065 -37.0057 -37.0057 -36.9706 -36.9706 -36.9699 -36.9699 -14.7566 -14.7566 -14.7529 -14.7529 -14.6974 -14.6974 -14.6900 -14.6900 -14.6394 -14.6394 -14.6352 -14.6352 -14.4902 -14.4902 -14.4733 -14.4733 -12.7975 -12.7975 -12.7875 -12.7875 -12.7639 -12.7639 -12.7325 -12.7325 -12.6919 -12.6919 -12.6832 -12.6832 -12.5604 -12.5604 -12.5471 -12.5471 -12.4882 -12.4882 -12.4627 -12.4627 -12.4122 -12.4122 -12.3966 -12.3966 -12.2774 -12.2774 -12.2688 -12.2688 -12.1612 -12.1612 -12.1347 -12.1347 4.3857 4.3857 7.0885 7.0885 11.1938 11.1938 11.2846 11.2846 11.6861 11.6861 12.4864 12.4864 13.0413 13.0413 13.2393 13.2393 13.7718 13.7718 13.8607 13.8607 14.0287 14.0287 14.0674 14.0674 14.2298 14.2298 14.3017 14.3017 14.4795 14.4795 14.7349 14.7349 14.8029 14.8029 14.8960 14.8960 15.0908 15.0908 15.1326 15.1326 15.3102 15.3102 15.4171 15.4171 15.4915 15.4915 15.8197 15.8197 15.9216 15.9216 15.9983 15.9983 16.0984 16.0984 16.2922 16.2922 16.4366 16.4366 16.7468 16.7468 16.7952 16.7952 17.0285 17.0285 17.1347 17.1347 17.3720 17.3720 17.4186 17.4186 17.7606 17.7606 17.8446 17.8446 17.8925 17.8925 18.2187 18.2187 18.8242 18.8242 19.0538 19.0538 19.0826 19.0826 19.2117 19.2117 19.3847 19.3847 19.9215 19.9215 20.0005 20.0005 20.1917 20.1918 20.4345 20.4346 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4898 ( 7088 PWs) bands (ev): -37.0800 -37.0800 -37.0798 -37.0798 -37.0516 -37.0516 -37.0515 -37.0515 -37.0069 -37.0069 -37.0054 -37.0054 -36.9887 -36.9887 -36.9875 -36.9875 -14.7303 -14.7303 -14.7266 -14.7266 -14.6950 -14.6950 -14.6902 -14.6902 -14.6215 -14.6215 -14.6096 -14.6096 -14.5505 -14.5505 -14.5355 -14.5355 -12.8046 -12.8046 -12.7805 -12.7805 -12.7596 -12.7596 -12.7370 -12.7370 -12.6610 -12.6610 -12.6417 -12.6417 -12.5585 -12.5585 -12.5313 -12.5313 -12.4860 -12.4860 -12.4643 -12.4643 -12.4182 -12.4182 -12.4015 -12.4015 -12.2573 -12.2573 -12.2445 -12.2445 -12.2085 -12.2085 -12.1839 -12.1839 4.9513 4.9513 5.8755 5.8755 11.8358 11.8358 11.9749 11.9749 12.3587 12.3587 12.6502 12.6502 13.0799 13.0799 13.2845 13.2845 13.3511 13.3511 14.1732 14.1732 14.2852 14.2852 14.3084 14.3084 14.3837 14.3837 14.4165 14.4165 14.5204 14.5204 14.6968 14.6968 14.7947 14.7947 14.8233 14.8233 14.8807 14.8807 14.9369 14.9369 15.0157 15.0157 15.1359 15.1359 15.4000 15.4000 15.5217 15.5217 15.7690 15.7690 15.8902 15.8902 16.0164 16.0164 16.2443 16.2443 16.3659 16.3659 16.6312 16.6312 16.9062 16.9062 17.0379 17.0379 17.0574 17.0574 17.3323 17.3323 17.3660 17.3660 17.4006 17.4006 17.5835 17.5835 17.6562 17.6562 18.5773 18.5773 19.0177 19.0177 19.1981 19.1981 19.3055 19.3055 19.5421 19.5421 19.5759 19.5759 19.6944 19.6944 19.9033 19.9033 20.2490 20.2490 20.3264 20.3264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2236 0.2236 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6996 PWs) bands (ev): -37.1133 -37.1133 -37.1133 -37.1133 -37.0419 -37.0419 -37.0389 -37.0389 -37.0125 -37.0125 -37.0125 -37.0125 -36.9577 -36.9577 -36.9567 -36.9567 -14.7752 -14.7752 -14.7713 -14.7713 -14.7015 -14.7015 -14.6942 -14.6942 -14.6113 -14.6113 -14.6089 -14.6089 -14.4903 -14.4903 -14.4616 -14.4616 -12.8073 -12.8073 -12.8017 -12.8017 -12.7738 -12.7738 -12.7487 -12.7487 -12.6550 -12.6550 -12.6466 -12.6466 -12.5930 -12.5930 -12.5543 -12.5543 -12.5148 -12.5148 -12.4821 -12.4821 -12.3831 -12.3831 -12.3763 -12.3763 -12.3167 -12.3167 -12.3013 -12.3013 -12.1320 -12.1320 -12.1047 -12.1047 4.2186 4.2186 8.0178 8.0178 10.1140 10.1140 11.3177 11.3177 11.3611 11.3611 12.0418 12.0418 13.4735 13.4735 13.4827 13.4827 13.6554 13.6554 13.6823 13.6823 13.7726 13.7726 13.9207 13.9207 13.9487 13.9487 14.1820 14.1820 14.7881 14.7881 14.7978 14.7978 14.9123 14.9123 14.9286 14.9286 14.9296 14.9296 15.2377 15.2377 15.4556 15.4556 15.4614 15.4614 15.5654 15.5654 15.5874 15.5874 15.9336 15.9336 15.9911 15.9911 16.2187 16.2187 16.2873 16.2873 16.5184 16.5184 17.0268 17.0268 17.0445 17.0445 17.2907 17.2907 17.2998 17.2998 17.3475 17.3475 17.4446 17.4446 17.7136 17.7136 17.7776 17.7776 17.7964 17.7964 18.3903 18.3903 18.7860 18.7860 18.8299 18.8299 18.8919 18.8919 19.3592 19.3592 19.5207 19.5207 19.6779 19.6779 19.7873 19.7873 20.1915 20.1915 20.6525 20.6527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000 0.2449 ( 7052 PWs) bands (ev): -37.1039 -37.1039 -37.1039 -37.1039 -37.0342 -37.0342 -37.0314 -37.0314 -37.0225 -37.0225 -37.0225 -37.0225 -36.9661 -36.9661 -36.9649 -36.9649 -14.7627 -14.7627 -14.7581 -14.7581 -14.6856 -14.6856 -14.6761 -14.6761 -14.6263 -14.6263 -14.6238 -14.6238 -14.5119 -14.5119 -14.4856 -14.4856 -12.7920 -12.7920 -12.7887 -12.7887 -12.7726 -12.7726 -12.7265 -12.7265 -12.6692 -12.6692 -12.6658 -12.6658 -12.5629 -12.5629 -12.5465 -12.5465 -12.5145 -12.5145 -12.4668 -12.4668 -12.4237 -12.4237 -12.4020 -12.4020 -12.2852 -12.2852 -12.2814 -12.2814 -12.1521 -12.1521 -12.1237 -12.1237 4.4036 4.4036 7.0890 7.0890 11.3271 11.3271 11.4919 11.4919 11.5300 11.5300 12.2120 12.2120 13.1989 13.1989 13.2024 13.2024 13.6292 13.6292 13.9192 13.9192 13.9230 13.9230 13.9379 13.9379 14.0293 14.0293 14.2203 14.2203 14.7404 14.7404 14.8789 14.8789 14.8930 14.8930 14.8977 14.8977 15.0662 15.0662 15.2659 15.2659 15.3894 15.3894 15.3940 15.3940 15.5294 15.5294 15.5580 15.5580 15.8015 15.8015 16.0630 16.0630 16.0805 16.0805 16.1726 16.1726 16.5579 16.5579 16.7019 16.7019 16.7022 16.7022 17.3136 17.3136 17.3746 17.3746 17.3748 17.3748 17.5102 17.5102 17.6758 17.6758 17.7095 17.7095 17.7322 17.7322 17.9061 17.9061 18.8928 18.8928 18.9554 18.9554 19.0033 19.0033 19.4617 19.4617 19.5412 19.5412 19.7648 19.7648 19.9735 19.9735 20.0285 20.0285 20.5910 20.5911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9844 0.9844 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4898 ( 7064 PWs) bands (ev): -37.0791 -37.0791 -37.0790 -37.0790 -37.0478 -37.0478 -37.0478 -37.0478 -37.0132 -37.0132 -37.0109 -37.0109 -36.9872 -36.9872 -36.9855 -36.9855 -14.7262 -14.7262 -14.7212 -14.7212 -14.6776 -14.6776 -14.6754 -14.6754 -14.6278 -14.6278 -14.6144 -14.6144 -14.5669 -14.5669 -14.5460 -14.5460 -12.7790 -12.7790 -12.7719 -12.7719 -12.7546 -12.7546 -12.7184 -12.7184 -12.6610 -12.6610 -12.6495 -12.6495 -12.5764 -12.5764 -12.5727 -12.5727 -12.4859 -12.4859 -12.4641 -12.4641 -12.4222 -12.4222 -12.4115 -12.4115 -12.2509 -12.2509 -12.2449 -12.2449 -12.2029 -12.2029 -12.1787 -12.1787 4.9583 4.9583 5.8742 5.8742 11.9861 11.9861 12.0118 12.0118 12.6406 12.6406 12.6549 12.6549 12.6628 12.6628 13.1488 13.1488 13.2291 13.2291 14.2302 14.2302 14.2804 14.2804 14.3195 14.3195 14.3440 14.3440 14.3670 14.3670 14.4311 14.4311 14.7680 14.7680 14.8552 14.8552 14.8644 14.8644 14.9367 14.9367 15.0187 15.0187 15.0385 15.0385 15.4135 15.4135 15.4277 15.4277 15.4993 15.4993 15.5818 15.5818 15.7505 15.7505 16.1058 16.1058 16.1411 16.1411 16.5280 16.5280 16.5578 16.5578 16.7804 16.7804 17.1155 17.1155 17.1368 17.1368 17.1938 17.1938 17.4364 17.4364 17.4594 17.4594 17.5636 17.5636 17.5687 17.5687 18.5896 18.5896 18.8313 18.8313 19.1621 19.1621 19.4423 19.4423 19.4752 19.4752 19.5410 19.5410 19.5869 19.5869 19.6245 19.6245 20.1670 20.1671 20.2683 20.2684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9996 0.9996 0.5540 0.5540 0.4610 0.4610 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 17.5666 ev ! total energy = -1174.07104832 Ry Harris-Foulkes estimate = -1174.07104833 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -164.69656460 Ry hartree contribution = 176.34845434 Ry xc contribution = -241.23914633 Ry ewald contribution = -944.48325341 Ry smearing contrib. (-TS) = -0.00053833 Ry convergence has been achieved in 10 iterations Writing output data file Nb4NiP.save init_run : 6.10s CPU 6.22s WALL ( 1 calls) electrons : 153.41s CPU 155.79s WALL ( 1 calls) Called by init_run: wfcinit : 5.61s CPU 5.68s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 135.09s CPU 136.25s WALL ( 10 calls) sum_band : 16.28s CPU 16.43s WALL ( 10 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.06s CPU 0.06s WALL ( 11 calls) newd : 2.08s CPU 2.09s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.26s WALL ( 378 calls) cegterg : 130.53s CPU 131.67s WALL ( 180 calls) Called by sum_band: sum_band:bec : 2.72s CPU 2.70s WALL ( 180 calls) addusdens : 1.06s CPU 1.08s WALL ( 10 calls) Called by *egterg: h_psi : 68.37s CPU 68.95s WALL ( 833 calls) s_psi : 11.48s CPU 11.44s WALL ( 833 calls) g_psi : 0.11s CPU 0.13s WALL ( 635 calls) cdiaghg : 41.17s CPU 41.74s WALL ( 815 calls) cegterg:over : 5.26s CPU 5.27s WALL ( 635 calls) cegterg:upda : 4.33s CPU 4.32s WALL ( 635 calls) cegterg:last : 1.54s CPU 1.56s WALL ( 180 calls) cdiaghg:chol : 2.69s CPU 2.76s WALL ( 815 calls) cdiaghg:inve : 2.10s CPU 2.13s WALL ( 815 calls) cdiaghg:para : 3.70s CPU 3.86s WALL ( 1630 calls) Called by h_psi: h_psi:vloc : 51.31s CPU 51.87s WALL ( 833 calls) h_psi:vnl : 16.80s CPU 16.86s WALL ( 833 calls) add_vuspsi : 9.34s CPU 9.32s WALL ( 833 calls) General routines calbec : 10.08s CPU 10.20s WALL ( 1013 calls) fft : 0.12s CPU 0.13s WALL ( 325 calls) ffts : 0.02s CPU 0.02s WALL ( 84 calls) fftw : 56.88s CPU 57.66s WALL ( 382704 calls) interpolate : 0.05s CPU 0.06s WALL ( 84 calls) Parallel routines fft_scatter : 19.67s CPU 19.87s WALL ( 383113 calls) PWSCF : 2m45.38s CPU 2m49.47s WALL This run was terminated on: 20:57:19 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=