Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:48:33 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 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 112 33 9 5659 905 133 Max 113 34 10 5664 926 138 Sum 8065 2395 673 407655 66047 9681 bravais-lattice index = 14 lattice parameter (alat) = 13.4567 a.u. unit-cell volume = 1470.7992 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 168.00 number of Kohn-Sham states= 202 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.456739 celldm(2)= 1.000000 celldm(3)= 0.696953 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.696953 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.434818 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 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 As 5.00 74.92160 As( 1.00) C 4.00 12.01070 C( 1.00) V 13.00 50.94150 V( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 14 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 0.2869635), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5739271), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2869635), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5739271), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2869635), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5739271), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2869635), wk = 0.0750000 k( 12) = ( 0.2500000 0.4330127 0.5739271), wk = 0.0750000 k( 13) = ( -0.2500000 -0.4330127 0.2869635), wk = 0.0750000 k( 14) = ( -0.2500000 -0.4330127 0.5739271), wk = 0.0750000 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 = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0750000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0750000 k( 13) = ( -0.2500000 -0.2500000 0.2000000), wk = 0.0750000 k( 14) = ( -0.2500000 -0.2500000 0.4000000), wk = 0.0750000 Dense grid: 407655 G-vectors FFT dimensions: ( 120, 120, 75) Smooth grid: 66047 G-vectors FFT dimensions: ( 60, 60, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.75 Mb ( 244, 202) NL pseudopotentials 0.84 Mb ( 122, 452) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.04 Mb ( 5660) G-vector shells 0.02 Mb ( 2713) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.01 Mb ( 244, 808) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 2.79 Mb ( 452, 2, 202) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 167.98946, renormalised to 168.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 15.4 secs per-process dynamical memory: 80.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 28.2 secs total energy = -1601.84102891 Ry Harris-Foulkes estimate = -1603.51961166 Ry estimated scf accuracy < 2.08355779 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-03, avg # of iterations = 4.9 total cpu time spent up to now is 54.6 secs total energy = -1597.84425077 Ry Harris-Foulkes estimate = -1608.77447537 Ry estimated scf accuracy < 64.47719170 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-03, avg # of iterations = 6.2 total cpu time spent up to now is 84.0 secs total energy = -1601.54812842 Ry Harris-Foulkes estimate = -1604.91499084 Ry estimated scf accuracy < 29.66310674 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-03, avg # of iterations = 4.6 total cpu time spent up to now is 103.7 secs total energy = -1603.21960792 Ry Harris-Foulkes estimate = -1603.35610300 Ry estimated scf accuracy < 0.60565363 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 2.9 total cpu time spent up to now is 116.9 secs total energy = -1603.24423069 Ry Harris-Foulkes estimate = -1603.26128025 Ry estimated scf accuracy < 0.09531445 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-05, avg # of iterations = 5.4 total cpu time spent up to now is 136.3 secs total energy = -1603.26288085 Ry Harris-Foulkes estimate = -1603.26374669 Ry estimated scf accuracy < 0.00280183 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-06, avg # of iterations = 9.8 total cpu time spent up to now is 169.1 secs total energy = -1603.26197226 Ry Harris-Foulkes estimate = -1603.26417931 Ry estimated scf accuracy < 0.00805553 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-06, avg # of iterations = 6.6 total cpu time spent up to now is 194.3 secs total energy = -1603.26161304 Ry Harris-Foulkes estimate = -1603.26571444 Ry estimated scf accuracy < 0.04007993 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-06, avg # of iterations = 7.0 total cpu time spent up to now is 216.4 secs total energy = -1603.26361282 Ry Harris-Foulkes estimate = -1603.26369711 Ry estimated scf accuracy < 0.00040658 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-07, avg # of iterations = 3.2 total cpu time spent up to now is 230.2 secs total energy = -1603.26365414 Ry Harris-Foulkes estimate = -1603.26365556 Ry estimated scf accuracy < 0.00000312 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-09, avg # of iterations = 5.1 total cpu time spent up to now is 256.7 secs total energy = -1603.26366183 Ry Harris-Foulkes estimate = -1603.26366388 Ry estimated scf accuracy < 0.00001333 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-09, avg # of iterations = 3.1 total cpu time spent up to now is 272.3 secs total energy = -1603.26366227 Ry Harris-Foulkes estimate = -1603.26366254 Ry estimated scf accuracy < 0.00000231 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 1.4 total cpu time spent up to now is 283.6 secs total energy = -1603.26366227 Ry Harris-Foulkes estimate = -1603.26366237 Ry estimated scf accuracy < 0.00000045 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-10, avg # of iterations = 3.9 total cpu time spent up to now is 299.7 secs total energy = -1603.26366232 Ry Harris-Foulkes estimate = -1603.26366234 Ry estimated scf accuracy < 0.00000015 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.79E-11, avg # of iterations = 2.9 total cpu time spent up to now is 312.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8271 PWs) bands (ev): -47.4715 -47.4715 -47.4559 -47.4559 -47.4559 -47.4559 -47.4447 -47.4447 -47.4447 -47.4447 -47.4446 -47.4446 -47.3134 -47.3134 -47.3098 -47.3098 -47.1725 -47.1725 -47.1721 -47.1721 -21.9294 -21.9294 -21.9286 -21.9286 -21.9268 -21.9268 -21.9099 -21.9099 -21.9042 -21.9042 -21.8855 -21.8855 -21.8805 -21.8805 -21.8762 -21.8762 -21.6885 -21.6885 -21.6433 -21.6433 -21.1493 -21.1493 -21.1429 -21.1429 -21.1352 -21.1352 -21.1294 -21.1294 -21.1184 -21.1184 -21.1088 -21.1088 -21.0856 -21.0856 -21.0762 -21.0762 -21.0644 -21.0644 -21.0486 -21.0486 -21.0475 -21.0475 -21.0439 -21.0439 -21.0344 -21.0344 -21.0142 -21.0142 -20.9285 -20.9285 -20.8960 -20.8960 -20.8309 -20.8309 -20.8298 -20.8298 -20.5068 -20.5068 -20.5065 -20.5065 2.1676 2.1676 4.0820 4.0820 4.0829 4.0829 5.0433 5.0433 5.0477 5.0477 5.4054 5.4054 5.4915 5.4915 7.4282 7.4282 9.5669 9.5669 10.1097 10.1097 10.6328 10.6328 10.6929 10.6929 11.3411 11.3411 11.4576 11.4576 11.4748 11.4748 11.4805 11.4805 11.5217 11.5217 11.9867 11.9867 11.9920 11.9920 12.0984 12.0984 12.5575 12.5575 12.5690 12.5690 12.6054 12.6054 12.6554 12.6554 13.6599 13.6599 13.7543 13.7543 14.1911 14.1911 14.1935 14.1935 14.2788 14.2788 14.4161 14.4161 14.4501 14.4501 14.4602 14.4602 14.9448 14.9448 14.9492 14.9492 15.1026 15.1026 15.2041 15.2041 15.2257 15.2257 15.4790 15.4790 16.4233 16.4233 16.4645 16.4645 16.8235 16.8235 17.3289 17.3289 17.3294 17.3294 17.3851 17.3851 17.4178 17.4178 17.6085 17.6085 17.6255 17.6255 17.7757 17.7757 17.8221 17.8221 17.8303 17.8303 17.8437 17.8437 18.0935 18.0935 18.1223 18.1223 18.2093 18.2093 18.2238 18.2238 18.2305 18.2305 18.4361 18.4361 18.4638 18.4638 18.6652 18.6652 18.7230 18.7230 18.7512 18.7512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2870 ( 8271 PWs) bands (ev): -47.4687 -47.4687 -47.4548 -47.4548 -47.4548 -47.4548 -47.4470 -47.4470 -47.4458 -47.4458 -47.4458 -47.4458 -47.3001 -47.3001 -47.2970 -47.2970 -47.1860 -47.1860 -47.1858 -47.1858 -21.9268 -21.9268 -21.9260 -21.9260 -21.9233 -21.9233 -21.9075 -21.9075 -21.9040 -21.9040 -21.8808 -21.8808 -21.8450 -21.8450 -21.8390 -21.8390 -21.6891 -21.6891 -21.6487 -21.6487 -21.1466 -21.1466 -21.1443 -21.1443 -21.1333 -21.1333 -21.1254 -21.1254 -21.1223 -21.1223 -21.0906 -21.0906 -21.0733 -21.0733 -21.0697 -21.0697 -21.0575 -21.0575 -21.0460 -21.0460 -21.0456 -21.0456 -21.0425 -21.0425 -21.0347 -21.0347 -21.0026 -21.0026 -20.9214 -20.9214 -20.8932 -20.8932 -20.8418 -20.8418 -20.8388 -20.8388 -20.5839 -20.5839 -20.5824 -20.5824 2.3946 2.3946 4.2121 4.2121 4.2128 4.2128 4.9915 4.9915 5.0301 5.0301 5.0338 5.0338 5.5362 5.5362 7.1347 7.1347 9.8105 9.8105 9.9538 9.9538 9.9853 9.9853 10.4454 10.4454 10.9338 10.9338 11.0019 11.0019 11.9862 11.9862 12.0834 12.0834 12.1219 12.1219 12.1452 12.1452 12.2794 12.2794 12.3090 12.3090 12.6554 12.6554 12.7049 12.7049 12.7345 12.7345 12.8556 12.8556 12.8600 12.8600 13.7810 13.7810 14.1216 14.1216 14.1221 14.1221 14.3491 14.3491 14.6633 14.6633 14.6709 14.6709 14.7195 14.7195 14.7320 14.7320 15.0115 15.0115 15.1361 15.1361 15.3333 15.3333 15.3333 15.3333 15.3334 15.3334 16.4605 16.4605 16.5010 16.5010 17.0273 17.0273 17.1667 17.1667 17.1723 17.1723 17.3220 17.3220 17.3503 17.3503 17.5616 17.5616 17.6208 17.6208 17.6394 17.6394 17.6979 17.6979 17.7018 17.7018 17.8359 17.8359 18.0402 18.0402 18.0623 18.0623 18.2169 18.2169 18.2302 18.2302 18.2940 18.2940 18.3056 18.3056 18.3294 18.3294 18.4659 18.4659 18.5138 18.5138 18.7023 18.7023 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0158 0.0158 0.0105 0.0105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5739 ( 8240 PWs) bands (ev): -47.4617 -47.4617 -47.4535 -47.4535 -47.4520 -47.4520 -47.4520 -47.4520 -47.4486 -47.4486 -47.4486 -47.4486 -47.2651 -47.2651 -47.2633 -47.2633 -47.2214 -47.2214 -47.2209 -47.2209 -21.9223 -21.9223 -21.9184 -21.9184 -21.9151 -21.9151 -21.9110 -21.9110 -21.9098 -21.9098 -21.8937 -21.8937 -21.7588 -21.7588 -21.7431 -21.7431 -21.7030 -21.7030 -21.6744 -21.6744 -21.1389 -21.1389 -21.1320 -21.1320 -21.1296 -21.1296 -21.1264 -21.1264 -21.1225 -21.1225 -21.0891 -21.0891 -21.0616 -21.0616 -21.0531 -21.0531 -21.0516 -21.0516 -21.0466 -21.0466 -21.0441 -21.0441 -21.0427 -21.0427 -20.9489 -20.9489 -20.9314 -20.9314 -20.9006 -20.9006 -20.8839 -20.8839 -20.8675 -20.8675 -20.8602 -20.8602 -20.7685 -20.7685 -20.7627 -20.7627 3.0404 3.0404 3.9901 3.9901 4.5423 4.5423 4.5424 4.5424 4.8819 4.8819 4.8837 4.8837 5.9175 5.9175 6.5026 6.5026 9.6455 9.6455 9.6749 9.6749 10.1053 10.1053 10.1439 10.1439 10.4963 10.4963 11.3607 11.3607 11.5080 11.5080 12.1301 12.1301 12.1934 12.1934 12.2334 12.2334 12.3117 12.3117 12.3415 12.3415 13.2278 13.2278 13.3013 13.3013 13.3203 13.3203 13.3780 13.3780 13.3853 13.3853 13.4535 13.4535 14.0797 14.0797 14.1229 14.1229 14.1302 14.1302 14.3232 14.3232 14.3400 14.3400 15.0330 15.0330 15.0385 15.0385 15.0403 15.0403 15.3017 15.3017 15.3040 15.3040 15.8030 15.8030 15.8135 15.8135 16.6981 16.6981 16.7284 16.7284 16.9162 16.9162 17.2085 17.2085 17.2124 17.2124 17.2581 17.2581 17.2706 17.2706 17.3733 17.3733 17.4356 17.4356 17.4448 17.4448 17.5259 17.5259 17.5315 17.5315 17.6741 17.6741 17.6905 17.6905 17.7187 17.7187 17.7230 17.7230 17.8524 17.8524 17.8536 17.8536 18.0177 18.0177 18.0312 18.0312 18.2910 18.2910 18.3674 18.3674 18.3762 18.3762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 8274 PWs) bands (ev): -47.4699 -47.4699 -47.4572 -47.4572 -47.4559 -47.4559 -47.4452 -47.4452 -47.4447 -47.4447 -47.4446 -47.4446 -47.3129 -47.3129 -47.3101 -47.3101 -47.1725 -47.1725 -47.1722 -47.1722 -21.9337 -21.9337 -21.9324 -21.9324 -21.9278 -21.9278 -21.9069 -21.9069 -21.9006 -21.9006 -21.8864 -21.8864 -21.8853 -21.8853 -21.8674 -21.8674 -21.6832 -21.6832 -21.6494 -21.6494 -21.1601 -21.1601 -21.1446 -21.1446 -21.1394 -21.1394 -21.1272 -21.1272 -21.1095 -21.1095 -21.1017 -21.1017 -21.0891 -21.0891 -21.0759 -21.0759 -21.0611 -21.0611 -21.0566 -21.0566 -21.0405 -21.0405 -21.0372 -21.0372 -21.0310 -21.0310 -21.0171 -21.0171 -20.9260 -20.9260 -20.9051 -20.9051 -20.8313 -20.8313 -20.8306 -20.8306 -20.5069 -20.5069 -20.5066 -20.5066 2.3902 2.3902 3.7497 3.7497 3.9760 3.9760 4.6594 4.6594 5.1516 5.1516 5.5516 5.5516 5.8061 5.8061 7.4285 7.4285 9.7538 9.7538 10.1845 10.1845 10.4918 10.4918 10.8208 10.8208 11.1418 11.1418 11.1620 11.1620 11.4584 11.4584 11.4877 11.4877 11.7739 11.7739 11.8386 11.8386 12.1784 12.1784 12.4901 12.4901 12.6041 12.6041 12.6836 12.6836 12.7626 12.7626 12.8309 12.8309 13.3623 13.3623 13.5492 13.5492 13.9597 13.9597 14.0750 14.0750 14.2110 14.2110 14.2199 14.2199 14.4954 14.4954 14.5070 14.5070 14.6168 14.6168 15.0487 15.0487 15.1007 15.1007 15.1970 15.1970 15.4532 15.4532 16.1286 16.1286 16.2941 16.2941 16.3715 16.3715 16.8182 16.8182 17.0185 17.0185 17.1080 17.1080 17.2676 17.2676 17.2870 17.2870 17.3822 17.3822 17.4412 17.4412 17.7303 17.7303 17.7412 17.7412 17.7724 17.7724 17.8902 17.8902 18.1063 18.1063 18.1490 18.1490 18.1773 18.1773 18.3244 18.3244 18.3857 18.3857 18.5055 18.5055 18.5772 18.5772 18.6494 18.6494 18.6602 18.6602 18.6719 18.6719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.5442 0.5442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2870 ( 8236 PWs) bands (ev): -47.4673 -47.4673 -47.4559 -47.4559 -47.4549 -47.4549 -47.4469 -47.4469 -47.4462 -47.4462 -47.4458 -47.4458 -47.2996 -47.2996 -47.2973 -47.2973 -47.1859 -47.1859 -47.1858 -47.1858 -21.9291 -21.9291 -21.9276 -21.9276 -21.9252 -21.9252 -21.9071 -21.9071 -21.9025 -21.9025 -21.8750 -21.8750 -21.8445 -21.8445 -21.8404 -21.8404 -21.6845 -21.6845 -21.6541 -21.6541 -21.1550 -21.1550 -21.1418 -21.1418 -21.1377 -21.1377 -21.1271 -21.1271 -21.1048 -21.1048 -21.0925 -21.0925 -21.0785 -21.0785 -21.0669 -21.0669 -21.0616 -21.0616 -21.0533 -21.0533 -21.0485 -21.0485 -21.0387 -21.0387 -21.0210 -21.0210 -21.0031 -21.0031 -20.9182 -20.9182 -20.9002 -20.9002 -20.8419 -20.8419 -20.8390 -20.8390 -20.5838 -20.5838 -20.5826 -20.5826 2.6107 2.6107 3.9080 3.9080 4.1067 4.1067 4.7380 4.7380 5.0232 5.0232 5.1754 5.1754 5.7879 5.7879 7.0621 7.0621 9.8521 9.8521 9.9391 9.9391 10.3362 10.3362 10.3596 10.3596 11.1805 11.1805 11.3760 11.3760 11.6033 11.6033 11.7417 11.7417 11.9948 11.9948 12.2238 12.2238 12.2439 12.2439 12.4186 12.4186 12.5248 12.5248 12.6666 12.6666 12.8926 12.8926 13.1493 13.1493 13.3765 13.3765 13.5015 13.5015 13.6939 13.6939 13.9392 13.9392 14.1814 14.1814 14.4540 14.4540 14.4818 14.4818 14.7603 14.7603 14.9262 14.9262 15.1947 15.1947 15.3104 15.3104 15.3485 15.3485 15.5109 15.5109 15.5827 15.5827 16.3482 16.3482 16.5419 16.5419 16.8752 16.8752 16.9196 16.9196 16.9927 16.9927 17.1075 17.1075 17.1376 17.1376 17.3991 17.3991 17.4223 17.4223 17.5283 17.5283 17.6280 17.6280 17.7063 17.7063 17.9733 17.9733 18.0157 18.0157 18.0501 18.0501 18.0954 18.0954 18.1823 18.1823 18.2661 18.2661 18.4393 18.4393 18.5292 18.5292 18.5919 18.5919 18.6233 18.6233 18.7464 18.7464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.5538 0.5538 0.1199 0.1199 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.5739 ( 8271 PWs) bands (ev): -47.4608 -47.4608 -47.4531 -47.4531 -47.4527 -47.4527 -47.4521 -47.4521 -47.4489 -47.4489 -47.4488 -47.4488 -47.2648 -47.2648 -47.2635 -47.2635 -47.2213 -47.2213 -47.2209 -47.2209 -21.9225 -21.9225 -21.9206 -21.9206 -21.9140 -21.9140 -21.9110 -21.9110 -21.9095 -21.9095 -21.8900 -21.8900 -21.7573 -21.7573 -21.7455 -21.7455 -21.7001 -21.7001 -21.6785 -21.6785 -21.1430 -21.1430 -21.1399 -21.1399 -21.1278 -21.1278 -21.1213 -21.1213 -21.1082 -21.1082 -21.0897 -21.0897 -21.0660 -21.0660 -21.0599 -21.0599 -21.0545 -21.0545 -21.0511 -21.0511 -21.0445 -21.0445 -21.0388 -21.0388 -20.9457 -20.9457 -20.9322 -20.9322 -20.8966 -20.8966 -20.8862 -20.8862 -20.8663 -20.8663 -20.8607 -20.8607 -20.7672 -20.7672 -20.7630 -20.7630 3.2342 3.2342 4.1184 4.1184 4.3250 4.3250 4.4838 4.4838 4.7653 4.7653 4.8178 4.8178 5.8864 5.8864 6.3832 6.3832 9.6488 9.6488 9.8513 9.8513 10.1844 10.1844 10.4268 10.4268 11.1384 11.1384 11.2009 11.2009 11.6484 11.6484 11.7953 11.7953 12.1678 12.1678 12.3061 12.3061 12.3791 12.3791 12.4356 12.4356 12.8000 12.8000 12.9081 12.9081 12.9721 12.9721 13.2624 13.2624 13.4251 13.4251 13.5777 13.5777 13.8466 13.8466 14.2128 14.2128 14.4042 14.4042 14.4897 14.4897 14.5622 14.5622 15.0400 15.0400 15.0597 15.0597 15.1016 15.1016 15.3719 15.3719 15.4031 15.4031 15.8619 15.8619 15.9496 15.9496 16.4723 16.4723 16.5042 16.5042 16.6819 16.6819 16.8540 16.8540 16.9315 16.9315 16.9881 16.9881 17.0587 17.0587 17.2271 17.2271 17.3305 17.3305 17.3653 17.3653 17.5131 17.5131 17.6027 17.6027 17.6953 17.6953 17.7494 17.7494 17.7974 17.7974 17.9397 17.9397 17.9645 17.9645 17.9874 17.9874 18.1477 18.1477 18.2644 18.2644 18.5475 18.5475 18.5663 18.5663 18.6939 18.6939 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9782 0.9782 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 8252 PWs) bands (ev): -47.4678 -47.4678 -47.4590 -47.4590 -47.4559 -47.4559 -47.4457 -47.4457 -47.4447 -47.4447 -47.4446 -47.4446 -47.3120 -47.3120 -47.3107 -47.3107 -47.1724 -47.1724 -47.1723 -47.1723 -21.9367 -21.9367 -21.9355 -21.9355 -21.9287 -21.9287 -21.9068 -21.9068 -21.8954 -21.8954 -21.8882 -21.8882 -21.8869 -21.8869 -21.8616 -21.8616 -21.6743 -21.6743 -21.6590 -21.6590 -21.1676 -21.1676 -21.1520 -21.1520 -21.1339 -21.1339 -21.1209 -21.1209 -21.1117 -21.1117 -21.1039 -21.1039 -21.0765 -21.0765 -21.0738 -21.0738 -21.0691 -21.0691 -21.0593 -21.0593 -21.0407 -21.0407 -21.0304 -21.0304 -21.0231 -21.0231 -21.0182 -21.0182 -20.9199 -20.9199 -20.9193 -20.9193 -20.8317 -20.8317 -20.8315 -20.8315 -20.5070 -20.5070 -20.5067 -20.5067 2.9862 2.9862 3.0109 3.0109 3.8900 3.8900 4.5155 4.5155 5.2107 5.2107 5.6440 5.6440 5.9995 5.9995 7.4287 7.4287 10.0479 10.0479 10.1710 10.1710 10.3370 10.3370 10.7751 10.7751 10.8309 10.8309 11.4163 11.4163 11.4740 11.4740 11.5084 11.5084 11.8722 11.8722 12.0085 12.0085 12.2577 12.2577 12.5684 12.5684 12.6030 12.6030 12.6800 12.6800 12.8477 12.8477 13.2615 13.2615 13.2816 13.2816 13.3586 13.3586 13.5641 13.5641 13.7944 13.7944 13.9700 13.9700 14.0415 14.0415 14.4079 14.4079 14.7324 14.7324 14.8618 14.8618 14.8790 14.8790 15.2005 15.2005 15.3558 15.3558 15.6493 15.6493 16.1279 16.1279 16.2672 16.2672 16.6240 16.6240 16.6823 16.6823 16.7605 16.7605 16.9702 16.9702 17.0630 17.0630 17.1504 17.1504 17.1800 17.1800 17.4976 17.4976 17.5464 17.5464 17.7317 17.7317 17.9054 17.9054 18.0599 18.0599 18.0640 18.0640 18.1256 18.1256 18.1650 18.1650 18.2458 18.2458 18.2799 18.2799 18.4145 18.4145 18.4892 18.4892 18.5370 18.5370 18.5473 18.5473 18.5720 18.5720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9704 0.9704 0.0504 0.0504 0.0060 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2870 ( 8270 PWs) bands (ev): -47.4656 -47.4656 -47.4574 -47.4574 -47.4549 -47.4549 -47.4469 -47.4469 -47.4466 -47.4466 -47.4458 -47.4458 -47.2990 -47.2990 -47.2979 -47.2979 -47.1859 -47.1859 -47.1859 -47.1859 -21.9315 -21.9315 -21.9281 -21.9281 -21.9268 -21.9268 -21.9085 -21.9085 -21.8996 -21.8996 -21.8698 -21.8698 -21.8436 -21.8436 -21.8422 -21.8422 -21.6766 -21.6766 -21.6629 -21.6629 -21.1614 -21.1614 -21.1439 -21.1439 -21.1375 -21.1375 -21.1207 -21.1207 -21.0983 -21.0983 -21.0914 -21.0914 -21.0803 -21.0803 -21.0695 -21.0695 -21.0647 -21.0647 -21.0583 -21.0583 -21.0539 -21.0539 -21.0303 -21.0303 -21.0139 -21.0139 -21.0015 -21.0015 -20.9136 -20.9136 -20.9096 -20.9096 -20.8421 -20.8421 -20.8392 -20.8392 -20.5835 -20.5835 -20.5829 -20.5829 3.1899 3.1899 3.2049 3.2049 4.0237 4.0237 4.6086 4.6086 5.0370 5.0370 5.3232 5.3232 5.9142 5.9142 6.9776 6.9776 9.9387 9.9387 10.0214 10.0214 10.3178 10.3178 10.9393 10.9393 10.9561 10.9561 11.1642 11.1642 11.4763 11.4763 11.9356 11.9356 12.2177 12.2177 12.2930 12.2930 12.3267 12.3267 12.5747 12.5747 12.5956 12.5956 12.6497 12.6497 12.7779 12.7779 12.8566 12.8566 13.2092 13.2092 13.2533 13.2533 13.8351 13.8351 13.8650 13.8650 14.1650 14.1650 14.2692 14.2692 14.3297 14.3297 14.8954 14.8954 15.0286 15.0286 15.2366 15.2366 15.3665 15.3665 15.5827 15.5827 15.7455 15.7455 15.8520 15.8520 15.9510 15.9510 16.6582 16.6582 16.6655 16.6655 16.7028 16.7028 16.7856 16.7856 16.9597 16.9597 17.1474 17.1474 17.2267 17.2267 17.2637 17.2637 17.4672 17.4672 17.5562 17.5562 17.6696 17.6696 17.9681 17.9681 17.9785 17.9785 18.0232 18.0232 18.1484 18.1484 18.2117 18.2117 18.2423 18.2423 18.3919 18.3919 18.5315 18.5315 18.5373 18.5373 18.6080 18.6080 18.6197 18.6197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0622 0.0622 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.5739 ( 8248 PWs) bands (ev): -47.4597 -47.4597 -47.4536 -47.4536 -47.4527 -47.4527 -47.4522 -47.4522 -47.4492 -47.4492 -47.4491 -47.4491 -47.2644 -47.2644 -47.2638 -47.2638 -47.2212 -47.2212 -47.2210 -47.2210 -21.9227 -21.9227 -21.9218 -21.9218 -21.9148 -21.9148 -21.9109 -21.9109 -21.9081 -21.9081 -21.8867 -21.8867 -21.7545 -21.7545 -21.7491 -21.7491 -21.6948 -21.6948 -21.6849 -21.6849 -21.1491 -21.1491 -21.1412 -21.1412 -21.1259 -21.1259 -21.1112 -21.1112 -21.0995 -21.0995 -21.0934 -21.0934 -21.0706 -21.0706 -21.0624 -21.0624 -21.0587 -21.0587 -21.0556 -21.0556 -21.0497 -21.0497 -21.0340 -21.0340 -20.9424 -20.9424 -20.9326 -20.9326 -20.8932 -20.8932 -20.8883 -20.8883 -20.8654 -20.8654 -20.8609 -20.8609 -20.7656 -20.7656 -20.7637 -20.7637 3.7347 3.7347 3.7611 3.7611 4.2844 4.2844 4.5646 4.5646 4.5672 4.5672 4.6905 4.6905 5.8648 5.8648 6.2789 6.2789 9.6896 9.6896 9.8736 9.8736 10.6391 10.6391 11.1176 11.1176 11.1872 11.1872 11.2890 11.2890 11.4728 11.4728 11.7288 11.7288 12.0346 12.0346 12.1347 12.1347 12.3746 12.3746 12.4480 12.4480 12.6182 12.6182 12.6557 12.6557 12.6778 12.6778 13.1842 13.1842 13.3721 13.3721 13.6024 13.6024 13.8620 13.8620 14.2642 14.2642 14.5316 14.5316 14.6341 14.6341 14.6459 14.6459 15.1016 15.1016 15.1539 15.1539 15.2761 15.2761 15.5708 15.5708 15.6459 15.6459 15.9271 15.9271 16.0624 16.0624 16.1159 16.1159 16.1567 16.1567 16.2159 16.2159 16.5763 16.5763 16.7876 16.7876 16.8159 16.8159 16.8952 16.8952 17.1812 17.1812 17.2204 17.2204 17.3149 17.3149 17.4299 17.4299 17.5695 17.5695 17.7558 17.7558 17.8304 17.8304 17.8391 17.8391 17.9142 17.9142 18.1133 18.1133 18.1140 18.1140 18.3096 18.3096 18.4206 18.4206 18.6465 18.6465 18.6994 18.6994 18.7518 18.7518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0055 0.0055 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 8265 PWs) bands (ev): -47.4679 -47.4679 -47.4582 -47.4582 -47.4568 -47.4568 -47.4454 -47.4454 -47.4448 -47.4448 -47.4447 -47.4447 -47.3120 -47.3120 -47.3108 -47.3108 -47.1724 -47.1724 -47.1723 -47.1723 -21.9359 -21.9359 -21.9351 -21.9351 -21.9303 -21.9303 -21.9040 -21.9040 -21.8985 -21.8985 -21.8883 -21.8883 -21.8865 -21.8865 -21.8611 -21.8611 -21.6743 -21.6743 -21.6591 -21.6591 -21.1676 -21.1676 -21.1520 -21.1520 -21.1345 -21.1345 -21.1211 -21.1211 -21.1109 -21.1109 -21.1027 -21.1027 -21.0822 -21.0822 -21.0727 -21.0727 -21.0685 -21.0685 -21.0536 -21.0536 -21.0412 -21.0412 -21.0324 -21.0324 -21.0276 -21.0276 -21.0143 -21.0143 -20.9232 -20.9232 -20.9162 -20.9162 -20.8318 -20.8318 -20.8315 -20.8315 -20.5070 -20.5070 -20.5067 -20.5067 2.8060 2.8060 3.4591 3.4591 3.5367 3.5367 4.5478 4.5478 5.3633 5.3633 5.5664 5.5664 5.9811 5.9811 7.4287 7.4287 10.0235 10.0235 10.2936 10.2936 10.3696 10.3696 10.7134 10.7134 10.7870 10.7870 11.0764 11.0764 11.4260 11.4260 11.5261 11.5261 12.1400 12.1400 12.1855 12.1855 12.2691 12.2691 12.4855 12.4855 12.7233 12.7233 12.8418 12.8418 12.8896 12.8896 13.0139 13.0139 13.1179 13.1179 13.3871 13.3871 13.6482 13.6482 13.8426 13.8426 13.9879 13.9879 14.0771 14.0771 14.1122 14.1122 14.7342 14.7342 14.8373 14.8373 14.9533 14.9533 15.1450 15.1450 15.5408 15.5408 15.8095 15.8095 16.1949 16.1949 16.2498 16.2498 16.3322 16.3322 16.5760 16.5760 16.6343 16.6343 17.1162 17.1162 17.2262 17.2262 17.3573 17.3573 17.3858 17.3858 17.4260 17.4260 17.5571 17.5571 17.6119 17.6119 17.8246 17.8246 17.8416 17.8416 17.9190 17.9190 18.0351 18.0351 18.0682 18.0682 18.2274 18.2274 18.2973 18.2973 18.3070 18.3070 18.4201 18.4201 18.4335 18.4335 18.6534 18.6534 18.7828 18.7828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3961 0.3961 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.2870 ( 8277 PWs) bands (ev): -47.4656 -47.4656 -47.4568 -47.4568 -47.4556 -47.4556 -47.4469 -47.4469 -47.4464 -47.4464 -47.4460 -47.4460 -47.2990 -47.2990 -47.2979 -47.2979 -47.1859 -47.1859 -47.1859 -47.1859 -21.9307 -21.9307 -21.9289 -21.9289 -21.9270 -21.9270 -21.9064 -21.9064 -21.9020 -21.9020 -21.8693 -21.8693 -21.8437 -21.8437 -21.8421 -21.8421 -21.6766 -21.6766 -21.6629 -21.6629 -21.1614 -21.1614 -21.1449 -21.1449 -21.1347 -21.1347 -21.1240 -21.1240 -21.0969 -21.0969 -21.0883 -21.0883 -21.0804 -21.0804 -21.0720 -21.0720 -21.0682 -21.0682 -21.0579 -21.0579 -21.0503 -21.0503 -21.0308 -21.0308 -21.0146 -21.0146 -21.0011 -21.0011 -20.9152 -20.9152 -20.9082 -20.9082 -20.8422 -20.8422 -20.8392 -20.8392 -20.5835 -20.5835 -20.5829 -20.5829 3.0124 3.0124 3.6369 3.6369 3.7043 3.7043 4.5904 4.5904 5.2120 5.2120 5.2514 5.2514 5.8968 5.8968 6.9842 6.9842 9.7893 9.7893 10.1586 10.1586 10.4540 10.4540 10.6561 10.6561 11.0293 11.0293 11.1947 11.1947 11.7123 11.7123 11.7554 11.7554 12.0561 12.0561 12.2022 12.2022 12.3434 12.3434 12.5691 12.5691 12.5935 12.5935 12.7047 12.7047 12.7905 12.7905 13.0282 13.0282 13.3401 13.3401 13.4020 13.4020 13.6918 13.6918 13.8101 13.8101 14.1039 14.1039 14.2497 14.2497 14.3052 14.3052 14.9794 14.9794 14.9861 14.9861 15.2112 15.2112 15.3179 15.3179 15.4777 15.4777 15.7745 15.7745 15.9201 15.9201 16.2376 16.2376 16.4382 16.4382 16.5134 16.5134 16.7719 16.7719 16.8933 16.8933 16.9381 16.9381 17.1113 17.1113 17.2274 17.2274 17.2868 17.2868 17.4859 17.4859 17.6297 17.6297 17.7464 17.7464 17.8379 17.8379 17.9597 17.9597 18.0123 18.0123 18.0668 18.0668 18.1395 18.1395 18.2007 18.2007 18.3322 18.3322 18.4258 18.4258 18.5585 18.5585 18.6655 18.6655 18.7565 18.7565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4846 0.4846 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.5739 ( 8245 PWs) bands (ev): -47.4598 -47.4598 -47.4532 -47.4532 -47.4526 -47.4526 -47.4526 -47.4526 -47.4491 -47.4491 -47.4491 -47.4491 -47.2644 -47.2644 -47.2638 -47.2638 -47.2212 -47.2212 -47.2210 -47.2210 -21.9228 -21.9228 -21.9218 -21.9218 -21.9138 -21.9138 -21.9116 -21.9116 -21.9085 -21.9085 -21.8865 -21.8865 -21.7545 -21.7545 -21.7491 -21.7491 -21.6947 -21.6947 -21.6850 -21.6850 -21.1493 -21.1493 -21.1414 -21.1414 -21.1251 -21.1251 -21.1121 -21.1121 -21.0989 -21.0989 -21.0925 -21.0925 -21.0714 -21.0714 -21.0629 -21.0629 -21.0590 -21.0590 -21.0549 -21.0549 -21.0498 -21.0498 -21.0340 -21.0340 -20.9424 -20.9424 -20.9325 -20.9325 -20.8935 -20.8935 -20.8878 -20.8878 -20.8656 -20.8656 -20.8609 -20.8609 -20.7656 -20.7656 -20.7637 -20.7637 3.5882 3.5882 4.1204 4.1204 4.1345 4.1345 4.3696 4.3696 4.6401 4.6401 4.7406 4.7406 5.8663 5.8663 6.2842 6.2842 9.7433 9.7433 10.1868 10.1868 10.3372 10.3372 10.5973 10.5973 11.1811 11.1811 11.3075 11.3075 11.7396 11.7396 11.9985 11.9985 12.0592 12.0592 12.2743 12.2743 12.3518 12.3518 12.4546 12.4546 12.5518 12.5518 12.7169 12.7169 12.7462 12.7462 12.8985 12.8985 13.2129 13.2129 13.5239 13.5239 14.3104 14.3104 14.3297 14.3297 14.4477 14.4477 14.4808 14.4808 14.6954 14.6954 15.1102 15.1102 15.1738 15.1738 15.3016 15.3016 15.3629 15.3629 15.6085 15.6085 15.6445 15.6445 15.8428 15.8428 16.3172 16.3172 16.4227 16.4227 16.5005 16.5005 16.5999 16.5999 16.7695 16.7695 16.9304 16.9304 17.0211 17.0211 17.1474 17.1474 17.1615 17.1615 17.1671 17.1671 17.3832 17.3832 17.5190 17.5190 17.5745 17.5745 17.7273 17.7273 17.7465 17.7465 17.8160 17.8160 18.2500 18.2500 18.3267 18.3267 18.3893 18.3893 18.4261 18.4261 18.6241 18.6241 18.6710 18.6710 18.7464 18.7464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0619 0.0619 0.0229 0.0229 0.0154 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2500-0.4330 0.2870 ( 8277 PWs) bands (ev): -47.4656 -47.4656 -47.4568 -47.4568 -47.4556 -47.4556 -47.4469 -47.4469 -47.4464 -47.4464 -47.4460 -47.4460 -47.2990 -47.2990 -47.2979 -47.2979 -47.1859 -47.1859 -47.1859 -47.1859 -21.9307 -21.9307 -21.9289 -21.9289 -21.9270 -21.9270 -21.9064 -21.9064 -21.9020 -21.9020 -21.8693 -21.8693 -21.8437 -21.8437 -21.8421 -21.8421 -21.6766 -21.6766 -21.6629 -21.6629 -21.1614 -21.1614 -21.1449 -21.1449 -21.1347 -21.1347 -21.1240 -21.1240 -21.0969 -21.0969 -21.0883 -21.0883 -21.0804 -21.0804 -21.0720 -21.0720 -21.0682 -21.0682 -21.0579 -21.0579 -21.0503 -21.0503 -21.0308 -21.0308 -21.0146 -21.0146 -21.0011 -21.0011 -20.9152 -20.9152 -20.9082 -20.9082 -20.8422 -20.8422 -20.8392 -20.8392 -20.5835 -20.5835 -20.5829 -20.5829 3.0124 3.0124 3.6369 3.6369 3.7043 3.7043 4.5904 4.5904 5.2120 5.2120 5.2514 5.2514 5.8968 5.8968 6.9842 6.9842 9.7893 9.7893 10.1586 10.1586 10.4540 10.4540 10.6561 10.6561 11.0293 11.0293 11.1947 11.1947 11.7123 11.7123 11.7554 11.7554 12.0561 12.0561 12.2022 12.2022 12.3434 12.3434 12.5691 12.5691 12.5935 12.5935 12.7047 12.7047 12.7905 12.7905 13.0282 13.0282 13.3401 13.3401 13.4020 13.4020 13.6918 13.6918 13.8101 13.8101 14.1039 14.1039 14.2497 14.2497 14.3052 14.3052 14.9795 14.9795 14.9861 14.9861 15.2112 15.2112 15.3179 15.3179 15.4778 15.4778 15.7745 15.7745 15.9201 15.9201 16.2376 16.2376 16.4382 16.4382 16.5134 16.5134 16.7719 16.7719 16.8933 16.8933 16.9381 16.9381 17.1113 17.1113 17.2274 17.2274 17.2868 17.2868 17.4859 17.4859 17.6297 17.6297 17.7464 17.7464 17.8379 17.8379 17.9597 17.9597 18.0123 18.0123 18.0668 18.0668 18.1395 18.1395 18.2007 18.2007 18.3322 18.3322 18.4258 18.4258 18.5585 18.5585 18.6655 18.6655 18.7565 18.7565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4846 0.4846 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2500-0.4330 0.5739 ( 8245 PWs) bands (ev): -47.4598 -47.4598 -47.4532 -47.4532 -47.4526 -47.4526 -47.4526 -47.4526 -47.4491 -47.4491 -47.4491 -47.4491 -47.2644 -47.2644 -47.2638 -47.2638 -47.2212 -47.2212 -47.2210 -47.2210 -21.9228 -21.9228 -21.9218 -21.9218 -21.9138 -21.9138 -21.9116 -21.9116 -21.9085 -21.9085 -21.8865 -21.8865 -21.7545 -21.7545 -21.7491 -21.7491 -21.6947 -21.6947 -21.6850 -21.6850 -21.1493 -21.1493 -21.1414 -21.1414 -21.1251 -21.1251 -21.1121 -21.1121 -21.0989 -21.0989 -21.0925 -21.0925 -21.0714 -21.0714 -21.0629 -21.0629 -21.0590 -21.0590 -21.0549 -21.0549 -21.0498 -21.0498 -21.0340 -21.0340 -20.9424 -20.9424 -20.9325 -20.9325 -20.8935 -20.8935 -20.8878 -20.8878 -20.8656 -20.8656 -20.8609 -20.8609 -20.7656 -20.7656 -20.7637 -20.7637 3.5882 3.5882 4.1204 4.1204 4.1345 4.1345 4.3696 4.3696 4.6401 4.6401 4.7406 4.7406 5.8663 5.8663 6.2842 6.2842 9.7433 9.7433 10.1868 10.1868 10.3372 10.3372 10.5973 10.5973 11.1811 11.1811 11.3075 11.3075 11.7396 11.7396 11.9985 11.9985 12.0592 12.0592 12.2743 12.2743 12.3518 12.3518 12.4546 12.4546 12.5518 12.5518 12.7169 12.7169 12.7462 12.7462 12.8984 12.8984 13.2129 13.2129 13.5239 13.5239 14.3104 14.3104 14.3297 14.3297 14.4477 14.4477 14.4808 14.4808 14.6954 14.6954 15.1102 15.1102 15.1738 15.1738 15.3017 15.3017 15.3630 15.3630 15.6085 15.6085 15.6445 15.6445 15.8428 15.8428 16.3172 16.3172 16.4227 16.4227 16.5005 16.5005 16.5999 16.5999 16.7695 16.7695 16.9304 16.9304 17.0211 17.0211 17.1474 17.1474 17.1615 17.1615 17.1671 17.1671 17.3832 17.3832 17.5190 17.5190 17.5745 17.5745 17.7273 17.7273 17.7465 17.7465 17.8160 17.8160 18.2500 18.2500 18.3267 18.3267 18.3893 18.3893 18.4261 18.4261 18.6241 18.6241 18.6710 18.6710 18.7464 18.7464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0619 0.0619 0.0229 0.0229 0.0154 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 17.1105 ev ! total energy = -1603.26366232 Ry Harris-Foulkes estimate = -1603.26366233 Ry estimated scf accuracy < 8.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -514.69353829 Ry hartree contribution = 349.78838959 Ry xc contribution = -283.89608343 Ry ewald contribution = -1154.46146064 Ry smearing contrib. (-TS) = -0.00096955 Ry convergence has been achieved in 15 iterations Writing output data file V5As3C.save init_run : 5.72s CPU 5.91s WALL ( 1 calls) electrons : 293.46s CPU 297.45s WALL ( 1 calls) Called by init_run: wfcinit : 4.90s CPU 5.00s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 260.33s CPU 262.33s WALL ( 15 calls) sum_band : 29.59s CPU 30.69s WALL ( 15 calls) v_of_rho : 0.42s CPU 0.42s WALL ( 16 calls) v_h : 0.04s CPU 0.04s WALL ( 16 calls) v_xc : 0.38s CPU 0.38s WALL ( 16 calls) newd : 2.82s CPU 3.64s WALL ( 16 calls) mix_rho : 0.25s CPU 0.25s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.19s WALL ( 434 calls) cegterg : 257.08s CPU 258.96s WALL ( 210 calls) Called by sum_band: sum_band:bec : 3.08s CPU 3.07s WALL ( 210 calls) addusdens : 1.38s CPU 2.17s WALL ( 15 calls) Called by *egterg: h_psi : 125.54s CPU 127.28s WALL ( 1193 calls) s_psi : 14.84s CPU 14.72s WALL ( 1193 calls) g_psi : 0.17s CPU 0.12s WALL ( 969 calls) cdiaghg : 98.42s CPU 98.60s WALL ( 1179 calls) cegterg:over : 9.92s CPU 10.00s WALL ( 969 calls) cegterg:upda : 5.94s CPU 6.03s WALL ( 969 calls) cegterg:last : 2.35s CPU 2.34s WALL ( 216 calls) cdiaghg:chol : 5.03s CPU 5.04s WALL ( 1179 calls) cdiaghg:inve : 4.18s CPU 4.18s WALL ( 1179 calls) cdiaghg:para : 8.38s CPU 8.30s WALL ( 2358 calls) Called by h_psi: h_psi:vloc : 101.31s CPU 102.96s WALL ( 1193 calls) h_psi:vnl : 24.03s CPU 24.14s WALL ( 1193 calls) add_vuspsi : 12.10s CPU 12.22s WALL ( 1193 calls) General routines calbec : 15.99s CPU 16.00s WALL ( 1403 calls) fft : 0.89s CPU 0.96s WALL ( 480 calls) ffts : 0.06s CPU 0.05s WALL ( 124 calls) fftw : 108.76s CPU 110.45s WALL ( 578208 calls) interpolate : 0.30s CPU 0.31s WALL ( 124 calls) Parallel routines fft_scatter : 74.94s CPU 76.05s WALL ( 578812 calls) PWSCF : 5m 7.09s CPU 5m20.81s WALL This run was terminated on: 5:53:54 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=