Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:22:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 115 94 25 9140 6857 941 Max 116 95 26 9148 6885 946 Sum 4157 3419 915 329123 247379 33937 bravais-lattice index = 14 lattice parameter (alat) = 12.3286 a.u. unit-cell volume = 3340.9083 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.328572 celldm(2)= 1.058093 celldm(3)= 1.685009 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 1.058093 0.000000 ) a(3) = ( 0.000000 0.000000 1.685009 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.945096 -0.000000 ) b(3) = ( 0.000000 0.000000 0.593469 ) PseudoPot. # 1 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 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 Na 9.00 22.98980 Na( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.1978229), wk = 0.0740741 k( 3) = ( 0.0000000 0.3150321 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3150321 0.1978229), wk = 0.0740741 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.1978229), wk = 0.1481481 k( 7) = ( 0.3333333 0.3150321 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3150321 0.1978229), wk = 0.1481481 k( 9) = ( 0.0000000 0.3150321 -0.1978229), wk = 0.0740741 k( 10) = ( -0.3333333 0.3150321 -0.1978229), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 10) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 329123 G-vectors FFT dimensions: ( 72, 75, 120) Smooth grid: 247379 G-vectors FFT dimensions: ( 72, 72, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.30 Mb ( 1720, 164) NL pseudopotentials 9.66 Mb ( 860, 736) Each V/rho on FFT grid 0.33 Mb ( 21600) Each G-vector array 0.07 Mb ( 9141) G-vector shells 0.03 Mb ( 4560) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 17.22 Mb ( 1720, 656) Each subspace H/S matrix 0.41 Mb ( 164, 164) Each matrix 3.68 Mb ( 736, 2, 164) Arrays for rho mixing 2.64 Mb ( 21600, 8) Initial potential from superposition of free atoms starting charge 135.97166, renormalised to 136.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 10.7 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.0 total cpu time spent up to now is 57.1 secs total energy = -670.45039974 Ry Harris-Foulkes estimate = -670.62580747 Ry estimated scf accuracy < 0.46885156 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-04, avg # of iterations = 3.6 total cpu time spent up to now is 81.0 secs total energy = -670.45727584 Ry Harris-Foulkes estimate = -670.57477195 Ry estimated scf accuracy < 0.19723812 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-04, avg # of iterations = 5.4 total cpu time spent up to now is 108.8 secs total energy = -670.50892780 Ry Harris-Foulkes estimate = -670.54891169 Ry estimated scf accuracy < 0.09187285 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.76E-05, avg # of iterations = 2.3 total cpu time spent up to now is 130.6 secs total energy = -670.52623269 Ry Harris-Foulkes estimate = -670.52907709 Ry estimated scf accuracy < 0.00567053 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.17E-06, avg # of iterations = 7.5 total cpu time spent up to now is 163.0 secs total energy = -670.52791214 Ry Harris-Foulkes estimate = -670.52821347 Ry estimated scf accuracy < 0.00064079 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-07, avg # of iterations = 2.4 total cpu time spent up to now is 185.6 secs total energy = -670.52806108 Ry Harris-Foulkes estimate = -670.52807871 Ry estimated scf accuracy < 0.00003973 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 3.3 total cpu time spent up to now is 211.0 secs total energy = -670.52806795 Ry Harris-Foulkes estimate = -670.52808243 Ry estimated scf accuracy < 0.00004797 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 2.5 total cpu time spent up to now is 231.6 secs total energy = -670.52807595 Ry Harris-Foulkes estimate = -670.52807630 Ry estimated scf accuracy < 0.00000245 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-09, avg # of iterations = 3.0 total cpu time spent up to now is 253.4 secs total energy = -670.52807649 Ry Harris-Foulkes estimate = -670.52807646 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-11, avg # of iterations = 3.2 total cpu time spent up to now is 278.3 secs total energy = -670.52807652 Ry Harris-Foulkes estimate = -670.52807652 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-11, avg # of iterations = 3.0 total cpu time spent up to now is 300.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 30883 PWs) bands (ev): -45.9708 -45.9708 -45.9707 -45.9707 -45.9704 -45.9704 -45.9703 -45.9703 -18.0230 -18.0230 -18.0229 -18.0229 -18.0198 -18.0198 -18.0196 -18.0196 -17.8516 -17.8516 -17.8515 -17.8515 -17.8493 -17.8493 -17.8492 -17.8492 -17.8357 -17.8357 -17.8356 -17.8356 -17.8301 -17.8301 -17.8299 -17.8299 -9.2313 -9.2313 -8.8399 -8.8399 -8.1981 -8.1981 -7.3763 -7.3763 -6.8971 -6.8971 -6.7335 -6.7335 -6.4776 -6.4776 -6.4155 -6.4155 -5.4467 -5.4467 -5.3921 -5.3921 -4.9018 -4.9018 -4.4072 -4.4072 -4.0080 -4.0080 -3.8117 -3.8117 -3.4425 -3.4425 -3.2534 -3.2534 -2.7433 -2.7433 -2.1849 -2.1849 -1.7612 -1.7612 -0.7333 -0.7333 0.2769 0.2769 0.3775 0.3775 0.4706 0.4706 0.4988 0.4988 0.9431 0.9431 1.0934 1.0934 1.2570 1.2570 1.3517 1.3517 1.4397 1.4397 1.8295 1.8295 1.8936 1.8936 2.2151 2.2151 2.5932 2.5932 2.7712 2.7712 2.8403 2.8403 2.8914 2.8914 2.9417 2.9417 2.9788 2.9788 3.2746 3.2746 3.6582 3.6582 3.7014 3.7014 3.7370 3.7370 3.8692 3.8692 4.1811 4.1811 4.4401 4.4401 4.4405 4.4405 4.4629 4.4629 4.7418 4.7418 4.7672 4.7672 4.8285 4.8285 4.8555 4.8555 4.9168 4.9168 7.0776 7.0776 7.1781 7.1781 7.2073 7.2073 7.3781 7.3781 7.6205 7.6205 7.7262 7.7262 7.7522 7.7522 7.8485 7.8485 7.9989 7.9989 8.2516 8.2516 8.2565 8.2565 8.3984 8.3984 8.7101 8.7101 8.8739 8.8739 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1978 ( 30914 PWs) bands (ev): -45.9708 -45.9708 -45.9707 -45.9707 -45.9704 -45.9704 -45.9703 -45.9703 -18.0230 -18.0230 -18.0229 -18.0229 -18.0198 -18.0198 -18.0197 -18.0197 -17.8516 -17.8516 -17.8515 -17.8515 -17.8493 -17.8493 -17.8492 -17.8492 -17.8357 -17.8357 -17.8356 -17.8356 -17.8301 -17.8301 -17.8300 -17.8300 -9.1640 -9.1640 -8.9847 -8.9847 -7.9668 -7.9668 -7.5771 -7.5771 -6.8672 -6.8672 -6.7843 -6.7843 -6.4627 -6.4627 -6.4316 -6.4316 -5.2876 -5.2876 -5.2367 -5.2367 -4.9835 -4.9835 -4.6799 -4.6799 -3.9599 -3.9599 -3.8618 -3.8618 -3.1935 -3.1935 -3.1380 -3.1380 -2.8738 -2.8738 -2.6653 -2.6653 -1.1743 -1.1743 -0.6234 -0.6234 -0.1239 -0.1239 0.0567 0.0567 0.5954 0.5954 0.7391 0.7391 0.8108 0.8108 1.0149 1.0149 1.3962 1.3962 1.4487 1.4487 1.6097 1.6097 1.6366 1.6366 1.7897 1.7897 2.1380 2.1380 2.6174 2.6174 2.7237 2.7237 2.7862 2.7862 2.9272 2.9272 3.1880 3.1880 3.2232 3.2232 3.4643 3.4643 3.5358 3.5358 3.6905 3.6905 3.7569 3.7569 3.9970 3.9970 4.0825 4.0825 4.0912 4.0912 4.3123 4.3123 4.3501 4.3501 4.4065 4.4065 4.8259 4.8259 4.8531 4.8531 5.1632 5.1632 5.2790 5.2790 6.9106 6.9106 7.0679 7.0679 7.2222 7.2222 7.2403 7.2403 7.4523 7.4523 7.7747 7.7747 7.8863 7.8863 7.9423 7.9423 8.0350 8.0350 8.1667 8.1667 8.2663 8.2663 8.5110 8.5110 8.6531 8.6531 8.8382 8.8382 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3150-0.0000 ( 30908 PWs) bands (ev): -45.9708 -45.9708 -45.9707 -45.9707 -45.9704 -45.9704 -45.9703 -45.9703 -18.0230 -18.0230 -18.0229 -18.0229 -18.0199 -18.0199 -18.0197 -18.0197 -17.8516 -17.8516 -17.8515 -17.8515 -17.8494 -17.8494 -17.8493 -17.8493 -17.8357 -17.8357 -17.8356 -17.8356 -17.8301 -17.8301 -17.8300 -17.8300 -9.1374 -9.1374 -8.9418 -8.9418 -8.0518 -8.0518 -7.6804 -7.6804 -6.6970 -6.6970 -6.4607 -6.4607 -6.4296 -6.4296 -6.3219 -6.3219 -6.1346 -6.1346 -5.5907 -5.5907 -4.6982 -4.6982 -4.0920 -4.0920 -3.9596 -3.9596 -3.9053 -3.9053 -3.8614 -3.8614 -3.3275 -3.3275 -2.5268 -2.5268 -2.0168 -2.0168 -1.3417 -1.3417 -0.5103 -0.5103 0.1203 0.1203 0.3037 0.3037 0.5287 0.5287 0.7053 0.7053 0.7479 0.7479 1.2569 1.2569 1.3157 1.3157 1.4197 1.4197 1.4311 1.4311 1.5203 1.5203 1.9407 1.9407 2.1883 2.1883 2.5189 2.5189 2.6186 2.6186 2.6724 2.6724 2.8038 2.8038 2.8904 2.8904 3.0688 3.0688 3.3420 3.3420 3.3834 3.3834 3.7108 3.7108 3.8098 3.8098 3.9874 3.9874 4.0196 4.0196 4.2265 4.2265 4.2986 4.2986 4.4415 4.4415 4.6750 4.6750 4.7375 4.7375 4.7973 4.7973 5.2629 5.2629 5.3379 5.3379 6.7695 6.7695 6.9077 6.9077 7.1723 7.1723 7.2896 7.2896 7.5735 7.5735 7.6863 7.6863 7.7400 7.7400 7.8878 7.8878 7.9367 7.9367 8.0295 8.0295 8.2612 8.2612 8.3809 8.3809 8.6315 8.6315 8.7643 8.7643 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3150 0.1978 ( 30911 PWs) bands (ev): -45.9708 -45.9708 -45.9707 -45.9707 -45.9704 -45.9704 -45.9703 -45.9703 -18.0230 -18.0230 -18.0229 -18.0229 -18.0199 -18.0199 -18.0197 -18.0197 -17.8516 -17.8516 -17.8515 -17.8515 -17.8494 -17.8494 -17.8493 -17.8493 -17.8357 -17.8357 -17.8356 -17.8356 -17.8301 -17.8301 -17.8299 -17.8299 -9.0960 -9.0960 -9.0000 -9.0000 -7.9588 -7.9588 -7.7766 -7.7766 -6.6191 -6.6191 -6.4530 -6.4530 -6.4378 -6.4378 -6.4371 -6.4371 -5.9940 -5.9940 -5.7289 -5.7289 -4.5230 -4.5230 -4.1745 -4.1745 -3.9356 -3.9356 -3.8866 -3.8866 -3.8636 -3.8636 -3.5337 -3.5337 -2.3354 -2.3354 -2.0295 -2.0295 -1.2827 -1.2827 -0.8165 -0.8165 0.2651 0.2651 0.5572 0.5572 0.6160 0.6160 0.7221 0.7221 0.8060 0.8060 1.0672 1.0672 1.2753 1.2753 1.2875 1.2875 1.3529 1.3529 1.4440 1.4440 1.9157 1.9157 2.0861 2.0861 2.4903 2.4903 2.6943 2.6943 2.7794 2.7794 2.8077 2.8077 3.0704 3.0704 3.1921 3.1921 3.2606 3.2606 3.3507 3.3507 3.8392 3.8392 3.8948 3.8948 3.9508 3.9508 4.0148 4.0148 4.1745 4.1745 4.3399 4.3399 4.4125 4.4125 4.5833 4.5833 4.6329 4.6329 4.8433 4.8433 5.1039 5.1039 5.4364 5.4364 6.7781 6.7781 6.9363 6.9363 7.1629 7.1629 7.2671 7.2671 7.4278 7.4278 7.6107 7.6107 7.7318 7.7318 7.8436 7.8436 7.9498 7.9498 8.0308 8.0308 8.3084 8.3084 8.4654 8.4654 8.7444 8.7444 8.7716 8.7716 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 30910 PWs) bands (ev): -45.9707 -45.9707 -45.9706 -45.9706 -45.9705 -45.9705 -45.9704 -45.9704 -18.0222 -18.0222 -18.0221 -18.0221 -18.0206 -18.0206 -18.0205 -18.0205 -17.8512 -17.8512 -17.8511 -17.8511 -17.8501 -17.8501 -17.8500 -17.8500 -17.8341 -17.8341 -17.8340 -17.8340 -17.8314 -17.8314 -17.8312 -17.8312 -8.9124 -8.9124 -8.5075 -8.5075 -8.0026 -8.0026 -7.9292 -7.9292 -7.5302 -7.5302 -7.2171 -7.2171 -7.0408 -7.0408 -6.0832 -6.0832 -5.6737 -5.6737 -5.3926 -5.3926 -4.3792 -4.3792 -4.2771 -4.2771 -4.1133 -4.1133 -3.3782 -3.3782 -2.6199 -2.6199 -2.6049 -2.6049 -2.0827 -2.0827 -1.7336 -1.7336 -1.5445 -1.5445 -0.6256 -0.6256 -0.1140 -0.1140 0.2159 0.2159 0.2458 0.2458 0.4521 0.4521 0.7753 0.7753 0.8102 0.8102 0.8327 0.8327 1.0355 1.0355 1.1632 1.1632 1.5132 1.5132 1.7350 1.7350 1.8529 1.8529 2.0103 2.0103 2.0716 2.0716 2.2612 2.2612 2.5116 2.5116 2.6863 2.6863 3.0260 3.0260 3.1377 3.1377 3.3126 3.3126 3.4776 3.4776 3.5620 3.5620 4.0525 4.0525 4.3754 4.3754 4.5830 4.5830 4.7364 4.7364 4.8017 4.8017 4.8388 4.8388 4.8988 4.8988 4.9213 4.9213 4.9459 4.9459 5.1129 5.1129 6.9700 6.9700 7.1196 7.1196 7.5477 7.5477 7.5644 7.5644 7.9072 7.9072 7.9276 7.9276 7.9730 7.9730 8.1174 8.1174 8.3203 8.3203 8.3321 8.3321 8.5146 8.5146 8.7228 8.7228 8.8076 8.8076 8.8644 8.8644 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.1978 ( 30902 PWs) bands (ev): -45.9707 -45.9707 -45.9706 -45.9706 -45.9705 -45.9705 -45.9704 -45.9704 -18.0222 -18.0222 -18.0221 -18.0221 -18.0206 -18.0206 -18.0205 -18.0205 -17.8512 -17.8512 -17.8511 -17.8511 -17.8501 -17.8501 -17.8499 -17.8499 -17.8341 -17.8341 -17.8340 -17.8340 -17.8313 -17.8313 -17.8312 -17.8312 -8.8446 -8.8446 -8.6614 -8.6614 -7.9353 -7.9353 -7.7650 -7.7650 -7.6515 -7.6515 -7.2638 -7.2638 -6.9204 -6.9204 -6.4530 -6.4530 -5.2787 -5.2787 -5.1462 -5.1462 -4.7419 -4.7419 -4.6679 -4.6679 -3.6403 -3.6403 -3.1129 -3.1129 -3.0966 -3.0966 -2.6357 -2.6357 -2.0853 -2.0853 -1.7327 -1.7327 -1.2139 -1.2139 -0.6456 -0.6456 -0.1420 -0.1420 -0.1125 -0.1125 0.2432 0.2432 0.4802 0.4802 0.7047 0.7047 0.8062 0.8062 0.9982 0.9982 1.1258 1.1258 1.2279 1.2279 1.3771 1.3771 1.4932 1.4932 1.7689 1.7689 2.1049 2.1049 2.2531 2.2531 2.3489 2.3489 2.6855 2.6855 3.0115 3.0115 3.1835 3.1835 3.2907 3.2907 3.2952 3.2952 3.3573 3.3573 3.5048 3.5048 3.7291 3.7291 3.9811 3.9811 4.5725 4.5725 4.6188 4.6188 4.6786 4.6786 4.7177 4.7177 4.8118 4.8118 5.0118 5.0118 5.0946 5.0946 5.1522 5.1522 7.1798 7.1798 7.4182 7.4182 7.5869 7.5869 7.7480 7.7480 7.7902 7.7902 7.8538 7.8538 7.9933 7.9933 8.2071 8.2071 8.2418 8.2418 8.2972 8.2972 8.4603 8.4603 8.4907 8.4907 8.8759 8.8760 8.9029 8.9029 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3150-0.0000 ( 30973 PWs) bands (ev): -45.9707 -45.9707 -45.9706 -45.9706 -45.9705 -45.9705 -45.9704 -45.9704 -18.0223 -18.0223 -18.0222 -18.0222 -18.0207 -18.0207 -18.0206 -18.0206 -17.8512 -17.8512 -17.8511 -17.8511 -17.8501 -17.8501 -17.8500 -17.8500 -17.8341 -17.8341 -17.8340 -17.8340 -17.8313 -17.8313 -17.8312 -17.8312 -8.8214 -8.8214 -8.6251 -8.6251 -7.8622 -7.8622 -7.8010 -7.8010 -7.6259 -7.6259 -7.4814 -7.4814 -6.7616 -6.7616 -6.3326 -6.3326 -5.6494 -5.6494 -5.5170 -5.5170 -4.4158 -4.4158 -4.3673 -4.3673 -3.9351 -3.9351 -3.6195 -3.6195 -2.4537 -2.4537 -2.3363 -2.3363 -2.1297 -2.1297 -1.8620 -1.8620 -1.0231 -1.0231 -0.4789 -0.4789 -0.1420 -0.1420 -0.0237 -0.0237 0.3404 0.3404 0.6619 0.6619 0.7559 0.7559 0.7952 0.7952 0.8873 0.8873 1.0304 1.0304 1.1850 1.1850 1.4136 1.4136 1.4654 1.4654 1.9401 1.9401 2.0164 2.0164 2.0760 2.0760 2.3161 2.3161 2.4414 2.4414 2.5920 2.5920 2.8238 2.8238 3.3565 3.3565 3.4856 3.4856 3.5256 3.5256 3.5558 3.5558 3.9469 3.9469 4.2272 4.2272 4.3567 4.3567 4.4883 4.4883 4.6083 4.6083 4.6227 4.6227 4.8174 4.8174 4.9006 4.9006 5.1064 5.1064 5.1345 5.1345 6.9238 6.9238 7.1456 7.1456 7.3547 7.3547 7.4158 7.4158 7.6555 7.6555 7.8869 7.8869 8.1211 8.1211 8.2247 8.2247 8.2865 8.2865 8.3639 8.3639 8.4390 8.4390 8.9313 8.9313 8.9507 8.9507 8.9888 8.9888 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3150 0.1978 ( 30961 PWs) bands (ev): -45.9707 -45.9707 -45.9706 -45.9706 -45.9705 -45.9705 -45.9704 -45.9704 -18.0222 -18.0222 -18.0221 -18.0221 -18.0207 -18.0207 -18.0206 -18.0206 -17.8512 -17.8512 -17.8511 -17.8511 -17.8501 -17.8501 -17.8501 -17.8501 -17.8341 -17.8341 -17.8340 -17.8340 -17.8314 -17.8314 -17.8313 -17.8313 -8.7778 -8.7778 -8.6798 -8.6798 -7.9240 -7.9240 -7.8154 -7.8154 -7.5509 -7.5509 -7.3491 -7.3491 -6.8268 -6.8268 -6.5848 -6.5848 -5.3587 -5.3587 -5.2969 -5.2969 -4.7186 -4.7186 -4.6970 -4.6970 -3.5579 -3.5579 -3.3605 -3.3605 -2.8680 -2.8680 -2.7063 -2.7063 -1.7877 -1.7877 -1.5213 -1.5213 -1.1408 -1.1408 -0.7506 -0.7506 -0.0302 -0.0302 0.0779 0.0779 0.4256 0.4256 0.5535 0.5535 0.6725 0.6725 0.7464 0.7464 0.9886 0.9886 1.0398 1.0398 1.2139 1.2139 1.3826 1.3826 1.5322 1.5322 1.7801 1.7801 2.0328 2.0328 2.1700 2.1700 2.4108 2.4108 2.5627 2.5627 2.6402 2.6402 2.7908 2.7908 3.1353 3.1353 3.2594 3.2594 3.5598 3.5598 3.6386 3.6386 4.0099 4.0099 4.2480 4.2480 4.3788 4.3788 4.4564 4.4564 4.5169 4.5169 4.6924 4.6924 4.7775 4.7775 4.9642 4.9642 5.0613 5.0613 5.1148 5.1148 7.0372 7.0372 7.0825 7.0825 7.2698 7.2698 7.4351 7.4351 7.6745 7.6745 7.8235 7.8235 8.0900 8.0900 8.2001 8.2001 8.2873 8.2873 8.5067 8.5067 8.6872 8.6872 8.7275 8.7275 8.7924 8.7924 9.1343 9.1343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3150-0.1978 ( 30911 PWs) bands (ev): -45.9708 -45.9708 -45.9707 -45.9707 -45.9704 -45.9704 -45.9703 -45.9703 -18.0230 -18.0230 -18.0229 -18.0229 -18.0198 -18.0198 -18.0197 -18.0197 -17.8516 -17.8516 -17.8515 -17.8515 -17.8494 -17.8494 -17.8493 -17.8493 -17.8357 -17.8357 -17.8356 -17.8356 -17.8301 -17.8301 -17.8299 -17.8299 -9.0960 -9.0960 -9.0000 -9.0000 -7.9588 -7.9588 -7.7766 -7.7766 -6.6191 -6.6191 -6.4530 -6.4530 -6.4378 -6.4378 -6.4371 -6.4371 -5.9940 -5.9940 -5.7289 -5.7289 -4.5230 -4.5230 -4.1746 -4.1746 -3.9356 -3.9356 -3.8866 -3.8866 -3.8636 -3.8636 -3.5337 -3.5337 -2.3354 -2.3354 -2.0294 -2.0294 -1.2827 -1.2827 -0.8165 -0.8165 0.2651 0.2651 0.5572 0.5572 0.6160 0.6160 0.7222 0.7222 0.8060 0.8060 1.0672 1.0672 1.2753 1.2753 1.2875 1.2875 1.3530 1.3530 1.4440 1.4440 1.9156 1.9156 2.0861 2.0861 2.4903 2.4903 2.6942 2.6942 2.7795 2.7795 2.8076 2.8076 3.0704 3.0704 3.1921 3.1921 3.2606 3.2606 3.3507 3.3507 3.8392 3.8392 3.8948 3.8948 3.9508 3.9508 4.0148 4.0148 4.1745 4.1745 4.3399 4.3399 4.4126 4.4126 4.5833 4.5833 4.6328 4.6328 4.8433 4.8433 5.1039 5.1039 5.4364 5.4364 6.7781 6.7781 6.9363 6.9363 7.1629 7.1629 7.2671 7.2671 7.4278 7.4278 7.6106 7.6106 7.7318 7.7318 7.8436 7.8436 7.9498 7.9498 8.0308 8.0308 8.3085 8.3085 8.4653 8.4653 8.7443 8.7443 8.7715 8.7715 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.3333 0.3150-0.1978 ( 30961 PWs) bands (ev): -45.9707 -45.9707 -45.9706 -45.9706 -45.9705 -45.9705 -45.9704 -45.9704 -18.0222 -18.0222 -18.0221 -18.0221 -18.0207 -18.0207 -18.0206 -18.0206 -17.8512 -17.8512 -17.8511 -17.8511 -17.8502 -17.8502 -17.8500 -17.8500 -17.8341 -17.8341 -17.8340 -17.8340 -17.8314 -17.8314 -17.8312 -17.8312 -8.7778 -8.7778 -8.6798 -8.6798 -7.9240 -7.9240 -7.8154 -7.8154 -7.5509 -7.5509 -7.3491 -7.3491 -6.8267 -6.8267 -6.5848 -6.5848 -5.3587 -5.3587 -5.2969 -5.2969 -4.7186 -4.7186 -4.6970 -4.6970 -3.5579 -3.5579 -3.3605 -3.3605 -2.8680 -2.8680 -2.7063 -2.7063 -1.7877 -1.7877 -1.5213 -1.5213 -1.1408 -1.1408 -0.7506 -0.7506 -0.0303 -0.0303 0.0780 0.0780 0.4256 0.4256 0.5535 0.5535 0.6725 0.6725 0.7463 0.7463 0.9885 0.9885 1.0398 1.0398 1.2138 1.2138 1.3826 1.3826 1.5322 1.5322 1.7801 1.7801 2.0328 2.0328 2.1700 2.1700 2.4108 2.4108 2.5627 2.5627 2.6402 2.6402 2.7908 2.7908 3.1353 3.1353 3.2594 3.2594 3.5598 3.5598 3.6386 3.6386 4.0099 4.0099 4.2480 4.2480 4.3787 4.3787 4.4564 4.4564 4.5169 4.5169 4.6924 4.6924 4.7775 4.7775 4.9642 4.9642 5.0614 5.0614 5.1147 5.1147 7.0373 7.0373 7.0825 7.0825 7.2698 7.2698 7.4351 7.4351 7.6745 7.6745 7.8235 7.8235 8.0900 8.0900 8.2001 8.2001 8.2873 8.2873 8.5067 8.5067 8.6872 8.6872 8.7275 8.7275 8.7924 8.7924 9.1343 9.1343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.1450 ev ! total energy = -670.52807652 Ry Harris-Foulkes estimate = -670.52807652 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -309.58768205 Ry hartree contribution = 208.28519072 Ry xc contribution = -146.67961036 Ry ewald contribution = -422.54597483 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file NaP5.save init_run : 13.14s CPU 9.15s WALL ( 1 calls) electrons : 401.28s CPU 291.60s WALL ( 1 calls) Called by init_run: wfcinit : 11.02s CPU 7.73s WALL ( 1 calls) potinit : 0.25s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 309.37s CPU 240.94s WALL ( 12 calls) sum_band : 81.27s CPU 42.40s WALL ( 12 calls) v_of_rho : 0.40s CPU 0.20s WALL ( 12 calls) v_h : 0.03s CPU 0.01s WALL ( 12 calls) v_xc : 0.37s CPU 0.19s WALL ( 12 calls) newd : 10.08s CPU 6.63s WALL ( 12 calls) mix_rho : 0.40s CPU 0.22s WALL ( 12 calls) Called by c_bands: init_us_2 : 3.33s CPU 1.78s WALL ( 250 calls) cegterg : 267.84s CPU 219.51s WALL ( 120 calls) Called by sum_band: sum_band:bec : 10.05s CPU 5.07s WALL ( 120 calls) addusdens : 4.86s CPU 3.27s WALL ( 12 calls) Called by *egterg: h_psi : 180.68s CPU 131.31s WALL ( 564 calls) s_psi : 27.13s CPU 27.09s WALL ( 564 calls) g_psi : 0.48s CPU 0.51s WALL ( 434 calls) cdiaghg : 26.37s CPU 26.78s WALL ( 544 calls) cegterg:over : 13.24s CPU 13.24s WALL ( 434 calls) cegterg:upda : 13.04s CPU 13.28s WALL ( 434 calls) cegterg:last : 4.25s CPU 4.28s WALL ( 120 calls) cdiaghg:chol : 1.61s CPU 1.73s WALL ( 544 calls) cdiaghg:inve : 1.35s CPU 1.33s WALL ( 544 calls) cdiaghg:para : 2.34s CPU 2.39s WALL ( 1088 calls) Called by h_psi: h_psi:vloc : 132.96s CPU 84.01s WALL ( 564 calls) h_psi:vnl : 45.86s CPU 45.94s WALL ( 564 calls) add_vuspsi : 23.42s CPU 23.54s WALL ( 564 calls) General routines calbec : 47.03s CPU 34.87s WALL ( 684 calls) fft : 0.95s CPU 0.54s WALL ( 366 calls) ffts : 0.32s CPU 0.14s WALL ( 96 calls) fftw : 159.40s CPU 94.91s WALL ( 254328 calls) interpolate : 0.51s CPU 0.27s WALL ( 96 calls) Parallel routines fft_scatter : 49.91s CPU 36.88s WALL ( 254790 calls) PWSCF : 7m 2.49s CPU 5m14.45s WALL This run was terminated on: 1:27:56 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=