Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54: 9 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 45 12 3444 2583 380 Max 55 46 13 3455 2598 387 Sum 1945 1627 451 124091 93297 13743 bravais-lattice index = 14 lattice parameter (alat) = 9.3564 a.u. unit-cell volume = 1258.9500 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 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)= 9.356411 celldm(2)= 1.000000 celldm(3)= 1.774802 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 1.774802 ) 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 0.563443 ) 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) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8874010 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8874010 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8874010 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8874010 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8874010 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8874010 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8874010 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8874010 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8874010 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8874010 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8874010 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8874010 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] 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 = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1878144), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1878144), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1878144), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1878144), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1878144), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1878144), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1878144), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 124091 G-vectors FFT dimensions: ( 54, 54, 96) Smooth grid: 93297 G-vectors FFT dimensions: ( 50, 50, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 658, 76) NL pseudopotentials 0.76 Mb ( 329, 152) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3446) G-vector shells 0.01 Mb ( 1624) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.05 Mb ( 658, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.35 Mb ( 152, 2, 76) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 63.96193, renormalised to 64.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 37.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.70E-04, avg # of iterations = 1.1 total cpu time spent up to now is 10.7 secs total energy = -611.98301090 Ry Harris-Foulkes estimate = -612.40891791 Ry estimated scf accuracy < 0.61647238 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.63E-04, avg # of iterations = 3.4 total cpu time spent up to now is 15.1 secs total energy = -612.12822409 Ry Harris-Foulkes estimate = -612.38822378 Ry estimated scf accuracy < 0.55656055 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.70E-04, avg # of iterations = 2.0 total cpu time spent up to now is 18.8 secs total energy = -612.23444147 Ry Harris-Foulkes estimate = -612.23482380 Ry estimated scf accuracy < 0.00374930 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.86E-06, avg # of iterations = 5.4 total cpu time spent up to now is 23.7 secs total energy = -612.23487596 Ry Harris-Foulkes estimate = -612.23491452 Ry estimated scf accuracy < 0.00010624 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-07, avg # of iterations = 3.4 total cpu time spent up to now is 27.9 secs total energy = -612.23489288 Ry Harris-Foulkes estimate = -612.23489210 Ry estimated scf accuracy < 0.00000157 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-09, avg # of iterations = 3.8 total cpu time spent up to now is 33.5 secs total energy = -612.23489407 Ry Harris-Foulkes estimate = -612.23489397 Ry estimated scf accuracy < 0.00000011 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-10, avg # of iterations = 2.5 total cpu time spent up to now is 37.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11623 PWs) bands (ev): -48.7829 -48.7829 -48.7766 -48.7766 -48.7750 -48.7750 -48.7687 -48.7687 -48.4205 -48.4205 -48.4205 -48.4205 -20.8552 -20.8552 -20.8443 -20.8443 -20.8254 -20.8254 -20.8083 -20.8083 -20.6871 -20.6871 -20.6797 -20.6797 -20.6753 -20.6753 -20.6563 -20.6563 -20.6446 -20.6446 -20.6322 -20.6322 -20.6241 -20.6241 -20.6051 -20.6051 -20.4921 -20.4921 -20.4897 -20.4897 -20.3226 -20.3226 -20.3204 -20.3204 -20.2756 -20.2756 -20.2750 -20.2750 -5.3147 -5.3147 -5.0573 -5.0573 0.8081 0.8081 2.8327 2.8327 2.8916 2.8916 2.9220 2.9220 3.0173 3.0173 3.0458 3.0458 3.4904 3.4904 5.5509 5.5509 7.1858 7.1858 7.6841 7.6842 7.6927 7.6927 7.7236 7.7236 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 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 0.1878 ( 11659 PWs) bands (ev): -48.7819 -48.7819 -48.7794 -48.7794 -48.7722 -48.7722 -48.7696 -48.7696 -48.4205 -48.4205 -48.4205 -48.4205 -20.8533 -20.8533 -20.8483 -20.8483 -20.8202 -20.8202 -20.8119 -20.8119 -20.6848 -20.6848 -20.6791 -20.6791 -20.6748 -20.6748 -20.6637 -20.6637 -20.6407 -20.6407 -20.6348 -20.6348 -20.6179 -20.6179 -20.6089 -20.6089 -20.4916 -20.4916 -20.4903 -20.4903 -20.3221 -20.3221 -20.3210 -20.3210 -20.2755 -20.2755 -20.2752 -20.2752 -5.2540 -5.2540 -5.1256 -5.1256 1.1174 1.1174 1.9435 1.9435 2.9220 2.9220 2.9524 2.9524 2.9838 2.9838 3.0144 3.0144 4.4597 4.4597 5.3442 5.3442 7.0853 7.0853 7.3831 7.3831 7.6995 7.6995 7.7080 7.7080 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 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 0.1925-0.0000 ( 11631 PWs) bands (ev): -48.7824 -48.7824 -48.7761 -48.7761 -48.7754 -48.7754 -48.7692 -48.7692 -48.4205 -48.4205 -48.4205 -48.4205 -20.8543 -20.8543 -20.8431 -20.8431 -20.8280 -20.8280 -20.8113 -20.8113 -20.6859 -20.6859 -20.6800 -20.6800 -20.6756 -20.6756 -20.6558 -20.6558 -20.6468 -20.6468 -20.6364 -20.6364 -20.6196 -20.6196 -20.6051 -20.6051 -20.4909 -20.4909 -20.4893 -20.4893 -20.3223 -20.3223 -20.3206 -20.3206 -20.2756 -20.2756 -20.2756 -20.2756 -5.2404 -5.2404 -5.0115 -5.0115 0.9795 0.9795 2.1110 2.1110 2.3560 2.3560 2.7643 2.7643 2.8222 2.8222 2.9831 2.9831 4.4080 4.4080 6.1866 6.1866 6.5569 6.5569 7.1934 7.1934 7.9286 7.9287 8.1461 8.1462 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 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 0.1925 0.1878 ( 11643 PWs) bands (ev): -48.7815 -48.7815 -48.7791 -48.7791 -48.7725 -48.7725 -48.7700 -48.7700 -48.4205 -48.4205 -48.4205 -48.4205 -20.8523 -20.8523 -20.8472 -20.8472 -20.8226 -20.8226 -20.8148 -20.8148 -20.6846 -20.6846 -20.6796 -20.6796 -20.6741 -20.6741 -20.6631 -20.6631 -20.6424 -20.6424 -20.6370 -20.6370 -20.6158 -20.6158 -20.6084 -20.6084 -20.4905 -20.4905 -20.4897 -20.4897 -20.3219 -20.3219 -20.3210 -20.3210 -20.2756 -20.2756 -20.2756 -20.2756 -5.1859 -5.1859 -5.0716 -5.0716 1.2182 1.2182 1.7834 1.7834 2.4127 2.4127 2.6498 2.6498 2.8159 2.8159 2.9244 2.9244 4.9356 4.9356 5.7902 5.7902 6.6688 6.6688 7.0357 7.0357 7.8726 7.8726 8.1375 8.1384 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 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 0.3849-0.0000 ( 11681 PWs) bands (ev): -48.7811 -48.7811 -48.7766 -48.7766 -48.7749 -48.7749 -48.7704 -48.7704 -48.4206 -48.4206 -48.4205 -48.4205 -20.8513 -20.8513 -20.8402 -20.8402 -20.8338 -20.8338 -20.8183 -20.8183 -20.6863 -20.6863 -20.6787 -20.6787 -20.6742 -20.6742 -20.6555 -20.6555 -20.6530 -20.6530 -20.6395 -20.6395 -20.6142 -20.6142 -20.6054 -20.6054 -20.4892 -20.4892 -20.4881 -20.4881 -20.3220 -20.3220 -20.3208 -20.3208 -20.2764 -20.2764 -20.2760 -20.2760 -5.0735 -5.0735 -4.9243 -4.9243 1.2808 1.2808 1.4467 1.4467 1.6190 1.6190 2.5497 2.5497 2.6877 2.6877 2.8577 2.8577 5.2216 5.2216 5.5348 5.5348 5.9939 5.9939 7.3352 7.3352 7.6167 7.6716 7.6716 8.4030 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 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 0.3849 0.1878 ( 11665 PWs) bands (ev): -48.7804 -48.7804 -48.7785 -48.7785 -48.7730 -48.7730 -48.7711 -48.7711 -48.4205 -48.4205 -48.4205 -48.4205 -20.8495 -20.8495 -20.8449 -20.8449 -20.8281 -20.8281 -20.8212 -20.8212 -20.6853 -20.6853 -20.6805 -20.6805 -20.6718 -20.6718 -20.6620 -20.6620 -20.6467 -20.6467 -20.6405 -20.6405 -20.6122 -20.6122 -20.6077 -20.6077 -20.4888 -20.4888 -20.4883 -20.4883 -20.3216 -20.3216 -20.3211 -20.3211 -20.2763 -20.2763 -20.2760 -20.2760 -5.0368 -5.0368 -4.9622 -4.9622 1.1833 1.1833 1.3080 1.3080 2.0250 2.0250 2.5705 2.5705 2.6198 2.6198 2.7721 2.7721 4.9745 4.9745 5.4177 5.4177 6.5970 6.5970 7.0233 7.0233 7.8309 7.8309 8.0726 8.0727 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 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 ( 11722 PWs) bands (ev): -48.7802 -48.7802 -48.7776 -48.7776 -48.7740 -48.7740 -48.7714 -48.7714 -48.4206 -48.4206 -48.4205 -48.4205 -20.8487 -20.8487 -20.8402 -20.8402 -20.8354 -20.8354 -20.8229 -20.8229 -20.6873 -20.6873 -20.6785 -20.6785 -20.6714 -20.6714 -20.6576 -20.6576 -20.6553 -20.6553 -20.6402 -20.6402 -20.6117 -20.6117 -20.6061 -20.6061 -20.4883 -20.4883 -20.4875 -20.4875 -20.3218 -20.3218 -20.3209 -20.3209 -20.2768 -20.2768 -20.2762 -20.2762 -4.9692 -4.9692 -4.8934 -4.8934 0.9638 0.9638 1.3292 1.3292 1.8909 1.8909 2.4094 2.4094 2.4596 2.4596 2.7944 2.7944 5.1096 5.1096 5.4338 5.4338 5.8230 5.8230 7.4228 7.4228 7.4885 7.4885 7.5408 7.5408 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 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 0.1878 ( 11660 PWs) bands (ev): -48.7797 -48.7797 -48.7784 -48.7784 -48.7730 -48.7730 -48.7718 -48.7718 -48.4206 -48.4206 -48.4205 -48.4205 -20.8472 -20.8472 -20.8436 -20.8436 -20.8308 -20.8308 -20.8252 -20.8252 -20.6860 -20.6860 -20.6807 -20.6807 -20.6702 -20.6702 -20.6616 -20.6616 -20.6492 -20.6492 -20.6418 -20.6418 -20.6103 -20.6103 -20.6075 -20.6075 -20.4881 -20.4881 -20.4876 -20.4876 -20.3215 -20.3215 -20.3210 -20.3210 -20.2766 -20.2766 -20.2763 -20.2763 -4.9498 -4.9498 -4.9118 -4.9118 0.9451 0.9451 1.1100 1.1100 2.2016 2.2016 2.5326 2.5326 2.5453 2.5453 2.7009 2.7009 4.7231 4.7231 5.1651 5.1651 6.6813 6.6813 6.7618 6.7618 7.6608 7.6608 8.1106 8.1110 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 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 = 0.1667 0.2887-0.0000 ( 11662 PWs) bands (ev): -48.7815 -48.7815 -48.7763 -48.7763 -48.7753 -48.7753 -48.7700 -48.7700 -48.4205 -48.4205 -48.4205 -48.4205 -20.8522 -20.8522 -20.8410 -20.8410 -20.8321 -20.8321 -20.8165 -20.8165 -20.6874 -20.6874 -20.6779 -20.6779 -20.6742 -20.6742 -20.6557 -20.6557 -20.6512 -20.6512 -20.6393 -20.6393 -20.6157 -20.6157 -20.6051 -20.6051 -20.4896 -20.4896 -20.4884 -20.4884 -20.3221 -20.3221 -20.3207 -20.3207 -20.2762 -20.2762 -20.2759 -20.2759 -5.1190 -5.1190 -4.9446 -4.9446 1.3011 1.3011 1.5511 1.5511 1.8062 1.8062 2.5011 2.5011 2.7108 2.7108 2.7600 2.7600 5.1811 5.1811 5.7927 5.7927 6.7690 6.7690 6.9448 6.9448 7.3304 7.3304 7.8574 7.8574 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 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 = 0.1667 0.2887 0.1878 ( 11645 PWs) bands (ev): -48.7807 -48.7807 -48.7786 -48.7786 -48.7729 -48.7729 -48.7708 -48.7708 -48.4205 -48.4205 -48.4205 -48.4205 -20.8504 -20.8504 -20.8454 -20.8454 -20.8265 -20.8265 -20.8194 -20.8194 -20.6863 -20.6863 -20.6793 -20.6793 -20.6720 -20.6720 -20.6619 -20.6619 -20.6467 -20.6467 -20.6389 -20.6389 -20.6136 -20.6136 -20.6075 -20.6075 -20.4893 -20.4893 -20.4886 -20.4886 -20.3218 -20.3218 -20.3209 -20.3209 -20.2761 -20.2761 -20.2759 -20.2759 -5.0766 -5.0766 -4.9895 -4.9895 1.3025 1.3025 1.4453 1.4453 2.1082 2.1082 2.4350 2.4350 2.6298 2.6298 2.6753 2.6753 5.2813 5.2813 5.6602 5.6602 6.8444 6.8444 6.9146 6.9146 7.6312 7.6312 7.8124 7.8124 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 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 = 0.1667 0.4811-0.0000 ( 11662 PWs) bands (ev): -48.7802 -48.7802 -48.7775 -48.7775 -48.7740 -48.7740 -48.7713 -48.7713 -48.4206 -48.4206 -48.4205 -48.4205 -20.8487 -20.8487 -20.8407 -20.8407 -20.8343 -20.8343 -20.8232 -20.8232 -20.6912 -20.6912 -20.6732 -20.6732 -20.6709 -20.6709 -20.6581 -20.6581 -20.6553 -20.6553 -20.6409 -20.6409 -20.6128 -20.6128 -20.6050 -20.6050 -20.4887 -20.4887 -20.4870 -20.4870 -20.3220 -20.3220 -20.3205 -20.3205 -20.2766 -20.2766 -20.2762 -20.2762 -4.9741 -4.9741 -4.8905 -4.8905 1.1447 1.1447 1.4712 1.4712 1.8256 1.8256 2.1128 2.1128 2.4496 2.4496 2.5155 2.5155 5.0806 5.0806 5.9176 5.9176 6.4451 6.4451 7.1691 7.1691 7.4794 7.4794 7.6277 7.6277 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 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 = 0.1667 0.4811 0.1878 ( 11657 PWs) bands (ev): -48.7797 -48.7797 -48.7784 -48.7784 -48.7730 -48.7730 -48.7718 -48.7718 -48.4205 -48.4205 -48.4205 -48.4205 -20.8473 -20.8473 -20.8435 -20.8435 -20.8305 -20.8305 -20.8254 -20.8254 -20.6895 -20.6895 -20.6776 -20.6776 -20.6699 -20.6699 -20.6594 -20.6594 -20.6519 -20.6519 -20.6407 -20.6407 -20.6122 -20.6122 -20.6062 -20.6062 -20.4885 -20.4885 -20.4872 -20.4872 -20.3218 -20.3218 -20.3207 -20.3207 -20.2766 -20.2766 -20.2762 -20.2762 -4.9528 -4.9528 -4.9110 -4.9110 1.1199 1.1199 1.2443 1.2443 2.0317 2.0317 2.2498 2.2498 2.3670 2.3670 2.6450 2.6450 5.1103 5.1103 5.5604 5.5604 6.5856 6.5856 7.0231 7.0231 7.3564 7.3564 7.6147 7.6147 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 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 0.5774-0.0000 ( 11688 PWs) bands (ev): -48.7789 -48.7789 -48.7789 -48.7789 -48.7726 -48.7726 -48.7726 -48.7726 -48.4206 -48.4206 -48.4205 -48.4205 -20.8455 -20.8455 -20.8443 -20.8443 -20.8299 -20.8299 -20.8287 -20.8287 -20.6945 -20.6945 -20.6684 -20.6684 -20.6676 -20.6676 -20.6618 -20.6618 -20.6565 -20.6565 -20.6422 -20.6422 -20.6128 -20.6128 -20.6043 -20.6043 -20.4888 -20.4888 -20.4863 -20.4863 -20.3222 -20.3222 -20.3202 -20.3202 -20.2768 -20.2768 -20.2763 -20.2763 -4.8989 -4.8989 -4.8986 -4.8986 1.3349 1.3349 1.5786 1.5786 1.5940 1.5940 2.0133 2.0133 2.2400 2.2400 2.2413 2.2413 4.8004 4.8004 6.5981 6.5981 7.2686 7.2686 7.2724 7.2724 7.2975 7.2975 7.3103 7.3103 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 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 0.5774 0.1878 ( 11652 PWs) bands (ev): -48.7788 -48.7788 -48.7788 -48.7788 -48.7726 -48.7726 -48.7726 -48.7726 -48.4206 -48.4206 -48.4205 -48.4205 -20.8454 -20.8454 -20.8435 -20.8435 -20.8298 -20.8298 -20.8295 -20.8295 -20.6923 -20.6923 -20.6764 -20.6764 -20.6674 -20.6674 -20.6567 -20.6567 -20.6557 -20.6557 -20.6413 -20.6413 -20.6130 -20.6130 -20.6050 -20.6050 -20.4883 -20.4883 -20.4866 -20.4866 -20.3220 -20.3220 -20.3204 -20.3204 -20.2768 -20.2768 -20.2763 -20.2763 -4.8981 -4.8981 -4.8978 -4.8978 1.4056 1.4056 1.4172 1.4172 1.4682 1.4682 1.7964 1.7964 2.5363 2.5363 2.5414 2.5414 5.2696 5.2696 6.1671 6.1671 6.2337 6.2337 6.2364 6.2364 7.9643 7.9643 7.9812 7.9812 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 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 3.2701 ev ! total energy = -612.23489409 Ry Harris-Foulkes estimate = -612.23489409 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -499.64414444 Ry hartree contribution = 263.34958017 Ry xc contribution = -97.60444222 Ry ewald contribution = -278.33588761 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file Na3P.save init_run : 1.43s CPU 1.51s WALL ( 1 calls) electrons : 34.53s CPU 34.84s WALL ( 1 calls) Called by init_run: wfcinit : 1.15s CPU 1.18s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 29.05s CPU 29.32s WALL ( 8 calls) sum_band : 4.89s CPU 4.92s WALL ( 8 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 8 calls) v_h : 0.01s CPU 0.00s WALL ( 8 calls) v_xc : 0.04s CPU 0.04s WALL ( 8 calls) newd : 0.50s CPU 0.55s WALL ( 8 calls) mix_rho : 0.04s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.12s WALL ( 238 calls) cegterg : 27.83s CPU 28.08s WALL ( 112 calls) Called by sum_band: sum_band:bec : 0.33s CPU 0.32s WALL ( 112 calls) addusdens : 0.45s CPU 0.46s WALL ( 8 calls) Called by *egterg: h_psi : 19.36s CPU 19.55s WALL ( 501 calls) s_psi : 1.00s CPU 0.97s WALL ( 501 calls) g_psi : 0.03s CPU 0.05s WALL ( 375 calls) cdiaghg : 4.39s CPU 4.48s WALL ( 473 calls) cegterg:over : 1.22s CPU 1.24s WALL ( 375 calls) cegterg:upda : 1.15s CPU 1.10s WALL ( 375 calls) cegterg:last : 0.43s CPU 0.40s WALL ( 112 calls) cdiaghg:chol : 0.28s CPU 0.26s WALL ( 473 calls) cdiaghg:inve : 0.17s CPU 0.17s WALL ( 473 calls) cdiaghg:para : 0.28s CPU 0.30s WALL ( 946 calls) Called by h_psi: h_psi:vloc : 17.23s CPU 17.41s WALL ( 501 calls) h_psi:vnl : 2.02s CPU 2.05s WALL ( 501 calls) add_vuspsi : 0.95s CPU 1.01s WALL ( 501 calls) General routines calbec : 1.44s CPU 1.42s WALL ( 613 calls) fft : 0.11s CPU 0.10s WALL ( 242 calls) ffts : 0.02s CPU 0.02s WALL ( 64 calls) fftw : 19.49s CPU 19.68s WALL ( 105052 calls) interpolate : 0.06s CPU 0.05s WALL ( 64 calls) Parallel routines fft_scatter : 5.87s CPU 5.95s WALL ( 105358 calls) PWSCF : 38.87s CPU 40.20s WALL This run was terminated on: 20:54:49 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=