Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:31: 8 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 58 23 7 1854 485 79 Max 59 24 8 1859 500 84 Sum 2107 859 253 66809 17749 2909 bravais-lattice index = 14 lattice parameter (alat) = 8.5794 a.u. unit-cell volume = 466.1759 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 1 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 416.0000 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)= 8.579356 celldm(2)= 1.000000 celldm(3)= 0.852423 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 0.852423 ) 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 1.173127 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Hg 12.00 200.59000 Hg( 1.00) 24 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 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 = 4 180 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 ) ( -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 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 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 = 7 120 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 ) ( -1 0 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 = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 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 = 11 180 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1955211), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3910422), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5865633), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1955211), wk = 0.0555556 k( 7) = ( 0.0000000 0.1924501 0.3910422), wk = 0.0555556 k( 8) = ( 0.0000000 0.1924501 -0.5865633), wk = 0.0277778 k( 9) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0277778 k( 10) = ( 0.0000000 0.3849002 0.1955211), wk = 0.0555556 k( 11) = ( 0.0000000 0.3849002 0.3910422), wk = 0.0555556 k( 12) = ( 0.0000000 0.3849002 -0.5865633), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5773503 0.1955211), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5773503 0.3910422), wk = 0.0277778 k( 16) = ( 0.0000000 -0.5773503 -0.5865633), wk = 0.0138889 k( 17) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.2886751 0.1955211), wk = 0.0555556 k( 19) = ( 0.1666667 0.2886751 0.3910422), wk = 0.0555556 k( 20) = ( 0.1666667 0.2886751 -0.5865633), wk = 0.0277778 k( 21) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.4811252 0.1955211), wk = 0.1111111 k( 23) = ( 0.1666667 0.4811252 0.3910422), wk = 0.1111111 k( 24) = ( 0.1666667 0.4811252 -0.5865633), wk = 0.0555556 k( 25) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0092593 k( 26) = ( 0.3333333 0.5773503 0.1955211), wk = 0.0185185 k( 27) = ( 0.3333333 0.5773503 0.3910422), wk = 0.0185185 k( 28) = ( 0.3333333 0.5773503 -0.5865633), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0555556 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0555556 k( 19) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0555556 k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.1111111 k( 23) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 24) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 25) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0092593 k( 26) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0185185 k( 27) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 28) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 Dense grid: 66809 G-vectors FFT dimensions: ( 60, 60, 48) Smooth grid: 17749 G-vectors FFT dimensions: ( 36, 36, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 132, 44) NL pseudopotentials 0.10 Mb ( 66, 102) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1859) G-vector shells 0.01 Mb ( 839) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 132, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.14 Mb ( 102, 2, 44) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 35.99976, renormalised to 36.00000 Starting wfc are 54 randomized atomic wfcs total cpu time spent up to now is 1.8 secs per-process dynamical memory: 17.6 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.67E-05, avg # of iterations = 4.8 total cpu time spent up to now is 6.2 secs total energy = -298.92467312 Ry Harris-Foulkes estimate = -298.94693625 Ry estimated scf accuracy < 0.03848936 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 2.5 total cpu time spent up to now is 7.9 secs total energy = -298.93390805 Ry Harris-Foulkes estimate = -298.93819527 Ry estimated scf accuracy < 0.00650118 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-05, avg # of iterations = 3.5 total cpu time spent up to now is 9.9 secs total energy = -298.93614574 Ry Harris-Foulkes estimate = -298.93629183 Ry estimated scf accuracy < 0.00040330 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.12E-06, avg # of iterations = 5.6 total cpu time spent up to now is 12.7 secs total energy = -298.93631755 Ry Harris-Foulkes estimate = -298.93636214 Ry estimated scf accuracy < 0.00010918 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-07, avg # of iterations = 2.2 total cpu time spent up to now is 14.3 secs total energy = -298.93634008 Ry Harris-Foulkes estimate = -298.93634461 Ry estimated scf accuracy < 0.00000714 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-08, avg # of iterations = 4.0 total cpu time spent up to now is 16.8 secs total energy = -298.93634454 Ry Harris-Foulkes estimate = -298.93634472 Ry estimated scf accuracy < 0.00000077 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-09, avg # of iterations = 1.6 total cpu time spent up to now is 18.1 secs total energy = -298.93634428 Ry Harris-Foulkes estimate = -298.93634458 Ry estimated scf accuracy < 0.00000043 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-09, avg # of iterations = 3.2 total cpu time spent up to now is 20.2 secs total energy = -298.93634442 Ry Harris-Foulkes estimate = -298.93634445 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 2.1 total cpu time spent up to now is 21.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2217 PWs) bands (ev): 2.2875 2.2875 3.4377 3.4377 3.7132 3.7132 3.7292 3.7292 3.7306 3.7306 4.2453 4.2453 4.3701 4.3701 4.9016 4.9016 5.2650 5.2650 5.3765 5.3765 5.8069 5.8069 5.9640 5.9640 5.9837 5.9837 6.1757 6.1757 6.3871 6.3871 6.9528 6.9528 12.7638 12.7638 13.9510 13.9510 15.0267 15.0267 15.2839 15.2839 16.0379 16.0379 16.3225 16.3226 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 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 0.1955 ( 2199 PWs) bands (ev): 2.4439 2.4439 3.4397 3.4397 3.6556 3.6556 3.6633 3.6633 3.9170 3.9170 4.2052 4.2052 4.2300 4.2300 4.9221 4.9221 5.3561 5.3561 5.4121 5.4121 5.8872 5.8872 5.9330 5.9330 5.9908 5.9908 6.3857 6.3857 6.5050 6.5050 6.8737 6.8737 11.0453 11.0453 14.8428 14.8428 15.1376 15.1376 15.4327 15.4327 16.2764 16.2764 16.4988 16.4988 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 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 0.3910 ( 2199 PWs) bands (ev): 2.7304 2.7304 3.4463 3.4463 3.5361 3.5361 3.5449 3.5449 4.0240 4.0240 4.1174 4.1174 4.5115 4.5115 4.9558 4.9558 5.3788 5.3788 5.6417 5.6417 6.0086 6.0086 6.0634 6.0634 6.0681 6.0681 6.6773 6.6773 6.6856 6.6856 6.7015 6.7015 8.7416 8.7416 15.3638 15.3638 15.7549 15.7549 15.9576 15.9576 16.9136 16.9136 16.9443 16.9443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5866 ( 2224 PWs) bands (ev): 2.8535 2.8535 3.4593 3.4593 3.4761 3.4761 3.4828 3.4828 3.9404 3.9404 4.0714 4.0714 4.9694 4.9694 5.0010 5.0010 5.4346 5.4346 5.7426 5.7426 6.0715 6.0715 6.1867 6.1867 6.5491 6.5491 6.5873 6.5873 6.6061 6.6061 6.8029 6.8029 7.2824 7.2824 15.4790 15.4790 16.5371 16.5371 16.6088 16.6088 17.1635 17.1635 17.5681 17.5681 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 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 ( 2219 PWs) bands (ev): 2.5588 2.5588 3.3251 3.3251 3.5326 3.5326 3.6978 3.6978 3.8089 3.8089 4.1910 4.1910 4.3550 4.3550 4.9337 4.9337 5.4320 5.4320 5.5702 5.5702 5.8180 5.8180 5.9536 5.9536 5.9918 5.9918 6.3137 6.3137 6.3682 6.3682 6.8211 6.8211 11.6743 11.6743 13.1964 13.1964 13.7044 13.7044 14.7920 14.7920 16.4165 16.4165 18.4136 18.4136 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 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 0.1955 ( 2216 PWs) bands (ev): 2.6643 2.6643 3.3225 3.3225 3.5062 3.5062 3.6603 3.6603 3.9741 3.9741 4.1696 4.1696 4.3304 4.3304 4.9526 4.9526 5.3786 5.3786 5.6493 5.6493 5.8424 5.8424 5.9456 5.9456 6.0274 6.0274 6.4546 6.4546 6.4806 6.4806 6.7626 6.7626 11.2129 11.2129 12.5992 12.5992 14.0293 14.0293 14.6101 14.6101 17.1244 17.1244 18.5354 18.5354 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 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 0.3910 ( 2212 PWs) bands (ev): 2.8210 2.8210 3.3238 3.3238 3.4731 3.4731 3.5678 3.5678 4.0504 4.0504 4.2011 4.2011 4.5821 4.5821 5.0533 5.0533 5.4320 5.4320 5.7473 5.7473 5.8532 5.8532 6.0164 6.0164 6.2183 6.2183 6.5037 6.5037 6.6984 6.6984 6.7657 6.7657 9.2122 9.2122 13.0145 13.0145 14.6247 14.6247 15.1534 15.1534 17.4445 17.4445 17.6117 17.6117 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.5866 ( 2200 PWs) bands (ev): 2.8724 2.8724 3.3275 3.3275 3.4695 3.4695 3.5101 3.5101 4.0085 4.0085 4.1709 4.1709 4.8168 4.8168 5.2028 5.2028 5.5888 5.5888 5.7715 5.7715 5.8724 5.8724 6.0869 6.0869 6.3237 6.3237 6.6400 6.6400 6.8092 6.8092 6.9661 6.9661 7.7495 7.7495 13.5800 13.5800 14.9325 14.9325 15.6720 15.6720 16.5028 16.5028 17.4964 17.4964 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 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 ( 2214 PWs) bands (ev): 3.0125 3.0125 3.0889 3.0889 3.4337 3.4337 3.6347 3.6347 4.0240 4.0240 4.1860 4.1860 4.4215 4.4215 4.9948 4.9948 5.5423 5.5423 5.6404 5.6404 5.7868 5.7868 6.1317 6.1317 6.1873 6.1873 6.4325 6.4325 6.5129 6.5129 6.7229 6.7229 9.0932 9.0932 12.1871 12.1871 12.7804 12.7804 16.2096 16.2096 18.0621 18.0621 20.2614 20.2614 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 0.9667 0.9667 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1955 ( 2220 PWs) bands (ev): 2.9917 2.9917 3.1106 3.1106 3.4199 3.4199 3.6272 3.6272 4.0495 4.0495 4.2729 4.2729 4.4989 4.4989 5.0692 5.0692 5.5169 5.5169 5.6754 5.6754 5.8218 5.8218 6.0655 6.0655 6.2391 6.2391 6.4237 6.4237 6.6106 6.6106 6.7283 6.7283 9.3717 9.3717 12.2261 12.2261 12.6733 12.6733 14.6339 14.6339 17.8527 17.8527 19.2039 19.2039 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 0.6217 0.6217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3910 ( 2215 PWs) bands (ev): 2.9539 2.9539 3.1376 3.1376 3.4168 3.4168 3.5967 3.5967 4.0628 4.0628 4.2671 4.2671 4.6792 4.6792 5.3310 5.3310 5.6261 5.6261 5.7301 5.7301 5.9245 5.9245 6.0411 6.0411 6.3357 6.3357 6.4791 6.4791 6.6917 6.6917 6.9024 6.9024 10.0416 10.0416 10.5103 10.5103 13.5012 13.5012 13.9264 13.9264 15.9749 15.9749 17.7022 17.7022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5866 ( 2222 PWs) bands (ev): 2.9367 2.9367 3.1450 3.1450 3.4219 3.4219 3.5790 3.5790 4.0440 4.0440 4.2400 4.2400 4.7489 4.7489 5.3774 5.3774 5.7413 5.7413 5.8378 5.8378 5.9497 5.9497 6.0330 6.0330 6.3598 6.3598 6.6044 6.6044 6.7522 6.7522 7.4359 7.4359 8.9125 8.9125 11.0312 11.0312 12.6167 12.6167 14.7742 14.7742 15.9607 15.9607 16.6436 16.6436 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2228 PWs) bands (ev): 2.9027 2.9027 3.0908 3.0908 3.5915 3.5915 3.5921 3.5921 4.1802 4.1802 4.2866 4.2866 4.4909 4.4909 5.3640 5.3640 5.3870 5.3870 5.5632 5.5632 5.6821 5.6821 6.2191 6.2191 6.2827 6.2827 6.5697 6.5697 6.8007 6.8007 6.8870 6.8870 7.4926 7.4926 11.5226 11.5226 12.6876 12.6876 18.1530 18.1530 18.2634 18.2634 19.3871 19.3871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1955 ( 2216 PWs) bands (ev): 2.9327 2.9327 3.0776 3.0776 3.5241 3.5241 3.6104 3.6104 4.1505 4.1505 4.2795 4.2795 4.5482 4.5482 5.3794 5.3794 5.5379 5.5379 5.6655 5.6655 5.7699 5.7699 6.2112 6.2112 6.2478 6.2478 6.5573 6.5573 6.7461 6.7461 7.0137 7.0137 7.7308 7.7308 12.0471 12.0471 12.4289 12.4289 15.4342 15.4342 16.4042 16.4042 19.4737 19.4737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3910 ( 2212 PWs) bands (ev): 2.9900 2.9900 3.0525 3.0525 3.4241 3.4241 3.6243 3.6243 4.0032 4.0032 4.3184 4.3184 4.7229 4.7229 5.3003 5.3003 5.7255 5.7255 5.7951 5.7951 6.0528 6.0528 6.1528 6.1528 6.3142 6.3142 6.6058 6.6058 6.6572 6.6572 7.5872 7.5872 8.4588 8.4588 11.2296 11.2296 12.6196 12.6196 13.4235 13.4235 15.4185 15.4185 17.4736 17.4736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.5866 ( 2208 PWs) bands (ev): 3.0180 3.0180 3.0400 3.0400 3.3795 3.3795 3.6320 3.6320 3.9281 3.9281 4.3336 4.3336 4.8234 4.8234 5.2214 5.2214 5.7982 5.7982 5.9409 5.9409 5.9882 5.9882 6.1439 6.1439 6.4750 6.4750 6.5871 6.5871 6.6588 6.6588 8.3409 8.3409 9.3162 9.3162 10.0871 10.0871 11.0497 11.0497 14.4059 14.4059 15.7594 15.7594 16.3086 16.3086 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 2223 PWs) bands (ev): 2.9482 2.9482 3.1048 3.1048 3.4269 3.4269 3.6657 3.6657 3.9421 3.9421 4.1845 4.1845 4.3662 4.3662 5.0135 5.0135 5.5254 5.5254 5.6093 5.6093 5.9369 5.9369 6.0290 6.0290 6.1090 6.1090 6.4129 6.4129 6.4419 6.4419 6.7158 6.7158 10.3865 10.3865 10.6148 10.6148 14.9106 14.9106 15.7159 15.7159 16.7007 16.7007 19.5486 19.5486 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1955 ( 2218 PWs) bands (ev): 2.9458 2.9458 3.1274 3.1274 3.4300 3.4300 3.6344 3.6344 4.0379 4.0379 4.2532 4.2532 4.4256 4.4256 5.0425 5.0425 5.4429 5.4429 5.7468 5.7468 5.8411 5.8411 6.0123 6.0123 6.1445 6.1445 6.4414 6.4414 6.5707 6.5707 6.7144 6.7144 10.6036 10.6036 10.8812 10.8812 13.0703 13.0703 16.3105 16.3105 16.8229 16.8229 18.9108 18.9108 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.3910 ( 2214 PWs) bands (ev): 2.9182 2.9182 3.1757 3.1757 3.4464 3.4464 3.5714 3.5714 4.1096 4.1096 4.2542 4.2542 4.6214 4.6214 5.2823 5.2823 5.5421 5.5421 5.7645 5.7645 5.8744 5.8744 6.0701 6.0701 6.1735 6.1735 6.5309 6.5309 6.7002 6.7002 6.8438 6.8438 9.9293 9.9293 11.5451 11.5451 12.2295 12.2295 15.4259 15.4259 16.3990 16.3990 17.9824 17.9824 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 0.5616 0.5616 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.5866 ( 2220 PWs) bands (ev): 2.9028 2.9028 3.1953 3.1953 3.4542 3.4542 3.5408 3.5408 4.1274 4.1274 4.1970 4.1970 4.6968 4.6968 5.4054 5.4054 5.6906 5.6906 5.8209 5.8209 5.8574 5.8574 6.1313 6.1313 6.1783 6.1783 6.6774 6.6774 6.7700 6.7700 7.2803 7.2803 8.5735 8.5735 12.0421 12.0421 13.4648 13.4648 13.6428 13.6428 15.4364 15.4364 18.2182 18.2182 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 2231 PWs) bands (ev): 2.8473 2.8473 3.1080 3.1080 3.5542 3.5542 3.6438 3.6438 4.1226 4.1226 4.1949 4.1949 4.6115 4.6115 5.1538 5.1538 5.4760 5.4760 5.6796 5.6796 5.9362 5.9362 6.2426 6.2426 6.3334 6.3334 6.5613 6.5613 6.6078 6.6078 6.8334 6.8334 8.0534 8.0534 9.5947 9.5947 15.0539 15.0539 17.3807 17.3807 18.5011 18.5011 19.3911 19.3911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1955 ( 2231 PWs) bands (ev): 2.8684 2.8684 3.1101 3.1101 3.5287 3.5287 3.6145 3.6145 4.1259 4.1259 4.2644 4.2644 4.6215 4.6215 5.2443 5.2443 5.4479 5.4479 5.7801 5.7801 5.9317 5.9317 6.2117 6.2117 6.3440 6.3440 6.4597 6.4597 6.7132 6.7132 6.9167 6.9167 8.3816 8.3816 9.9832 9.9832 14.0145 14.0145 15.8217 15.8217 17.4984 17.4984 17.9769 17.9769 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.3910 ( 2222 PWs) bands (ev): 2.9009 2.9009 3.1166 3.1166 3.4583 3.4583 3.5871 3.5871 4.1194 4.1194 4.3200 4.3200 4.6664 4.6664 5.2766 5.2766 5.5754 5.5754 5.8763 5.8763 5.9895 5.9895 6.1479 6.1479 6.3447 6.3447 6.5197 6.5197 6.7919 6.7919 7.4303 7.4303 9.2550 9.2550 10.6202 10.6202 11.9980 11.9980 13.6297 13.6297 15.6313 15.6313 17.6105 17.6105 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.5866 ( 2224 PWs) bands (ev): 2.9120 2.9120 3.1222 3.1222 3.4193 3.4193 3.5802 3.5802 4.1038 4.1038 4.3239 4.3239 4.7012 4.7012 5.2271 5.2271 5.7219 5.7219 5.8997 5.8997 6.0282 6.0282 6.1146 6.1146 6.3221 6.3221 6.5734 6.5734 6.8232 6.8232 8.2449 8.2449 9.7808 9.7808 10.1181 10.1181 11.8768 11.8768 12.4244 12.4244 14.3695 14.3695 18.4038 18.4038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 2223 PWs) bands (ev): 2.7302 2.7302 3.1159 3.1159 3.5905 3.5905 3.6779 3.6779 4.1104 4.1104 4.1996 4.1996 4.6634 4.6634 5.1569 5.1569 5.4984 5.4984 6.0537 6.0537 6.1762 6.1762 6.2957 6.2957 6.5190 6.5190 6.5687 6.5687 7.0645 7.0645 7.2835 7.2835 7.4156 7.4156 7.4976 7.4976 17.0870 17.0870 17.9792 17.9792 18.7554 18.7554 19.3838 19.3847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1955 ( 2229 PWs) bands (ev): 2.7616 2.7616 3.1271 3.1271 3.5983 3.5983 3.6088 3.6088 4.1830 4.1830 4.2171 4.2171 4.6493 4.6493 5.2248 5.2248 5.4385 5.4385 6.0380 6.0380 6.0759 6.0759 6.3032 6.3032 6.3041 6.3041 6.5045 6.5045 7.0030 7.0030 7.6279 7.6279 7.9388 7.9388 8.0380 8.0380 15.1784 15.1784 16.1257 16.1257 16.4350 16.4350 19.7879 19.8024 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3910 ( 2226 PWs) bands (ev): 2.8232 2.8232 3.1472 3.1472 3.4624 3.4624 3.6173 3.6173 4.2439 4.2439 4.2715 4.2715 4.6653 4.6653 5.1991 5.1991 5.5113 5.5113 5.8607 5.8607 6.1086 6.1086 6.2266 6.2266 6.2930 6.2930 6.4244 6.4244 6.9945 6.9945 8.6623 8.6623 8.9138 8.9138 9.0439 9.0439 12.5593 12.5593 13.6745 13.6745 13.8743 13.8743 20.5519 20.5519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.5866 ( 2220 PWs) bands (ev): 2.8545 2.8545 3.1557 3.1557 3.3882 3.3882 3.6294 3.6294 4.2546 4.2546 4.2714 4.2714 4.7131 4.7131 5.0990 5.0990 5.6938 5.6938 5.7543 5.7543 6.1531 6.1531 6.2453 6.2453 6.2635 6.2635 6.3989 6.3989 6.9945 6.9945 9.6360 9.6360 9.7947 9.7947 10.3196 10.3196 10.3395 10.3395 12.3873 12.3873 12.5545 12.5545 21.1945 21.1946 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.2329 ev ! total energy = -298.93634443 Ry Harris-Foulkes estimate = -298.93634443 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -21.01078206 Ry hartree contribution = 45.91822537 Ry xc contribution = -96.05605936 Ry ewald contribution = -227.78757040 Ry smearing contrib. (-TS) = -0.00015798 Ry convergence has been achieved in 9 iterations Writing output data file Hg.save init_run : 0.61s CPU 0.68s WALL ( 1 calls) electrons : 19.58s CPU 20.06s WALL ( 1 calls) Called by init_run: wfcinit : 0.45s CPU 0.49s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 16.40s CPU 16.78s WALL ( 10 calls) sum_band : 2.65s CPU 2.71s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.48s CPU 0.50s WALL ( 10 calls) mix_rho : 0.03s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 588 calls) cegterg : 15.83s CPU 16.13s WALL ( 280 calls) Called by sum_band: sum_band:bec : 0.93s CPU 0.85s WALL ( 280 calls) addusdens : 0.26s CPU 0.26s WALL ( 10 calls) Called by *egterg: h_psi : 8.48s CPU 8.75s WALL ( 1233 calls) s_psi : 0.59s CPU 0.60s WALL ( 1233 calls) g_psi : 0.03s CPU 0.02s WALL ( 925 calls) cdiaghg : 5.82s CPU 5.78s WALL ( 1177 calls) cegterg:over : 0.53s CPU 0.50s WALL ( 925 calls) cegterg:upda : 0.27s CPU 0.34s WALL ( 925 calls) cegterg:last : 0.14s CPU 0.16s WALL ( 309 calls) cdiaghg:chol : 0.34s CPU 0.32s WALL ( 1177 calls) cdiaghg:inve : 0.16s CPU 0.17s WALL ( 1177 calls) cdiaghg:para : 0.29s CPU 0.35s WALL ( 2354 calls) Called by h_psi: h_psi:vloc : 7.06s CPU 7.37s WALL ( 1233 calls) h_psi:vnl : 1.40s CPU 1.36s WALL ( 1233 calls) add_vuspsi : 0.76s CPU 0.74s WALL ( 1233 calls) General routines calbec : 0.75s CPU 0.78s WALL ( 1513 calls) fft : 0.08s CPU 0.10s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 7.35s CPU 7.68s WALL ( 182512 calls) interpolate : 0.04s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 3.78s CPU 3.93s WALL ( 182896 calls) PWSCF : 21.88s CPU 23.11s WALL This run was terminated on: 19:31:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=