Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:25:36 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 file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 66 38 10 4746 2028 298 Max 67 39 11 4759 2055 309 Sum 2407 1381 379 171183 73339 10897 bravais-lattice index = 14 lattice parameter (alat) = 9.1992 a.u. unit-cell volume = 1196.4423 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 59.0000 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)= 9.199186 celldm(2)= 1.000000 celldm(3)= 1.774651 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 1.774651 ) 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 0.563491 ) 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 PseudoPot. # 2 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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 atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) Mg 10.00 24.30500 Mg( 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 ) ( 0.8873254 ) 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 ) ( 0.8873254 ) 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 ) ( 0.8873254 ) 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 ) ( 0.8873254 ) 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 ) ( 0.8873254 ) 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 ) ( 0.8873254 ) 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 ) ( 0.8873254 ) 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 ) ( 0.8873254 ) 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 ) ( 0.8873254 ) 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 ) ( 0.8873254 ) 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 ) ( 0.8873254 ) 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 ) ( 0.8873254 ) 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 0.1878304), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1878304), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1878304), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1878304), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1878304), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1878304), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1878304), 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: 171183 G-vectors FFT dimensions: ( 60, 60, 108) Smooth grid: 73339 G-vectors FFT dimensions: ( 45, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.82 Mb ( 536, 100) NL pseudopotentials 0.62 Mb ( 268, 152) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.04 Mb ( 4755) G-vector shells 0.02 Mb ( 2331) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.27 Mb ( 536, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.46 Mb ( 152, 2, 100) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000015 0.000000 Initial potential from superposition of free atoms starting charge 83.99430, renormalised to 84.00000 Starting wfc are 96 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 3.2 secs per-process dynamical memory: 41.2 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.66E-04, avg # of iterations = 3.5 total cpu time spent up to now is 14.3 secs total energy = -959.65580934 Ry Harris-Foulkes estimate = -959.74568757 Ry estimated scf accuracy < 0.16188100 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-04, avg # of iterations = 4.2 total cpu time spent up to now is 20.2 secs total energy = -959.67874993 Ry Harris-Foulkes estimate = -959.73458789 Ry estimated scf accuracy < 0.09301914 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 3.3 total cpu time spent up to now is 25.3 secs total energy = -959.70365809 Ry Harris-Foulkes estimate = -959.70515301 Ry estimated scf accuracy < 0.00397325 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-06, avg # of iterations = 6.3 total cpu time spent up to now is 32.1 secs total energy = -959.70492599 Ry Harris-Foulkes estimate = -959.70496820 Ry estimated scf accuracy < 0.00011554 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-07, avg # of iterations = 3.9 total cpu time spent up to now is 37.6 secs total energy = -959.70495968 Ry Harris-Foulkes estimate = -959.70495966 Ry estimated scf accuracy < 0.00000134 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-09, avg # of iterations = 4.8 total cpu time spent up to now is 45.0 secs total energy = -959.70496105 Ry Harris-Foulkes estimate = -959.70496103 Ry estimated scf accuracy < 0.00000012 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 2.1 total cpu time spent up to now is 49.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9135 PWs) bands (ev): -68.6854 -68.6854 -68.6850 -68.6850 -68.6818 -68.6818 -68.6815 -68.6815 -68.6426 -68.6426 -68.6426 -68.6426 -35.6307 -35.6307 -35.6295 -35.6295 -35.6172 -35.6172 -35.6160 -35.6160 -35.5833 -35.5833 -35.5828 -35.5828 -35.3505 -35.3505 -35.3497 -35.3497 -35.3354 -35.3354 -35.3314 -35.3314 -35.3312 -35.3312 -35.3303 -35.3303 -35.3280 -35.3280 -35.3246 -35.3246 -35.3042 -35.3042 -35.3035 -35.3035 -35.2840 -35.2840 -35.2839 -35.2839 -1.2471 -1.2471 -1.2295 -1.2295 -1.1498 -1.1498 -1.1478 -1.1478 -0.6110 -0.6110 0.3886 0.3886 0.4735 0.4735 0.5944 0.5944 0.6060 0.6060 0.6469 0.6469 0.6935 0.6935 0.9132 0.9132 2.5449 2.5449 7.3883 7.3883 7.5617 7.5617 8.0529 8.0529 8.4375 8.4375 8.5494 8.5494 8.9143 8.9143 8.9310 8.9310 10.0617 10.0617 10.1877 10.1877 10.2804 10.2804 10.6019 10.6019 10.7027 10.7027 10.7263 10.7263 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 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9190 PWs) bands (ev): -68.6853 -68.6853 -68.6851 -68.6851 -68.6818 -68.6818 -68.6816 -68.6816 -68.6426 -68.6426 -68.6426 -68.6426 -35.6305 -35.6305 -35.6298 -35.6298 -35.6169 -35.6169 -35.6163 -35.6163 -35.5832 -35.5832 -35.5830 -35.5830 -35.3503 -35.3503 -35.3500 -35.3500 -35.3346 -35.3346 -35.3328 -35.3328 -35.3310 -35.3310 -35.3305 -35.3305 -35.3269 -35.3269 -35.3253 -35.3253 -35.3041 -35.3041 -35.3037 -35.3037 -35.2841 -35.2841 -35.2839 -35.2839 -1.2387 -1.2387 -1.2309 -1.2309 -1.1494 -1.1494 -1.1484 -1.1484 -0.3976 -0.3976 0.1754 0.1754 0.4744 0.4744 0.5261 0.5261 0.5990 0.5990 0.6057 0.6057 0.6585 0.6585 0.6818 0.6818 3.5928 3.5928 5.5428 5.5428 7.7411 7.7411 8.1606 8.1606 8.2667 8.2667 8.7528 8.7528 9.0954 9.0954 9.4752 9.4752 9.7597 9.7597 9.8802 9.8802 10.1107 10.1107 10.1963 10.1963 10.2439 10.2439 10.9009 10.9009 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 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9167 PWs) bands (ev): -68.6852 -68.6852 -68.6848 -68.6848 -68.6821 -68.6821 -68.6817 -68.6817 -68.6426 -68.6426 -68.6426 -68.6426 -35.6300 -35.6300 -35.6288 -35.6288 -35.6180 -35.6180 -35.6168 -35.6168 -35.5834 -35.5834 -35.5830 -35.5830 -35.3497 -35.3497 -35.3490 -35.3490 -35.3366 -35.3366 -35.3343 -35.3343 -35.3301 -35.3301 -35.3288 -35.3288 -35.3281 -35.3281 -35.3245 -35.3245 -35.3041 -35.3041 -35.3036 -35.3036 -35.2841 -35.2841 -35.2839 -35.2839 -1.2452 -1.2452 -1.2266 -1.2266 -1.1466 -1.1466 -1.1451 -1.1451 -0.3836 -0.3836 0.4433 0.4433 0.4837 0.4837 0.6019 0.6019 0.6137 0.6137 0.6439 0.6439 0.6721 0.6721 1.0417 1.0417 2.8302 2.8302 5.9012 5.9012 6.7765 6.7765 7.1700 7.1700 7.5430 7.5430 8.5897 8.5897 8.6837 8.6837 9.0768 9.0768 9.1501 9.1501 9.9405 9.9405 10.0644 10.0644 10.3737 10.3737 10.5470 10.5470 10.7038 10.7038 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9154 PWs) bands (ev): -68.6851 -68.6851 -68.6849 -68.6849 -68.6820 -68.6820 -68.6818 -68.6818 -68.6426 -68.6426 -68.6426 -68.6426 -35.6297 -35.6297 -35.6291 -35.6291 -35.6177 -35.6177 -35.6171 -35.6171 -35.5833 -35.5833 -35.5831 -35.5831 -35.3495 -35.3495 -35.3492 -35.3492 -35.3360 -35.3360 -35.3349 -35.3349 -35.3300 -35.3300 -35.3295 -35.3295 -35.3267 -35.3267 -35.3251 -35.3251 -35.3040 -35.3040 -35.3038 -35.3038 -35.2840 -35.2840 -35.2839 -35.2839 -1.2379 -1.2379 -1.2291 -1.2291 -1.1463 -1.1463 -1.1455 -1.1455 -0.1740 -0.1740 0.3520 0.3520 0.4829 0.4829 0.5339 0.5339 0.6128 0.6128 0.6162 0.6162 0.6562 0.6562 0.6987 0.6987 3.8035 3.8035 5.5783 5.5783 6.1599 6.1599 6.7989 6.7989 7.3529 7.3529 7.9722 7.9722 8.5869 8.5869 9.1046 9.1046 9.9272 9.9272 10.5780 10.5780 10.7473 10.7473 11.0012 11.0012 11.1227 11.1228 11.2679 11.2679 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9172 PWs) bands (ev): -68.6846 -68.6846 -68.6843 -68.6843 -68.6826 -68.6826 -68.6822 -68.6822 -68.6426 -68.6426 -68.6426 -68.6426 -35.6280 -35.6280 -35.6267 -35.6267 -35.6202 -35.6202 -35.6188 -35.6188 -35.5835 -35.5835 -35.5833 -35.5833 -35.3476 -35.3476 -35.3470 -35.3470 -35.3388 -35.3388 -35.3376 -35.3376 -35.3301 -35.3301 -35.3277 -35.3277 -35.3274 -35.3274 -35.3243 -35.3243 -35.3040 -35.3040 -35.3038 -35.3038 -35.2841 -35.2841 -35.2840 -35.2840 -1.2405 -1.2405 -1.2259 -1.2259 -1.1436 -1.1436 -1.1413 -1.1413 0.1869 0.1869 0.4814 0.4814 0.5234 0.5234 0.5789 0.5789 0.6424 0.6424 0.6726 0.6726 0.7145 0.7145 1.5017 1.5017 3.5914 3.5914 3.9881 3.9881 5.0445 5.0445 6.3240 6.3240 6.5243 6.5243 7.8384 7.8384 7.9011 7.9011 8.7423 8.7423 9.1955 9.1955 9.4565 9.4565 9.8985 9.8985 9.9609 9.9609 11.8938 11.8938 12.0938 12.0938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9158 PWs) bands (ev): -68.6845 -68.6845 -68.6844 -68.6844 -68.6825 -68.6825 -68.6823 -68.6823 -68.6426 -68.6426 -68.6426 -68.6426 -35.6277 -35.6277 -35.6270 -35.6270 -35.6198 -35.6198 -35.6191 -35.6191 -35.5834 -35.5834 -35.5833 -35.5833 -35.3475 -35.3475 -35.3472 -35.3472 -35.3385 -35.3385 -35.3378 -35.3378 -35.3297 -35.3297 -35.3288 -35.3288 -35.3261 -35.3261 -35.3248 -35.3248 -35.3040 -35.3040 -35.3039 -35.3039 -35.2840 -35.2840 -35.2840 -35.2840 -1.2364 -1.2364 -1.2291 -1.2291 -1.1430 -1.1430 -1.1418 -1.1418 0.3213 0.3213 0.4684 0.4684 0.5254 0.5254 0.5537 0.5537 0.6569 0.6569 0.6766 0.6766 0.7629 0.7629 1.1243 1.1243 3.7938 3.7938 4.4205 4.4205 4.8733 4.8733 6.4349 6.4349 6.6504 6.6504 7.2980 7.2980 7.6274 7.6274 8.1959 8.1959 8.7252 8.7252 9.9006 9.9006 10.4371 10.4371 10.7557 10.7557 12.1055 12.1055 12.2524 12.2525 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 0.8859 0.8859 0.0000 0.0000 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 ( 9160 PWs) bands (ev): -68.6842 -68.6842 -68.6839 -68.6839 -68.6830 -68.6830 -68.6827 -68.6827 -68.6426 -68.6426 -68.6426 -68.6426 -35.6264 -35.6264 -35.6250 -35.6250 -35.6220 -35.6220 -35.6204 -35.6204 -35.5836 -35.5836 -35.5834 -35.5834 -35.3461 -35.3461 -35.3456 -35.3456 -35.3401 -35.3401 -35.3396 -35.3396 -35.3303 -35.3303 -35.3274 -35.3274 -35.3269 -35.3269 -35.3242 -35.3242 -35.3039 -35.3039 -35.3039 -35.3039 -35.2841 -35.2841 -35.2840 -35.2840 -1.2367 -1.2367 -1.2286 -1.2286 -1.1431 -1.1431 -1.1404 -1.1404 0.4018 0.4018 0.4748 0.4748 0.5380 0.5380 0.5604 0.5604 0.6643 0.6643 0.6921 0.6921 1.2531 1.2531 1.6186 1.6186 3.2693 3.2693 3.9192 3.9192 4.4706 4.4706 5.3307 5.3307 6.1075 6.1075 7.5672 7.5672 7.6629 7.6629 8.8142 8.8142 9.0567 9.0567 9.2934 9.2934 10.5052 10.5052 10.6536 10.6536 10.8079 10.8079 10.8823 10.8823 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 0.9985 0.9985 0.3622 0.3622 0.0000 0.0000 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 ( 9152 PWs) bands (ev): -68.6841 -68.6841 -68.6840 -68.6840 -68.6829 -68.6829 -68.6827 -68.6827 -68.6426 -68.6426 -68.6426 -68.6426 -35.6261 -35.6261 -35.6254 -35.6254 -35.6215 -35.6215 -35.6207 -35.6207 -35.5835 -35.5835 -35.5835 -35.5835 -35.3460 -35.3460 -35.3457 -35.3457 -35.3399 -35.3399 -35.3396 -35.3396 -35.3299 -35.3299 -35.3286 -35.3286 -35.3257 -35.3257 -35.3246 -35.3246 -35.3039 -35.3039 -35.3039 -35.3039 -35.2841 -35.2841 -35.2840 -35.2840 -1.2350 -1.2350 -1.2308 -1.2308 -1.1424 -1.1424 -1.1409 -1.1409 0.4256 0.4256 0.4634 0.4634 0.5400 0.5400 0.5491 0.5491 0.6734 0.6734 0.6934 0.6934 1.3676 1.3676 1.5911 1.5911 2.9753 2.9753 3.3415 3.3415 5.4125 5.4125 6.1872 6.1872 6.3955 6.3955 7.0041 7.0041 7.4563 7.4563 7.7711 7.7711 8.6954 8.6954 8.7982 8.7982 10.2450 10.2450 10.5705 10.5705 11.9778 11.9778 12.3404 12.3404 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 9137 PWs) bands (ev): -68.6848 -68.6848 -68.6844 -68.6844 -68.6824 -68.6824 -68.6821 -68.6821 -68.6426 -68.6426 -68.6426 -68.6426 -35.6286 -35.6286 -35.6272 -35.6272 -35.6196 -35.6196 -35.6182 -35.6182 -35.5835 -35.5835 -35.5832 -35.5832 -35.3481 -35.3481 -35.3476 -35.3476 -35.3382 -35.3382 -35.3366 -35.3366 -35.3303 -35.3303 -35.3278 -35.3278 -35.3276 -35.3276 -35.3242 -35.3242 -35.3041 -35.3041 -35.3037 -35.3037 -35.2840 -35.2840 -35.2840 -35.2840 -1.2418 -1.2418 -1.2253 -1.2253 -1.1430 -1.1430 -1.1418 -1.1418 0.0296 0.0296 0.4762 0.4762 0.5130 0.5130 0.6070 0.6070 0.6091 0.6091 0.6528 0.6528 0.6823 0.6823 1.3559 1.3559 3.3561 3.3561 4.8029 4.8029 5.1906 5.1906 6.2989 6.2989 6.9169 6.9169 7.2984 7.2984 8.1779 8.1779 9.1548 9.1548 9.2940 9.2940 9.7939 9.7939 9.9321 9.9321 11.1259 11.1259 11.5100 11.5100 11.6079 11.6079 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 0.0000 0.0000 0.0000 0.0000 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 ( 9151 PWs) bands (ev): -68.6847 -68.6847 -68.6845 -68.6845 -68.6823 -68.6823 -68.6822 -68.6822 -68.6426 -68.6426 -68.6426 -68.6426 -35.6283 -35.6283 -35.6276 -35.6276 -35.6192 -35.6192 -35.6185 -35.6185 -35.5834 -35.5834 -35.5833 -35.5833 -35.3480 -35.3480 -35.3478 -35.3478 -35.3378 -35.3378 -35.3370 -35.3370 -35.3302 -35.3302 -35.3285 -35.3285 -35.3265 -35.3265 -35.3247 -35.3247 -35.3040 -35.3040 -35.3038 -35.3038 -35.2840 -35.2840 -35.2840 -35.2840 -1.2368 -1.2368 -1.2285 -1.2285 -1.1427 -1.1427 -1.1419 -1.1419 0.2097 0.2097 0.4616 0.4616 0.5148 0.5148 0.5817 0.5817 0.6179 0.6179 0.6375 0.6375 0.7003 0.7003 0.9423 0.9423 4.0592 4.0592 4.9722 4.9722 5.1926 5.1926 5.9204 5.9204 6.4126 6.4126 6.6904 6.6904 8.7291 8.7291 9.1787 9.1787 9.8915 9.8915 9.9810 9.9810 10.3670 10.3670 10.5162 10.5162 10.8936 10.8936 11.2220 11.2220 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 0.0000 0.0000 0.0000 0.0000 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 ( 9168 PWs) bands (ev): -68.6842 -68.6842 -68.6839 -68.6839 -68.6830 -68.6830 -68.6827 -68.6827 -68.6426 -68.6426 -68.6426 -68.6426 -35.6264 -35.6264 -35.6250 -35.6250 -35.6219 -35.6219 -35.6204 -35.6204 -35.5836 -35.5836 -35.5834 -35.5834 -35.3462 -35.3462 -35.3457 -35.3457 -35.3397 -35.3397 -35.3394 -35.3394 -35.3311 -35.3311 -35.3274 -35.3274 -35.3269 -35.3269 -35.3238 -35.3238 -35.3041 -35.3041 -35.3037 -35.3037 -35.2841 -35.2841 -35.2840 -35.2840 -1.2369 -1.2369 -1.2279 -1.2279 -1.1402 -1.1402 -1.1388 -1.1388 0.3990 0.3990 0.4765 0.4765 0.5666 0.5666 0.5851 0.5851 0.6383 0.6383 0.6649 0.6649 1.0716 1.0716 1.7362 1.7362 3.5883 3.5883 4.2085 4.2085 4.3876 4.3876 5.1379 5.1379 5.8195 5.8195 6.3736 6.3736 7.4895 7.4895 9.2477 9.2477 9.8584 9.8584 10.2499 10.2499 10.8968 10.8968 11.2439 11.2439 11.4650 11.4650 11.6469 11.6469 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 0.0000 0.0000 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 ( 9165 PWs) bands (ev): -68.6841 -68.6841 -68.6840 -68.6840 -68.6829 -68.6829 -68.6827 -68.6827 -68.6426 -68.6426 -68.6426 -68.6426 -35.6261 -35.6261 -35.6254 -35.6254 -35.6215 -35.6215 -35.6207 -35.6207 -35.5836 -35.5836 -35.5834 -35.5834 -35.3462 -35.3462 -35.3457 -35.3457 -35.3397 -35.3397 -35.3394 -35.3394 -35.3310 -35.3310 -35.3279 -35.3279 -35.3263 -35.3263 -35.3240 -35.3240 -35.3041 -35.3041 -35.3037 -35.3037 -35.2841 -35.2841 -35.2840 -35.2840 -1.2352 -1.2352 -1.2300 -1.2300 -1.1397 -1.1397 -1.1387 -1.1387 0.4281 0.4281 0.4642 0.4642 0.5671 0.5671 0.5775 0.5775 0.6473 0.6473 0.6649 0.6649 1.2074 1.2074 1.5539 1.5539 3.3965 3.3965 3.8099 3.8099 4.9588 4.9588 5.5404 5.5404 5.6890 5.6890 6.6823 6.6823 7.8492 7.8492 8.6446 8.6446 9.0907 9.0907 9.6155 9.6155 10.1925 10.1925 10.5385 10.5385 11.9705 11.9705 12.3627 12.3627 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 0.0000 0.0000 0.0000 0.0000 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 ( 9159 PWs) bands (ev): -68.6836 -68.6836 -68.6836 -68.6836 -68.6833 -68.6833 -68.6833 -68.6833 -68.6426 -68.6426 -68.6426 -68.6426 -35.6244 -35.6244 -35.6241 -35.6241 -35.6227 -35.6227 -35.6226 -35.6226 -35.5836 -35.5836 -35.5834 -35.5834 -35.3455 -35.3455 -35.3445 -35.3445 -35.3407 -35.3407 -35.3399 -35.3399 -35.3320 -35.3320 -35.3277 -35.3277 -35.3263 -35.3263 -35.3233 -35.3233 -35.3042 -35.3042 -35.3037 -35.3036 -35.2841 -35.2841 -35.2840 -35.2840 -1.2334 -1.2334 -1.2306 -1.2306 -1.1369 -1.1369 -1.1365 -1.1365 0.4453 0.4453 0.4702 0.4702 0.5954 0.5954 0.6166 0.6166 0.6276 0.6276 0.6389 0.6389 1.6064 1.6064 1.6121 1.6121 3.6674 3.6674 4.2056 4.2056 4.4033 4.4033 5.0791 5.0791 5.2230 5.2230 5.3986 5.3986 6.6024 6.6024 10.8157 10.8157 10.8505 10.8505 10.9232 10.9232 10.9259 10.9259 11.6791 11.6791 11.6915 11.6915 11.7772 11.7772 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 0.0000 0.0000 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 ( 9174 PWs) bands (ev): -68.6836 -68.6836 -68.6836 -68.6836 -68.6833 -68.6833 -68.6833 -68.6833 -68.6426 -68.6426 -68.6426 -68.6426 -35.6243 -35.6243 -35.6240 -35.6240 -35.6229 -35.6229 -35.6227 -35.6227 -35.5836 -35.5836 -35.5835 -35.5835 -35.3455 -35.3455 -35.3445 -35.3445 -35.3407 -35.3407 -35.3399 -35.3399 -35.3318 -35.3318 -35.3279 -35.3279 -35.3262 -35.3262 -35.3234 -35.3234 -35.3042 -35.3042 -35.3037 -35.3037 -35.2841 -35.2841 -35.2840 -35.2840 -1.2346 -1.2346 -1.2305 -1.2305 -1.1367 -1.1367 -1.1358 -1.1358 0.4522 0.4522 0.4620 0.4620 0.5950 0.5950 0.6130 0.6130 0.6280 0.6280 0.6415 0.6415 1.6653 1.6653 1.6738 1.6738 3.6844 3.6844 3.7907 3.7907 3.9269 3.9269 4.5940 4.5940 6.2513 6.2513 6.3353 6.3353 7.6345 7.6345 8.6830 8.6830 8.7369 8.7369 9.4718 9.4718 11.7063 11.7063 11.7345 11.7345 11.9769 11.9769 12.3459 12.3461 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 0.8213 0.8213 0.0000 0.0000 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 7.6552 ev ! total energy = -959.70496106 Ry Harris-Foulkes estimate = -959.70496107 Ry estimated scf accuracy < 9.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -658.66706062 Ry hartree contribution = 340.36534619 Ry xc contribution = -169.36554489 Ry ewald contribution = -472.03754991 Ry smearing contrib. (-TS) = -0.00015182 Ry convergence has been achieved in 7 iterations Writing output data file Mg3Hg.save init_run : 1.61s CPU 1.73s WALL ( 1 calls) electrons : 45.15s CPU 46.25s WALL ( 1 calls) Called by init_run: wfcinit : 1.26s CPU 1.30s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 39.17s CPU 39.57s WALL ( 8 calls) sum_band : 5.32s CPU 5.67s WALL ( 8 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.04s CPU 0.06s WALL ( 8 calls) newd : 0.58s CPU 0.96s WALL ( 8 calls) mix_rho : 0.03s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.10s WALL ( 238 calls) cegterg : 38.20s CPU 38.56s WALL ( 112 calls) Called by sum_band: sum_band:bec : 0.36s CPU 0.36s WALL ( 112 calls) addusdens : 0.44s CPU 0.73s WALL ( 8 calls) Called by *egterg: h_psi : 22.82s CPU 22.99s WALL ( 591 calls) s_psi : 1.22s CPU 1.21s WALL ( 591 calls) g_psi : 0.06s CPU 0.06s WALL ( 465 calls) cdiaghg : 9.42s CPU 9.56s WALL ( 563 calls) cegterg:over : 1.88s CPU 1.89s WALL ( 465 calls) cegterg:upda : 1.84s CPU 1.88s WALL ( 465 calls) cegterg:last : 0.51s CPU 0.54s WALL ( 112 calls) cdiaghg:chol : 0.53s CPU 0.57s WALL ( 563 calls) cdiaghg:inve : 0.44s CPU 0.43s WALL ( 563 calls) cdiaghg:para : 0.76s CPU 0.76s WALL ( 1126 calls) Called by h_psi: h_psi:vloc : 20.29s CPU 20.38s WALL ( 591 calls) h_psi:vnl : 2.42s CPU 2.50s WALL ( 591 calls) add_vuspsi : 1.14s CPU 1.19s WALL ( 591 calls) General routines calbec : 1.72s CPU 1.76s WALL ( 703 calls) fft : 0.10s CPU 0.12s WALL ( 242 calls) ffts : 0.01s CPU 0.02s WALL ( 64 calls) fftw : 22.40s CPU 22.53s WALL ( 147228 calls) interpolate : 0.04s CPU 0.05s WALL ( 64 calls) Parallel routines fft_scatter : 7.43s CPU 7.37s WALL ( 147534 calls) PWSCF : 49.95s CPU 52.42s WALL This run was terminated on: 19:26:29 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=