Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:42:19 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 62 33 9 4302 1717 261 Max 63 34 10 4310 1746 268 Sum 2233 1213 349 155049 62345 9521 bravais-lattice index = 14 lattice parameter (alat) = 8.6493 a.u. unit-cell volume = 1018.8651 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 433.0000 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)= 8.649276 celldm(2)= 1.000000 celldm(3)= 1.818222 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 1.818222 ) 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 0.549988 ) PseudoPot. # 1 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 PseudoPot. # 2 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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 Mg 10.00 24.30500 Mg( 1.00) Pt 10.00 195.08400 Pt( 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 ) ( -0.9091108 ) 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 ) ( 0.9091108 ) 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 ) ( -0.9091108 ) 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 ) ( -0.9091108 ) 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 ) ( 0.9091108 ) 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 ) ( 0.9091108 ) 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 ) ( 0.9091108 ) 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 ) ( -0.9091108 ) 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 ) ( 0.9091108 ) 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 ) ( 0.9091108 ) 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 ) ( -0.9091108 ) 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 ) ( -0.9091108 ) 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 0.1833293), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1833293), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1833293), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1833293), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1833293), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1833293), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1833293), 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: 155049 G-vectors FFT dimensions: ( 60, 60, 108) Smooth grid: 62345 G-vectors FFT dimensions: ( 45, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 458, 96) NL pseudopotentials 0.53 Mb ( 229, 152) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 4304) G-vector shells 0.02 Mb ( 2025) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.68 Mb ( 458, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.45 Mb ( 152, 2, 96) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000014 0.000000 Initial potential from superposition of free atoms starting charge 79.99411, renormalised to 80.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 37.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 2.6 total cpu time spent up to now is 12.8 secs total energy = -890.93134954 Ry Harris-Foulkes estimate = -891.02032025 Ry estimated scf accuracy < 0.19035501 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-04, avg # of iterations = 3.1 total cpu time spent up to now is 17.4 secs total energy = -890.90931091 Ry Harris-Foulkes estimate = -891.00556764 Ry estimated scf accuracy < 0.17750491 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-04, avg # of iterations = 3.0 total cpu time spent up to now is 21.8 secs total energy = -890.95607522 Ry Harris-Foulkes estimate = -890.97858851 Ry estimated scf accuracy < 0.06333556 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.92E-05, avg # of iterations = 2.6 total cpu time spent up to now is 26.0 secs total energy = -890.96690742 Ry Harris-Foulkes estimate = -890.96703485 Ry estimated scf accuracy < 0.00027249 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-07, avg # of iterations = 7.0 total cpu time spent up to now is 33.2 secs total energy = -890.96708657 Ry Harris-Foulkes estimate = -890.96709782 Ry estimated scf accuracy < 0.00003193 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-08, avg # of iterations = 2.2 total cpu time spent up to now is 37.5 secs total energy = -890.96709280 Ry Harris-Foulkes estimate = -890.96709278 Ry estimated scf accuracy < 0.00000038 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-10, avg # of iterations = 4.0 total cpu time spent up to now is 44.0 secs total energy = -890.96709308 Ry Harris-Foulkes estimate = -890.96709313 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-10, avg # of iterations = 2.1 total cpu time spent up to now is 48.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7779 PWs) bands (ev): -67.1906 -67.1906 -67.1872 -67.1872 -67.1868 -67.1868 -67.1834 -67.1834 -66.9582 -66.9582 -66.9581 -66.9581 -34.1397 -34.1397 -34.1315 -34.1315 -34.1258 -34.1258 -34.1171 -34.1171 -33.9040 -33.9040 -33.9038 -33.9038 -33.8557 -33.8557 -33.8537 -33.8537 -33.8512 -33.8512 -33.8426 -33.8426 -33.8379 -33.8379 -33.8332 -33.8332 -33.8290 -33.8290 -33.8187 -33.8187 -33.6308 -33.6308 -33.6304 -33.6304 -33.5936 -33.5936 -33.5936 -33.5936 0.5788 0.5788 2.0099 2.0099 3.7827 3.7827 4.2086 4.2086 4.2336 4.2336 4.2940 4.2940 4.7383 4.7383 5.1684 5.1684 5.2339 5.2339 5.4084 5.4084 5.6735 5.6735 5.8725 5.8725 5.8748 5.8748 9.4056 9.4056 9.8213 9.8213 10.3139 10.3139 10.8877 10.8877 10.9052 10.9052 11.3658 11.3658 12.2843 12.2843 12.7113 12.7113 12.8563 12.8563 13.1033 13.1033 13.1431 13.1431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1833 ( 7820 PWs) bands (ev): -67.1901 -67.1901 -67.1888 -67.1888 -67.1852 -67.1852 -67.1839 -67.1839 -66.9582 -66.9582 -66.9581 -66.9581 -34.1384 -34.1384 -34.1348 -34.1348 -34.1225 -34.1225 -34.1186 -34.1186 -33.9040 -33.9040 -33.9039 -33.9039 -33.8549 -33.8549 -33.8526 -33.8526 -33.8516 -33.8516 -33.8464 -33.8464 -33.8365 -33.8365 -33.8342 -33.8342 -33.8256 -33.8256 -33.8207 -33.8207 -33.6307 -33.6307 -33.6306 -33.6306 -33.5936 -33.5936 -33.5936 -33.5936 0.8162 0.8162 1.4619 1.4619 4.1080 4.1080 4.2130 4.2130 4.2257 4.2257 4.2608 4.2608 5.0836 5.0836 5.1639 5.1639 5.2559 5.2559 5.4071 5.4071 5.7253 5.7253 5.8262 5.8262 6.1750 6.1750 7.7360 7.7360 10.0015 10.0015 10.4748 10.4748 10.5333 10.5333 11.0675 11.0675 12.0838 12.0838 12.2802 12.2802 12.4339 12.4339 12.6500 12.6500 12.7134 12.7134 12.8505 12.8505 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7808 PWs) bands (ev): -67.1904 -67.1904 -67.1870 -67.1870 -67.1870 -67.1870 -67.1836 -67.1836 -66.9582 -66.9582 -66.9581 -66.9581 -34.1391 -34.1391 -34.1307 -34.1307 -34.1268 -34.1268 -34.1180 -34.1180 -33.9049 -33.9049 -33.9045 -33.9045 -33.8552 -33.8552 -33.8532 -33.8532 -33.8508 -33.8508 -33.8420 -33.8420 -33.8389 -33.8389 -33.8344 -33.8344 -33.8273 -33.8273 -33.8190 -33.8190 -33.6307 -33.6307 -33.6304 -33.6304 -33.5937 -33.5937 -33.5937 -33.5937 0.8637 0.8637 2.3009 2.3009 3.8555 3.8555 4.2238 4.2238 4.2313 4.2313 4.3227 4.3227 4.7706 4.7706 5.1811 5.1811 5.2496 5.2496 5.3865 5.3865 5.6039 5.6039 5.8459 5.8459 5.9588 5.9588 8.2332 8.2332 9.0538 9.0538 9.4681 9.4681 9.7659 9.7659 10.7593 10.7593 10.8924 10.8924 11.4592 11.4592 12.1528 12.1528 12.5785 12.5785 12.7041 12.7041 12.9689 12.9689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1833 ( 7833 PWs) bands (ev): -67.1899 -67.1899 -67.1887 -67.1887 -67.1853 -67.1853 -67.1841 -67.1841 -66.9582 -66.9582 -66.9582 -66.9582 -34.1378 -34.1378 -34.1342 -34.1342 -34.1232 -34.1232 -34.1194 -34.1194 -33.9048 -33.9048 -33.9046 -33.9046 -33.8545 -33.8545 -33.8526 -33.8526 -33.8507 -33.8507 -33.8458 -33.8458 -33.8370 -33.8370 -33.8348 -33.8348 -33.8248 -33.8248 -33.8207 -33.8207 -33.6307 -33.6307 -33.6305 -33.6305 -33.5937 -33.5937 -33.5937 -33.5937 1.0999 1.0999 1.7445 1.7445 4.1118 4.1118 4.2117 4.2117 4.2493 4.2493 4.2942 4.2942 5.1146 5.1146 5.1752 5.1752 5.2633 5.2633 5.3966 5.3966 5.6768 5.6768 5.8075 5.8075 6.2651 6.2651 7.8150 7.8150 8.4925 8.4925 9.0775 9.0775 9.5698 9.5698 10.2350 10.2350 11.2496 11.2496 11.5940 11.5940 12.6691 12.6691 13.3212 13.3212 13.4147 13.4147 13.5415 13.5415 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7792 PWs) bands (ev): -67.1898 -67.1898 -67.1876 -67.1876 -67.1864 -67.1864 -67.1842 -67.1842 -66.9581 -66.9581 -66.9581 -66.9581 -34.1372 -34.1372 -34.1293 -34.1293 -34.1284 -34.1284 -34.1202 -34.1202 -33.9066 -33.9066 -33.9059 -33.9059 -33.8555 -33.8555 -33.8508 -33.8508 -33.8492 -33.8492 -33.8416 -33.8416 -33.8406 -33.8406 -33.8356 -33.8356 -33.8248 -33.8248 -33.8196 -33.8196 -33.6306 -33.6306 -33.6303 -33.6303 -33.5939 -33.5939 -33.5938 -33.5938 1.6783 1.6783 3.0718 3.0718 3.9696 3.9696 4.1381 4.1381 4.2713 4.2713 4.3649 4.3649 4.6879 4.6879 5.3011 5.3011 5.3314 5.3314 5.3805 5.3805 5.4927 5.4927 5.7878 5.7878 6.1956 6.1956 6.4855 6.4855 7.0884 7.0884 8.2249 8.2249 8.8634 8.8634 9.7878 9.7878 10.5774 10.5774 11.0014 11.0014 12.1241 12.1241 12.2587 12.2587 12.4180 12.4180 12.7651 12.7651 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 0.0000 0.0000 0.0000 0.0000 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 0.1833 ( 7799 PWs) bands (ev): -67.1894 -67.1894 -67.1885 -67.1885 -67.1855 -67.1855 -67.1846 -67.1846 -66.9581 -66.9581 -66.9581 -66.9581 -34.1361 -34.1361 -34.1330 -34.1330 -34.1246 -34.1246 -34.1214 -34.1214 -33.9064 -33.9064 -33.9060 -33.9060 -33.8546 -33.8546 -33.8524 -33.8524 -33.8476 -33.8476 -33.8439 -33.8439 -33.8387 -33.8387 -33.8362 -33.8362 -33.8235 -33.8235 -33.8209 -33.8209 -33.6305 -33.6305 -33.6304 -33.6304 -33.5939 -33.5939 -33.5938 -33.5938 1.9051 1.9051 2.5245 2.5245 4.0697 4.0697 4.1338 4.1338 4.2974 4.2974 4.3437 4.3437 5.0200 5.0200 5.2113 5.2113 5.3558 5.3558 5.4080 5.4080 5.6283 5.6283 5.7900 5.7900 6.0855 6.0855 6.6573 6.6573 7.1296 7.1296 8.3896 8.3896 8.5921 8.5921 9.2978 9.2978 10.3420 10.3420 10.8289 10.8289 11.6937 11.6937 12.5303 12.5303 13.0140 13.0140 13.4948 13.4948 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 0.5562 0.5562 0.0000 0.0000 0.0000 0.0000 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 ( 7820 PWs) bands (ev): -67.1893 -67.1893 -67.1880 -67.1880 -67.1860 -67.1860 -67.1847 -67.1847 -66.9582 -66.9582 -66.9581 -66.9581 -34.1356 -34.1356 -34.1311 -34.1311 -34.1268 -34.1268 -34.1219 -34.1219 -33.9074 -33.9074 -33.9065 -33.9065 -33.8558 -33.8558 -33.8491 -33.8491 -33.8480 -33.8480 -33.8436 -33.8436 -33.8397 -33.8397 -33.8365 -33.8365 -33.8236 -33.8236 -33.8202 -33.8202 -33.6305 -33.6305 -33.6303 -33.6303 -33.5940 -33.5940 -33.5939 -33.5939 2.5907 2.5907 3.2418 3.2418 3.8716 3.8716 4.1337 4.1337 4.2872 4.2872 4.4507 4.4507 4.9094 4.9094 5.1057 5.1057 5.3248 5.3248 5.3385 5.3385 5.5737 5.5737 5.6095 5.6095 5.8125 5.8125 5.9548 5.9548 6.7398 6.7398 7.7723 7.7723 7.9827 7.9827 9.3145 9.3145 10.5096 10.5096 11.0247 11.0247 12.0777 12.0777 12.5768 12.5768 12.9504 12.9504 13.0831 13.0832 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 k = 0.0000-0.5774 0.1833 ( 7782 PWs) bands (ev): -67.1890 -67.1890 -67.1884 -67.1884 -67.1855 -67.1855 -67.1849 -67.1849 -66.9581 -66.9581 -66.9581 -66.9581 -34.1348 -34.1348 -34.1327 -34.1327 -34.1250 -34.1250 -34.1228 -34.1228 -33.9072 -33.9072 -33.9067 -33.9067 -33.8549 -33.8549 -33.8523 -33.8523 -33.8453 -33.8453 -33.8426 -33.8426 -33.8400 -33.8400 -33.8374 -33.8374 -33.8227 -33.8227 -33.8210 -33.8210 -33.6305 -33.6305 -33.6303 -33.6303 -33.5939 -33.5939 -33.5939 -33.5939 2.7669 2.7669 3.1229 3.1229 3.8962 3.8962 4.0527 4.0527 4.3053 4.3053 4.3869 4.3869 4.7009 4.7009 4.8276 4.8276 5.3364 5.3364 5.4089 5.4089 5.6675 5.6675 5.6989 5.6989 5.8226 5.8226 5.8855 5.8855 7.4473 7.4473 8.0855 8.0855 8.2460 8.2460 8.8689 8.8689 10.2435 10.2435 10.2939 10.2939 11.5881 11.5881 11.7065 11.7065 12.8602 12.8602 13.3514 13.3514 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 k = 0.1667 0.2887-0.0000 ( 7799 PWs) bands (ev): -67.1900 -67.1900 -67.1874 -67.1874 -67.1866 -67.1866 -67.1841 -67.1841 -66.9582 -66.9582 -66.9581 -66.9581 -34.1378 -34.1378 -34.1293 -34.1293 -34.1283 -34.1283 -34.1195 -34.1195 -33.9062 -33.9062 -33.9055 -33.9055 -33.8547 -33.8547 -33.8519 -33.8519 -33.8500 -33.8500 -33.8414 -33.8414 -33.8407 -33.8407 -33.8351 -33.8351 -33.8255 -33.8255 -33.8193 -33.8193 -33.6306 -33.6306 -33.6303 -33.6303 -33.5939 -33.5939 -33.5938 -33.5938 1.4173 1.4173 2.8533 2.8533 3.9588 3.9588 4.1870 4.1870 4.2143 4.2143 4.3509 4.3509 4.7840 4.7840 5.2520 5.2520 5.2924 5.2924 5.4033 5.4033 5.5146 5.5146 5.7751 5.7751 6.1994 6.1994 7.0180 7.0180 7.3261 7.3261 8.5284 8.5284 9.2035 9.2035 9.6170 9.6170 10.4095 10.4095 11.3998 11.3998 11.7669 11.7669 12.5706 12.5706 12.9461 12.9461 14.0951 14.0952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1833 ( 7800 PWs) bands (ev): -67.1896 -67.1896 -67.1885 -67.1885 -67.1855 -67.1855 -67.1844 -67.1844 -66.9582 -66.9582 -66.9581 -66.9581 -34.1365 -34.1365 -34.1333 -34.1333 -34.1243 -34.1243 -34.1208 -34.1208 -33.9061 -33.9061 -33.9056 -33.9056 -33.8546 -33.8546 -33.8512 -33.8512 -33.8498 -33.8498 -33.8445 -33.8445 -33.8383 -33.8383 -33.8355 -33.8355 -33.8239 -33.8239 -33.8207 -33.8207 -33.6306 -33.6306 -33.6304 -33.6304 -33.5939 -33.5939 -33.5938 -33.5938 1.6491 1.6491 2.2854 2.2854 4.0950 4.0950 4.1747 4.1747 4.2721 4.2721 4.3294 4.3294 5.1111 5.1111 5.2286 5.2286 5.2874 5.2874 5.4492 5.4492 5.5956 5.5956 5.7927 5.7927 6.3283 6.3283 7.1571 7.1571 7.3991 7.3991 8.1897 8.1897 8.5845 8.5845 8.8666 8.8666 11.3182 11.3182 11.6480 11.6480 12.3041 12.3041 12.6765 12.6765 13.2447 13.2447 13.3599 13.3599 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 0.0000 0.0000 0.0000 0.0000 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 ( 7792 PWs) bands (ev): -67.1893 -67.1893 -67.1880 -67.1880 -67.1859 -67.1859 -67.1847 -67.1847 -66.9582 -66.9582 -66.9581 -66.9581 -34.1356 -34.1356 -34.1310 -34.1310 -34.1268 -34.1268 -34.1219 -34.1219 -33.9077 -33.9077 -33.9063 -33.9063 -33.8544 -33.8544 -33.8495 -33.8495 -33.8485 -33.8485 -33.8435 -33.8435 -33.8415 -33.8415 -33.8349 -33.8349 -33.8240 -33.8240 -33.8199 -33.8199 -33.6306 -33.6306 -33.6302 -33.6302 -33.5940 -33.5940 -33.5939 -33.5939 2.4199 2.4199 3.5923 3.5923 3.9038 3.9038 4.1200 4.1200 4.2760 4.2760 4.3709 4.3709 4.6134 4.6134 5.2249 5.2249 5.2863 5.2863 5.3530 5.3530 5.4847 5.4847 5.7090 5.7090 5.9887 5.9887 6.2082 6.2082 6.8059 6.8059 7.3100 7.3100 8.2357 8.2357 8.5476 8.5476 9.8478 9.8478 11.6774 11.6774 12.5845 12.5845 12.8270 12.8270 13.6006 13.6006 13.8028 13.8029 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 k = 0.1667 0.4811 0.1833 ( 7782 PWs) bands (ev): -67.1890 -67.1890 -67.1885 -67.1885 -67.1855 -67.1855 -67.1849 -67.1849 -66.9581 -66.9581 -66.9581 -66.9581 -34.1348 -34.1348 -34.1327 -34.1327 -34.1250 -34.1250 -34.1228 -34.1228 -33.9075 -33.9075 -33.9064 -33.9064 -33.8546 -33.8546 -33.8507 -33.8507 -33.8468 -33.8468 -33.8434 -33.8434 -33.8411 -33.8411 -33.8357 -33.8357 -33.8235 -33.8235 -33.8203 -33.8203 -33.6305 -33.6305 -33.6302 -33.6302 -33.5940 -33.5940 -33.5939 -33.5939 2.6274 2.6274 3.1718 3.1718 3.9694 3.9694 4.0838 4.0838 4.2810 4.2810 4.3642 4.3642 4.7850 4.7850 5.0316 5.0316 5.3282 5.3282 5.3990 5.3990 5.5892 5.5892 5.7406 5.7406 5.8565 5.8565 6.0730 6.0730 7.1798 7.1798 7.6477 7.6477 7.9306 7.9306 8.5961 8.5961 10.3665 10.3665 11.1017 11.1017 11.7149 11.7149 12.4398 12.4398 12.9891 12.9891 13.0348 13.0348 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 k = 0.3333 0.5774-0.0000 ( 7830 PWs) bands (ev): -67.1887 -67.1887 -67.1887 -67.1887 -67.1853 -67.1853 -67.1853 -67.1853 -66.9582 -66.9582 -66.9581 -66.9581 -34.1336 -34.1336 -34.1332 -34.1332 -34.1245 -34.1245 -34.1243 -34.1243 -33.9084 -33.9084 -33.9064 -33.9064 -33.8529 -33.8529 -33.8485 -33.8485 -33.8485 -33.8485 -33.8448 -33.8448 -33.8436 -33.8436 -33.8338 -33.8338 -33.8238 -33.8238 -33.8199 -33.8199 -33.6306 -33.6306 -33.6302 -33.6302 -33.5941 -33.5941 -33.5939 -33.5939 3.3670 3.3670 3.4103 3.4103 3.9593 3.9593 4.2004 4.2004 4.3148 4.3148 4.3429 4.3429 4.5719 4.5719 4.7339 4.7339 5.1312 5.1312 5.2444 5.2444 5.4945 5.4945 5.5560 5.5560 6.1442 6.1442 6.5654 6.5654 6.7495 6.7495 7.1371 7.1371 7.5977 7.5977 7.8189 7.8189 9.0833 9.0833 13.2407 13.2407 13.2473 13.2473 13.2655 13.2655 13.8235 13.8235 13.9250 13.9250 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 k = 0.3333 0.5774 0.1833 ( 7800 PWs) bands (ev): -67.1887 -67.1887 -67.1887 -67.1887 -67.1853 -67.1853 -67.1853 -67.1853 -66.9582 -66.9582 -66.9581 -66.9581 -34.1335 -34.1335 -34.1331 -34.1331 -34.1246 -34.1246 -34.1243 -34.1243 -33.9082 -33.9082 -33.9066 -33.9066 -33.8542 -33.8542 -33.8483 -33.8483 -33.8468 -33.8468 -33.8443 -33.8443 -33.8434 -33.8434 -33.8348 -33.8348 -33.8239 -33.8239 -33.8198 -33.8198 -33.6305 -33.6305 -33.6302 -33.6302 -33.5941 -33.5941 -33.5939 -33.5939 3.5256 3.5256 3.5421 3.5421 3.9198 3.9198 4.0299 4.0299 4.1606 4.1606 4.3369 4.3369 4.4904 4.4904 4.6240 4.6240 5.2276 5.2276 5.4271 5.4271 5.4634 5.4634 5.6258 5.6258 6.0339 6.0339 6.4114 6.4114 6.4496 6.4496 6.8902 6.8902 8.3169 8.3169 8.4021 8.4021 9.8406 9.8406 11.4408 11.4408 11.6121 11.6121 11.7490 11.7490 14.0564 14.0564 14.0575 14.0575 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 0.9962 0.9962 0.3332 0.3332 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 8.3927 ev ! total energy = -890.96709310 Ry Harris-Foulkes estimate = -890.96709310 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -599.97566280 Ry hartree contribution = 312.96759698 Ry xc contribution = -153.08510722 Ry ewald contribution = -450.87371708 Ry smearing contrib. (-TS) = -0.00020299 Ry convergence has been achieved in 8 iterations Writing output data file Mg3Pt.save init_run : 1.52s CPU 1.61s WALL ( 1 calls) electrons : 43.90s CPU 45.03s WALL ( 1 calls) Called by init_run: wfcinit : 1.19s CPU 1.20s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 37.52s CPU 37.95s WALL ( 9 calls) sum_band : 5.58s CPU 5.96s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.07s CPU 0.06s WALL ( 9 calls) newd : 0.70s CPU 1.03s WALL ( 9 calls) mix_rho : 0.05s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.10s WALL ( 266 calls) cegterg : 36.57s CPU 36.98s WALL ( 126 calls) Called by sum_band: sum_band:bec : 0.40s CPU 0.40s WALL ( 126 calls) addusdens : 0.52s CPU 0.83s WALL ( 9 calls) Called by *egterg: h_psi : 23.06s CPU 23.31s WALL ( 583 calls) s_psi : 1.24s CPU 1.19s WALL ( 583 calls) g_psi : 0.04s CPU 0.05s WALL ( 443 calls) cdiaghg : 8.57s CPU 8.70s WALL ( 555 calls) cegterg:over : 1.55s CPU 1.57s WALL ( 443 calls) cegterg:upda : 1.32s CPU 1.32s WALL ( 443 calls) cegterg:last : 0.45s CPU 0.49s WALL ( 126 calls) cdiaghg:chol : 0.54s CPU 0.52s WALL ( 555 calls) cdiaghg:inve : 0.34s CPU 0.39s WALL ( 555 calls) cdiaghg:para : 0.67s CPU 0.68s WALL ( 1110 calls) Called by h_psi: h_psi:vloc : 20.64s CPU 20.81s WALL ( 583 calls) h_psi:vnl : 2.36s CPU 2.40s WALL ( 583 calls) add_vuspsi : 1.13s CPU 1.17s WALL ( 583 calls) General routines calbec : 1.68s CPU 1.66s WALL ( 709 calls) fft : 0.19s CPU 0.21s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 22.69s CPU 22.92s WALL ( 155456 calls) interpolate : 0.06s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 6.94s CPU 7.02s WALL ( 155801 calls) PWSCF : 48.44s CPU 50.59s WALL This run was terminated on: 20:43:10 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=