Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:56:54 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 68 42 11 2584 1220 182 Max 69 43 13 2591 1240 188 Sum 2477 1513 429 93165 44395 6667 bravais-lattice index = 14 lattice parameter (alat) = 8.9979 a.u. unit-cell volume = 728.4972 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 8.997930 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 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 F 7.00 18.99840 F( 1.00) Mg 10.00 24.30500 Mg( 1.00) 24 Sym. Ops., with inversion, found (18 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 =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) 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 =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 17 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(17) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 1 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s(18) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 19 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 1 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) cart. s(19) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) isym = 20 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(20) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 21 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(21) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) cart. s(22) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) isym = 23 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(23) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 24 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) cart. s(24) = ( -0.0000000 0.0000000 1.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) double point group T_h (m-3) there are 14 classes and 6 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 2.00 -2.00 0.00 1.00 -1.00 G_6+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_7+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_5- 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 -2.00 2.00 0.00 -1.00 1.00 G_6- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 G_7- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 4S6 -4S6 G_5+ 1.00 -1.00 G_6+ -0.50 0.50 G_7+ -0.50 0.50 G_5- -1.00 1.00 G_6- 0.50 -0.50 G_7- 0.50 -0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6+ 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 0.87 -0.87 G_7+ 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 -0.87 0.87 G_5- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6- 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 -0.87 0.87 G_7- 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 0.87 -0.87 4S6 -4S6 G_5+ 0.00 0.00 G_6+ -0.87 0.87 G_7+ 0.87 -0.87 G_5- 0.00 0.00 G_6- 0.87 -0.87 G_7- -0.87 0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E i 13 inversion -i -13 inversion E 3s_h-3s_h 14 -14 15 -15 16 -16 inv. 180 deg rotation - cart. axis [0,0,1] 4S6' 21 24 22 23 inv. 120 deg rotation - cart. axis [1,1,1] -4S6' -21 -24 -22 -23 inv. 120 deg rotation - cart. axis [1,1,1] E 4S6 17 19 20 18 inv. 120 deg rotation - cart. axis [-1,-1,-1] -4S6 -17 -19 -20 -18 inv. 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 Dense grid: 93165 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 44395 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 316, 116) NL pseudopotentials 0.41 Mb ( 158, 168) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2586) G-vector shells 0.00 Mb ( 545) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.24 Mb ( 316, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.59 Mb ( 168, 2, 116) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000020 0.000000 Initial potential from superposition of free atoms starting charge 95.99631, renormalised to 96.00000 Starting wfc are 104 randomized atomic wfcs + 12 random wfc total cpu time spent up to now is 1.8 secs per-process dynamical memory: 19.9 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 5.7 secs total energy = -897.76858433 Ry Harris-Foulkes estimate = -898.59852416 Ry estimated scf accuracy < 1.19823604 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-03, avg # of iterations = 2.4 total cpu time spent up to now is 9.1 secs total energy = -898.09660436 Ry Harris-Foulkes estimate = -898.46268669 Ry estimated scf accuracy < 0.70081100 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-04, avg # of iterations = 2.0 total cpu time spent up to now is 12.1 secs total energy = -898.24900462 Ry Harris-Foulkes estimate = -898.24848289 Ry estimated scf accuracy < 0.00601064 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-06, avg # of iterations = 6.9 total cpu time spent up to now is 17.9 secs total energy = -898.25022615 Ry Harris-Foulkes estimate = -898.25025451 Ry estimated scf accuracy < 0.00007322 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.63E-08, avg # of iterations = 2.0 total cpu time spent up to now is 20.6 secs total energy = -898.25023636 Ry Harris-Foulkes estimate = -898.25023330 Ry estimated scf accuracy < 0.00000857 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.93E-09, avg # of iterations = 2.2 total cpu time spent up to now is 23.7 secs total energy = -898.25023759 Ry Harris-Foulkes estimate = -898.25023748 Ry estimated scf accuracy < 0.00000013 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-10, avg # of iterations = 3.0 total cpu time spent up to now is 27.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5497 PWs) bands (ev): -66.1072 -66.1072 -66.1046 -66.1046 -66.1046 -66.1046 -66.1046 -66.1046 -33.0809 -33.0809 -33.0702 -33.0702 -33.0702 -33.0702 -33.0520 -33.0520 -32.8055 -32.8055 -32.7934 -32.7934 -32.7934 -32.7934 -32.7881 -32.7881 -32.7722 -32.7722 -32.7722 -32.7722 -32.7572 -32.7572 -32.7572 -32.7572 -16.8531 -16.8531 -15.7480 -15.7480 -15.7465 -15.7465 -15.7465 -15.7465 -15.6046 -15.6046 -15.6046 -15.6046 -15.6046 -15.6046 -15.0909 -15.0909 0.5638 0.5638 0.5670 0.5670 0.5670 0.5670 1.1176 1.1176 1.1251 1.1251 1.1251 1.1251 1.6032 1.6032 1.6032 1.6032 1.9811 1.9811 2.0335 2.0335 2.0335 2.0335 3.3179 3.3179 3.4422 3.4422 3.4422 3.4422 3.4793 3.4793 3.4892 3.4892 3.4892 3.4892 3.5412 3.5412 3.5585 3.5585 3.5585 3.5585 4.0469 4.0469 4.5411 4.5411 4.5793 4.5793 4.5793 4.5793 12.4882 12.4882 18.2455 18.2455 18.2493 18.2493 18.2493 18.2493 19.4940 19.4940 19.5006 19.5006 19.5007 19.5007 20.7523 20.7544 20.7668 20.7668 20.7668 20.8251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 ( 5566 PWs) bands (ev): -66.1070 -66.1070 -66.1048 -66.1048 -66.1046 -66.1046 -66.1046 -66.1046 -33.0794 -33.0794 -33.0709 -33.0709 -33.0690 -33.0690 -33.0540 -33.0540 -32.8038 -32.8038 -32.7929 -32.7929 -32.7917 -32.7917 -32.7882 -32.7882 -32.7737 -32.7737 -32.7723 -32.7723 -32.7594 -32.7594 -32.7585 -32.7585 -16.7686 -16.7686 -15.9161 -15.9161 -15.7366 -15.7366 -15.7199 -15.7199 -15.6190 -15.6190 -15.5632 -15.5632 -15.5535 -15.5535 -15.1403 -15.1403 0.4446 0.4446 0.6563 0.6563 0.8399 0.8399 0.9233 0.9233 1.1814 1.1814 1.2456 1.2456 1.4253 1.4253 1.7903 1.7903 1.9827 1.9827 2.0213 2.0213 2.3180 2.3180 3.1136 3.1136 3.1857 3.1857 3.3397 3.3397 3.4436 3.4436 3.4575 3.4575 3.4925 3.4925 3.5567 3.5567 3.6048 3.6048 3.7861 3.7861 3.9681 3.9681 4.4416 4.4416 4.5031 4.5031 4.5507 4.5507 12.9726 12.9726 17.1828 17.1828 18.2227 18.2227 18.4894 18.4894 19.3890 19.3890 19.5581 19.5581 19.8552 19.8552 20.2139 20.2139 20.4131 20.4131 20.6902 20.6902 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000 ( 5558 PWs) bands (ev): -66.1063 -66.1063 -66.1055 -66.1055 -66.1046 -66.1046 -66.1046 -66.1046 -33.0759 -33.0759 -33.0727 -33.0727 -33.0651 -33.0651 -33.0592 -33.0592 -32.7994 -32.7994 -32.7947 -32.7947 -32.7879 -32.7879 -32.7864 -32.7864 -32.7759 -32.7759 -32.7735 -32.7735 -32.7625 -32.7625 -32.7614 -32.7614 -16.5372 -16.5372 -16.2222 -16.2222 -15.7027 -15.7027 -15.6568 -15.6568 -15.6519 -15.6519 -15.5820 -15.5820 -15.4250 -15.4250 -15.2682 -15.2682 0.3809 0.3809 0.5556 0.5556 0.9336 0.9336 1.2037 1.2037 1.3241 1.3241 1.3982 1.3982 1.6010 1.6010 1.8721 1.8721 1.9002 1.9002 2.1565 2.1565 2.5273 2.5273 2.7021 2.7021 2.8332 2.8332 3.2319 3.2319 3.2744 3.2744 3.4703 3.4703 3.4793 3.4793 3.5221 3.5221 3.6429 3.6429 3.7385 3.7385 4.1007 4.1007 4.3380 4.3380 4.4368 4.4368 4.4966 4.4966 14.1607 14.1607 15.6491 15.6491 18.3893 18.3893 18.9464 18.9464 18.9938 18.9938 19.4303 19.4303 19.6998 19.6998 19.8360 19.8360 19.8744 19.8744 19.9657 19.9657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.2000 ( 5575 PWs) bands (ev): -66.1067 -66.1067 -66.1048 -66.1048 -66.1048 -66.1048 -66.1046 -66.1046 -33.0780 -33.0780 -33.0705 -33.0705 -33.0690 -33.0690 -33.0559 -33.0559 -32.8024 -32.8024 -32.7920 -32.7920 -32.7913 -32.7913 -32.7880 -32.7880 -32.7741 -32.7741 -32.7725 -32.7725 -32.7620 -32.7620 -32.7587 -32.7587 -16.6875 -16.6875 -15.8840 -15.8840 -15.8766 -15.8766 -15.7019 -15.7019 -15.6210 -15.6210 -15.5509 -15.5509 -15.5274 -15.5274 -15.1864 -15.1864 0.4998 0.4998 0.6903 0.6903 0.8930 0.8930 0.9611 0.9611 1.0843 1.0843 1.3734 1.3734 1.4371 1.4371 1.8880 1.8880 1.9113 1.9113 2.1783 2.1783 2.3526 2.3526 3.0837 3.0837 3.1220 3.1220 3.2213 3.2213 3.3321 3.3321 3.4909 3.4909 3.4984 3.4984 3.5346 3.5346 3.5437 3.5437 3.8358 3.8358 3.9004 3.9004 4.3812 4.3812 4.4736 4.4736 4.4967 4.4967 13.4095 13.4095 17.2815 17.2815 17.4265 17.4265 18.4394 18.4394 19.3420 19.3420 19.4627 19.4627 19.7898 19.7898 19.9675 19.9675 20.3669 20.3669 20.4071 20.4071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.4000 ( 5550 PWs) bands (ev): -66.1061 -66.1061 -66.1054 -66.1054 -66.1048 -66.1048 -66.1047 -66.1047 -33.0747 -33.0747 -33.0719 -33.0719 -33.0659 -33.0659 -33.0606 -33.0606 -32.7986 -32.7986 -32.7943 -32.7943 -32.7886 -32.7886 -32.7867 -32.7867 -32.7750 -32.7750 -32.7732 -32.7732 -32.7638 -32.7638 -32.7613 -32.7613 -16.4658 -16.4658 -16.1652 -16.1652 -15.8000 -15.8000 -15.6971 -15.6971 -15.6308 -15.6308 -15.5553 -15.5553 -15.4463 -15.4463 -15.3047 -15.3047 0.5551 0.5551 0.6793 0.6793 0.8842 0.8842 1.1114 1.1114 1.1464 1.1464 1.3898 1.3898 1.6025 1.6025 2.0793 2.0793 2.1077 2.1077 2.2396 2.2396 2.5059 2.5059 2.7280 2.7280 2.7532 2.7532 3.1985 3.1985 3.2858 3.2858 3.3886 3.3886 3.4648 3.4648 3.4846 3.4846 3.5543 3.5543 3.6595 3.6595 4.1094 4.1094 4.3176 4.3176 4.3766 4.3766 4.4316 4.4316 14.5131 14.5131 15.9356 15.9356 17.6737 17.6737 18.4512 18.4512 18.9101 18.9101 19.3705 19.3705 19.4403 19.4403 19.7051 19.7051 20.2613 20.2613 20.5960 20.5960 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.4000 ( 5552 PWs) bands (ev): -66.1057 -66.1057 -66.1052 -66.1052 -66.1052 -66.1052 -66.1049 -66.1049 -33.0723 -33.0723 -33.0695 -33.0695 -33.0678 -33.0678 -33.0641 -33.0641 -32.7968 -32.7968 -32.7933 -32.7933 -32.7906 -32.7906 -32.7879 -32.7879 -32.7738 -32.7738 -32.7712 -32.7712 -32.7661 -32.7661 -32.7620 -32.7620 -16.2733 -16.2733 -16.0216 -16.0216 -16.0154 -16.0154 -15.8330 -15.8330 -15.5747 -15.5747 -15.5040 -15.5040 -15.4839 -15.4839 -15.3900 -15.3900 0.6318 0.6318 0.8052 0.8052 0.9528 0.9528 1.1714 1.1714 1.2313 1.2313 1.4071 1.4071 1.5832 1.5832 1.9603 1.9603 2.3370 2.3370 2.3562 2.3562 2.5640 2.5640 2.7214 2.7214 2.7765 2.7765 3.0064 3.0064 3.1718 3.1718 3.2560 3.2560 3.3708 3.3708 3.5126 3.5126 3.5341 3.5341 3.5940 3.5940 4.1518 4.1518 4.2544 4.2544 4.2849 4.2849 4.3190 4.3190 15.4035 15.4035 16.5329 16.5329 16.6556 16.6556 17.5529 17.5529 18.8832 18.8832 19.1133 19.1133 19.3231 19.3231 19.4629 19.4629 20.5740 20.5740 20.6571 20.6572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2000 0.2000 ( 5557 PWs) bands (ev): -66.1065 -66.1065 -66.1048 -66.1048 -66.1048 -66.1048 -66.1048 -66.1048 -33.0767 -33.0767 -33.0701 -33.0701 -33.0690 -33.0690 -33.0576 -33.0576 -32.8013 -32.8013 -32.7923 -32.7923 -32.7908 -32.7908 -32.7878 -32.7878 -32.7742 -32.7742 -32.7721 -32.7721 -32.7639 -32.7639 -32.7587 -32.7587 -16.6096 -16.6096 -15.8670 -15.8670 -15.8319 -15.8319 -15.8311 -15.8311 -15.5834 -15.5834 -15.5833 -15.5833 -15.5171 -15.5171 -15.2308 -15.2308 0.6534 0.6534 0.6554 0.6554 0.8388 0.8388 0.9219 0.9219 1.2684 1.2684 1.2735 1.2735 1.7754 1.7754 1.7882 1.7882 1.8793 1.8793 2.3143 2.3143 2.3384 2.3384 2.9805 2.9805 3.1546 3.1546 3.1556 3.1556 3.2024 3.2024 3.4609 3.4609 3.4683 3.4683 3.5705 3.5705 3.5771 3.5771 3.6530 3.6530 3.9696 3.9696 4.3261 4.3261 4.4312 4.4312 4.4527 4.4527 13.8093 13.8093 17.4763 17.4763 17.4787 17.4787 17.5767 17.5767 19.3408 19.3408 19.3691 19.3691 19.3718 19.3718 19.8933 19.8933 20.4165 20.4165 20.4178 20.4178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2000 0.4000 ( 5582 PWs) bands (ev): -66.1060 -66.1060 -66.1054 -66.1054 -66.1048 -66.1048 -66.1048 -66.1048 -33.0741 -33.0741 -33.0711 -33.0711 -33.0668 -33.0668 -33.0619 -33.0619 -32.7986 -32.7986 -32.7939 -32.7939 -32.7899 -32.7899 -32.7876 -32.7876 -32.7742 -32.7742 -32.7713 -32.7713 -32.7661 -32.7661 -32.7600 -32.7600 -16.3977 -16.3977 -16.1130 -16.1130 -15.7766 -15.7766 -15.7345 -15.7345 -15.6572 -15.6572 -15.6054 -15.6054 -15.4600 -15.4600 -15.3401 -15.3401 0.5853 0.5853 0.7026 0.7026 0.9097 0.9097 1.0532 1.0532 1.3300 1.3300 1.5240 1.5240 1.7541 1.7541 1.9159 1.9159 2.1462 2.1462 2.2123 2.2123 2.5240 2.5240 2.6518 2.6518 2.7846 2.7846 3.1397 3.1397 3.2501 3.2501 3.3676 3.3676 3.4222 3.4222 3.5129 3.5129 3.5619 3.5619 3.5856 3.5856 4.1040 4.1040 4.2462 4.2462 4.3383 4.3383 4.3718 4.3718 14.8273 14.8273 16.1429 16.1429 17.8393 17.8393 18.0608 18.0608 18.5558 18.5558 18.7624 18.7624 19.3967 19.3967 19.6068 19.6069 20.4364 20.4364 20.6443 20.6443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.4000 0.4000 ( 5578 PWs) bands (ev): -66.1056 -66.1056 -66.1052 -66.1052 -66.1052 -66.1052 -66.1050 -66.1050 -33.0726 -33.0726 -33.0694 -33.0694 -33.0679 -33.0679 -33.0649 -33.0649 -32.7977 -32.7977 -32.7937 -32.7937 -32.7918 -32.7918 -32.7896 -32.7896 -32.7721 -32.7721 -32.7696 -32.7696 -32.7671 -32.7671 -32.7598 -32.7598 -16.2133 -16.2133 -15.9764 -15.9764 -15.9660 -15.9660 -15.7978 -15.7978 -15.6453 -15.6453 -15.5573 -15.5573 -15.5263 -15.5263 -15.4335 -15.4335 0.7153 0.7153 0.8362 0.8362 0.8819 0.8819 1.0268 1.0268 1.4626 1.4626 1.5650 1.5650 1.7274 1.7274 2.0221 2.0221 2.2910 2.2910 2.3337 2.3337 2.5354 2.5354 2.6099 2.6099 2.8397 2.8397 2.9694 2.9694 3.1809 3.1809 3.2234 3.2234 3.3638 3.3638 3.4747 3.4747 3.5113 3.5113 3.5328 3.5328 4.1236 4.1236 4.1788 4.1788 4.2354 4.2354 4.2567 4.2567 15.6732 15.6732 16.7531 16.7531 16.8357 16.8357 17.6771 17.6771 18.3642 18.3642 18.8329 18.8329 18.9287 18.9287 19.2556 19.2556 20.7097 20.7097 20.8259 20.8259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000 0.4000 ( 5607 PWs) bands (ev): -66.1054 -66.1054 -66.1052 -66.1052 -66.1052 -66.1052 -66.1052 -66.1052 -33.0731 -33.0731 -33.0687 -33.0687 -33.0680 -33.0680 -33.0666 -33.0666 -32.7986 -32.7986 -32.7943 -32.7943 -32.7933 -32.7933 -32.7924 -32.7924 -32.7692 -32.7692 -32.7677 -32.7677 -32.7675 -32.7675 -32.7575 -32.7575 -16.0527 -16.0527 -15.8655 -15.8655 -15.8408 -15.8408 -15.8402 -15.8402 -15.6817 -15.6817 -15.6816 -15.6816 -15.6427 -15.6427 -15.5427 -15.5427 0.8615 0.8615 0.8645 0.8645 0.8915 0.8915 0.9729 0.9729 1.7214 1.7214 1.7288 1.7288 1.7723 1.7723 2.0204 2.0204 2.3623 2.3623 2.3748 2.3748 2.5244 2.5244 2.5388 2.5388 2.9250 2.9250 2.9370 2.9370 3.1352 3.1352 3.1492 3.1492 3.3194 3.3194 3.4269 3.4269 3.4494 3.4494 3.4521 3.4521 4.0567 4.0567 4.0751 4.0751 4.1164 4.1164 4.1286 4.1286 16.3928 16.3928 17.3166 17.3166 17.3186 17.3186 17.3728 17.3728 18.1521 18.1521 18.1794 18.1794 18.1800 18.1800 18.7376 18.7376 20.8848 20.8848 20.8864 20.8864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.2000 ( 5550 PWs) bands (ev): -66.1061 -66.1061 -66.1054 -66.1054 -66.1048 -66.1048 -66.1047 -66.1047 -33.0749 -33.0749 -33.0716 -33.0716 -33.0661 -33.0661 -33.0606 -33.0606 -32.7989 -32.7989 -32.7936 -32.7936 -32.7892 -32.7892 -32.7868 -32.7868 -32.7751 -32.7751 -32.7719 -32.7719 -32.7658 -32.7658 -32.7603 -32.7603 -16.4662 -16.4662 -16.1678 -16.1678 -15.7795 -15.7795 -15.6794 -15.6794 -15.6526 -15.6526 -15.5888 -15.5888 -15.4302 -15.4302 -15.3007 -15.3007 0.4317 0.4317 0.5991 0.5991 1.0767 1.0767 1.0924 1.0924 1.4292 1.4292 1.5407 1.5407 1.6188 1.6188 1.6931 1.6931 1.9699 1.9699 2.1943 2.1943 2.5889 2.5889 2.6421 2.6421 2.8212 2.8212 3.1801 3.1801 3.2815 3.2815 3.4376 3.4376 3.4519 3.4519 3.5036 3.5036 3.6015 3.6015 3.6903 3.6903 4.0989 4.0989 4.2829 4.2829 4.3997 4.3997 4.4319 4.4319 14.4972 14.4972 15.8716 15.8716 18.0151 18.0151 18.5211 18.5211 18.7081 18.7081 18.9401 18.9401 19.6727 19.6727 19.7532 19.7532 20.2251 20.2251 20.2443 20.2443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.0326 ev ! total energy = -898.25023763 Ry Harris-Foulkes estimate = -898.25023763 Ry estimated scf accuracy < 7.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -478.39997668 Ry hartree contribution = 280.94231914 Ry xc contribution = -148.83738391 Ry ewald contribution = -551.95519619 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file MgF2.save init_run : 0.92s CPU 1.00s WALL ( 1 calls) electrons : 25.25s CPU 25.60s WALL ( 1 calls) Called by init_run: wfcinit : 0.82s CPU 0.86s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 22.37s CPU 22.64s WALL ( 7 calls) sum_band : 2.70s CPU 2.73s WALL ( 7 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.04s WALL ( 8 calls) newd : 0.10s CPU 0.11s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 165 calls) cegterg : 22.05s CPU 22.28s WALL ( 77 calls) Called by sum_band: sum_band:bec : 0.12s CPU 0.10s WALL ( 77 calls) addusdens : 0.08s CPU 0.08s WALL ( 7 calls) Called by *egterg: h_psi : 12.21s CPU 12.37s WALL ( 351 calls) s_psi : 0.66s CPU 0.68s WALL ( 351 calls) g_psi : 0.03s CPU 0.03s WALL ( 263 calls) cdiaghg : 7.07s CPU 7.19s WALL ( 340 calls) cegterg:over : 0.99s CPU 0.95s WALL ( 263 calls) cegterg:upda : 0.75s CPU 0.75s WALL ( 263 calls) cegterg:last : 0.28s CPU 0.29s WALL ( 77 calls) cdiaghg:chol : 0.42s CPU 0.44s WALL ( 340 calls) cdiaghg:inve : 0.30s CPU 0.33s WALL ( 340 calls) cdiaghg:para : 0.52s CPU 0.59s WALL ( 680 calls) Called by h_psi: h_psi:vloc : 10.67s CPU 10.81s WALL ( 351 calls) h_psi:vnl : 1.50s CPU 1.51s WALL ( 351 calls) add_vuspsi : 0.66s CPU 0.67s WALL ( 351 calls) General routines calbec : 1.13s CPU 1.14s WALL ( 428 calls) fft : 0.08s CPU 0.07s WALL ( 232 calls) ffts : 0.01s CPU 0.01s WALL ( 60 calls) fftw : 11.94s CPU 12.04s WALL ( 114216 calls) interpolate : 0.04s CPU 0.04s WALL ( 60 calls) Parallel routines fft_scatter : 4.21s CPU 4.14s WALL ( 114508 calls) PWSCF : 28.12s CPU 29.29s WALL This run was terminated on: 17:57:23 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=