Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:51:50 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 173 64 18 8951 1996 294 Max 174 65 19 8956 2025 297 Sum 6229 2335 649 322289 72413 10645 bravais-lattice index = 14 lattice parameter (alat) = 11.9298 a.u. unit-cell volume = 1181.8141 (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 = 639.0000 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)= 11.929840 celldm(2)= 1.000000 celldm(3)= 0.803738 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.803738 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.244186 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 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 1239 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 Cd 12.00 112.41100 Cd( 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 ) ( -0.4018692 ) 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 ) ( 0.4018692 ) 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 ) ( -0.4018692 ) 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 ) ( -0.4018692 ) 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 ) ( 0.4018692 ) 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 ) ( 0.4018692 ) 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 ) ( 0.4018692 ) 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 ) ( -0.4018692 ) 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 ) ( 0.4018692 ) 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 ) ( 0.4018692 ) 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 ) ( -0.4018692 ) 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 ) ( -0.4018692 ) 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= 15 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 0.2488372), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4976744), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2488372), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4976744), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2488372), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4976744), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2488372), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4976744), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2488372), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4976744), 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 = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 Dense grid: 322289 G-vectors FFT dimensions: ( 96, 96, 80) Smooth grid: 72413 G-vectors FFT dimensions: ( 60, 60, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.78 Mb ( 514, 100) NL pseudopotentials 0.60 Mb ( 257, 152) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.07 Mb ( 8953) G-vector shells 0.03 Mb ( 3851) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.14 Mb ( 514, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.46 Mb ( 152, 2, 100) Arrays for rho mixing 3.38 Mb ( 27648, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 83.98673, renormalised to 84.00000 Starting wfc are 96 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 3.9 secs per-process dynamical memory: 53.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 5.1 total cpu time spent up to now is 17.6 secs total energy = -961.01366136 Ry Harris-Foulkes estimate = -961.11293866 Ry estimated scf accuracy < 0.13879100 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-04, avg # of iterations = 4.5 total cpu time spent up to now is 25.6 secs total energy = -961.03511760 Ry Harris-Foulkes estimate = -961.10980053 Ry estimated scf accuracy < 0.14523504 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-04, avg # of iterations = 3.2 total cpu time spent up to now is 32.0 secs total energy = -961.06957513 Ry Harris-Foulkes estimate = -961.07120741 Ry estimated scf accuracy < 0.00411918 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-06, avg # of iterations = 4.0 total cpu time spent up to now is 38.3 secs total energy = -961.07030250 Ry Harris-Foulkes estimate = -961.07047840 Ry estimated scf accuracy < 0.00035908 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-07, avg # of iterations = 3.6 total cpu time spent up to now is 44.8 secs total energy = -961.07040388 Ry Harris-Foulkes estimate = -961.07042551 Ry estimated scf accuracy < 0.00004740 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-08, avg # of iterations = 3.0 total cpu time spent up to now is 51.1 secs total energy = -961.07041520 Ry Harris-Foulkes estimate = -961.07041521 Ry estimated scf accuracy < 0.00000030 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-10, avg # of iterations = 3.9 total cpu time spent up to now is 59.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9113 PWs) bands (ev): -68.9498 -68.9498 -68.9475 -68.9475 -68.9475 -68.9475 -68.9473 -68.9473 -68.9462 -68.9462 -68.9462 -68.9462 -35.8918 -35.8918 -35.8917 -35.8917 -35.8877 -35.8877 -35.8869 -35.8869 -35.8866 -35.8866 -35.8761 -35.8761 -35.6093 -35.6093 -35.6073 -35.6073 -35.6065 -35.6065 -35.6048 -35.6048 -35.6037 -35.6037 -35.6005 -35.6005 -35.5987 -35.5987 -35.5981 -35.5981 -35.5900 -35.5900 -35.5888 -35.5888 -35.5876 -35.5876 -35.5874 -35.5874 -1.9894 -1.9894 -1.9869 -1.9869 -1.9818 -1.9818 -1.9798 -1.9798 -1.3250 -1.3250 -1.3141 -1.3141 -1.3099 -1.3099 -1.2982 -1.2982 -1.2935 -1.2935 -1.2465 -1.2465 -0.4153 -0.4153 3.9841 3.9841 4.7176 4.7176 4.7998 4.7998 4.8826 4.8826 5.1449 5.1449 5.1590 5.1590 5.3486 5.3486 6.3752 6.3752 9.6873 9.6873 10.1344 10.1344 10.1788 10.1788 10.1867 10.1867 10.4047 10.4047 10.6603 10.6603 10.7256 10.7256 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 = 0.0000 0.0000 0.2488 ( 9041 PWs) bands (ev): -68.9496 -68.9496 -68.9475 -68.9475 -68.9474 -68.9474 -68.9474 -68.9474 -68.9464 -68.9464 -68.9464 -68.9464 -35.8913 -35.8913 -35.8913 -35.8913 -35.8873 -35.8873 -35.8871 -35.8871 -35.8866 -35.8866 -35.8770 -35.8770 -35.6090 -35.6090 -35.6077 -35.6077 -35.6075 -35.6075 -35.6041 -35.6041 -35.6033 -35.6033 -35.5996 -35.5996 -35.5986 -35.5986 -35.5969 -35.5969 -35.5904 -35.5904 -35.5890 -35.5890 -35.5888 -35.5888 -35.5871 -35.5871 -1.9851 -1.9851 -1.9847 -1.9847 -1.9843 -1.9843 -1.9806 -1.9806 -1.3365 -1.3365 -1.3269 -1.3269 -1.3076 -1.3076 -1.2743 -1.2743 -1.2737 -1.2737 -1.2572 -1.2572 -0.1745 -0.1745 3.2985 3.2985 4.6380 4.6380 4.9301 4.9301 5.0409 5.0409 5.1200 5.1200 5.3417 5.3417 5.3625 5.3625 7.9955 7.9955 8.1898 8.1898 8.4196 8.4196 8.9053 8.9053 8.9065 8.9065 8.9469 8.9469 8.9996 8.9996 12.7491 12.7492 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 = 0.0000 0.0000 0.4977 ( 9060 PWs) bands (ev): -68.9489 -68.9489 -68.9481 -68.9481 -68.9471 -68.9471 -68.9471 -68.9471 -68.9467 -68.9467 -68.9467 -68.9467 -35.8901 -35.8901 -35.8901 -35.8901 -35.8886 -35.8886 -35.8885 -35.8885 -35.8837 -35.8837 -35.8801 -35.8801 -35.6096 -35.6096 -35.6092 -35.6092 -35.6059 -35.6059 -35.6040 -35.6040 -35.6024 -35.6024 -35.6002 -35.6002 -35.5967 -35.5967 -35.5940 -35.5940 -35.5926 -35.5926 -35.5915 -35.5915 -35.5885 -35.5885 -35.5876 -35.5876 -1.9864 -1.9864 -1.9842 -1.9842 -1.9813 -1.9813 -1.9804 -1.9804 -1.3396 -1.3396 -1.3344 -1.3344 -1.2983 -1.2983 -1.2796 -1.2796 -1.2540 -1.2540 -1.2525 -1.2525 0.5550 0.5550 1.7558 1.7558 5.1842 5.1842 5.5737 5.5737 5.6430 5.6430 5.7324 5.7324 5.8078 5.8078 5.8628 5.8628 6.3352 6.3352 6.6739 6.6739 7.5352 7.5352 7.5617 7.5617 7.5837 7.5837 7.5947 7.5947 11.2087 11.2087 14.1378 14.1378 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 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 0.2309-0.0000 ( 9055 PWs) bands (ev): -68.9496 -68.9496 -68.9477 -68.9477 -68.9475 -68.9475 -68.9472 -68.9472 -68.9463 -68.9463 -68.9462 -68.9462 -35.8918 -35.8918 -35.8915 -35.8915 -35.8879 -35.8879 -35.8866 -35.8866 -35.8857 -35.8857 -35.8768 -35.8768 -35.6091 -35.6091 -35.6065 -35.6065 -35.6060 -35.6060 -35.6038 -35.6038 -35.6031 -35.6031 -35.6011 -35.6011 -35.5986 -35.5986 -35.5975 -35.5975 -35.5907 -35.5907 -35.5897 -35.5897 -35.5888 -35.5888 -35.5876 -35.5876 -1.9884 -1.9884 -1.9867 -1.9867 -1.9805 -1.9805 -1.9792 -1.9792 -1.3300 -1.3300 -1.3196 -1.3196 -1.3003 -1.3003 -1.2939 -1.2939 -1.2902 -1.2902 -1.2483 -1.2483 -0.2084 -0.2084 2.8657 2.8657 3.8557 3.8557 4.1277 4.1277 5.5442 5.5442 5.6225 5.6225 6.2239 6.2239 6.5275 6.5275 7.0965 7.0965 8.5846 8.5846 9.2288 9.2288 9.2940 9.2940 9.8889 9.8889 10.0470 10.0470 10.1672 10.1672 11.3850 11.3850 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 = 0.0000 0.2309 0.2488 ( 9045 PWs) bands (ev): -68.9494 -68.9494 -68.9476 -68.9476 -68.9474 -68.9474 -68.9474 -68.9474 -68.9464 -68.9464 -68.9464 -68.9464 -35.8913 -35.8913 -35.8909 -35.8909 -35.8872 -35.8872 -35.8870 -35.8870 -35.8861 -35.8861 -35.8779 -35.8779 -35.6085 -35.6085 -35.6071 -35.6071 -35.6069 -35.6069 -35.6036 -35.6036 -35.6026 -35.6026 -35.6001 -35.6001 -35.5985 -35.5985 -35.5966 -35.5966 -35.5912 -35.5912 -35.5901 -35.5901 -35.5892 -35.5892 -35.5880 -35.5880 -1.9857 -1.9857 -1.9843 -1.9843 -1.9814 -1.9814 -1.9794 -1.9794 -1.3322 -1.3322 -1.3261 -1.3261 -1.3043 -1.3043 -1.2809 -1.2809 -1.2738 -1.2738 -1.2576 -1.2576 0.0336 0.0336 3.0151 3.0151 3.6780 3.6780 4.2441 4.2441 4.3779 4.3779 6.0601 6.0601 6.3555 6.3555 6.5723 6.5723 7.5076 7.5076 7.5876 7.5876 8.2711 8.2711 8.5695 8.5695 9.6019 9.6019 10.0088 10.0088 10.6379 10.6379 11.6015 11.6015 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 = 0.0000 0.2309 0.4977 ( 9049 PWs) bands (ev): -68.9488 -68.9488 -68.9480 -68.9480 -68.9472 -68.9472 -68.9471 -68.9471 -68.9468 -68.9468 -68.9467 -68.9467 -35.8901 -35.8901 -35.8895 -35.8895 -35.8885 -35.8885 -35.8878 -35.8878 -35.8841 -35.8841 -35.8807 -35.8807 -35.6088 -35.6088 -35.6084 -35.6084 -35.6056 -35.6056 -35.6035 -35.6035 -35.6020 -35.6020 -35.6001 -35.6001 -35.5970 -35.5970 -35.5941 -35.5941 -35.5933 -35.5933 -35.5919 -35.5919 -35.5893 -35.5893 -35.5884 -35.5884 -1.9851 -1.9851 -1.9831 -1.9831 -1.9799 -1.9799 -1.9785 -1.9785 -1.3319 -1.3319 -1.3287 -1.3287 -1.3006 -1.3006 -1.2853 -1.2853 -1.2581 -1.2581 -1.2569 -1.2569 0.7626 0.7626 1.9543 1.9543 3.8754 3.8754 4.6714 4.6714 5.0809 5.0809 5.2020 5.2020 5.9107 5.9107 6.0779 6.0779 6.8353 6.8353 7.6595 7.6595 7.7231 7.7231 8.4077 8.4077 8.5769 8.5769 9.2847 9.2847 11.3841 11.3841 12.7648 12.7648 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 = 0.0000 0.4619-0.0000 ( 9048 PWs) bands (ev): -68.9492 -68.9492 -68.9482 -68.9482 -68.9475 -68.9475 -68.9470 -68.9470 -68.9464 -68.9464 -68.9462 -68.9462 -35.8918 -35.8918 -35.8910 -35.8910 -35.8885 -35.8885 -35.8865 -35.8865 -35.8834 -35.8834 -35.8788 -35.8788 -35.6087 -35.6087 -35.6062 -35.6062 -35.6044 -35.6044 -35.6033 -35.6033 -35.6017 -35.6017 -35.6000 -35.6000 -35.5980 -35.5980 -35.5969 -35.5969 -35.5927 -35.5927 -35.5924 -35.5924 -35.5906 -35.5906 -35.5879 -35.5879 -1.9871 -1.9871 -1.9867 -1.9867 -1.9795 -1.9795 -1.9773 -1.9773 -1.3297 -1.3297 -1.3244 -1.3244 -1.3051 -1.3051 -1.2853 -1.2853 -1.2804 -1.2804 -1.2501 -1.2501 0.4088 0.4088 1.4809 1.4809 3.4782 3.4782 3.6856 3.6856 6.1816 6.1816 6.6462 6.6462 7.2325 7.2325 7.5740 7.5740 7.6746 7.6746 7.6901 7.6901 8.8210 8.8210 9.3162 9.3162 9.3986 9.3986 9.6216 9.6216 9.8620 9.8620 9.9667 9.9667 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 0.9988 0.9988 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 0.4619 0.2488 ( 9049 PWs) bands (ev): -68.9490 -68.9490 -68.9481 -68.9481 -68.9474 -68.9474 -68.9471 -68.9471 -68.9466 -68.9466 -68.9464 -68.9464 -35.8913 -35.8913 -35.8901 -35.8901 -35.8879 -35.8879 -35.8870 -35.8870 -35.8839 -35.8839 -35.8798 -35.8798 -35.6079 -35.6079 -35.6065 -35.6065 -35.6054 -35.6054 -35.6026 -35.6026 -35.6016 -35.6016 -35.5995 -35.5995 -35.5978 -35.5978 -35.5966 -35.5966 -35.5934 -35.5934 -35.5924 -35.5924 -35.5902 -35.5902 -35.5888 -35.5888 -1.9854 -1.9854 -1.9834 -1.9834 -1.9790 -1.9790 -1.9769 -1.9769 -1.3276 -1.3276 -1.3194 -1.3194 -1.2966 -1.2966 -1.2924 -1.2924 -1.2793 -1.2793 -1.2580 -1.2580 0.6498 0.6498 1.7198 1.7198 3.5985 3.5985 3.9450 3.9450 4.4396 4.4396 5.3826 5.3826 7.0875 7.0875 7.2330 7.2330 7.7079 7.7079 8.5296 8.5296 9.0588 9.0588 9.4514 9.4514 9.7571 9.7571 10.1420 10.1421 10.3910 10.3910 11.2089 11.2098 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 0.9988 0.9988 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 0.4619 0.4977 ( 9042 PWs) bands (ev): -68.9484 -68.9484 -68.9479 -68.9479 -68.9474 -68.9474 -68.9471 -68.9471 -68.9471 -68.9471 -68.9467 -68.9467 -35.8900 -35.8900 -35.8884 -35.8884 -35.8880 -35.8880 -35.8867 -35.8867 -35.8847 -35.8847 -35.8824 -35.8824 -35.6075 -35.6075 -35.6072 -35.6072 -35.6045 -35.6045 -35.6021 -35.6021 -35.6013 -35.6013 -35.5997 -35.5997 -35.5976 -35.5976 -35.5953 -35.5953 -35.5947 -35.5947 -35.5927 -35.5927 -35.5904 -35.5904 -35.5898 -35.5898 -1.9833 -1.9833 -1.9813 -1.9813 -1.9772 -1.9772 -1.9758 -1.9758 -1.3211 -1.3211 -1.3144 -1.3144 -1.3010 -1.3010 -1.2934 -1.2934 -1.2724 -1.2724 -1.2648 -1.2648 1.3699 1.3699 2.3197 2.3197 2.7181 2.7181 3.6326 3.6326 4.5282 4.5282 4.6984 4.6984 5.5687 5.5687 5.8659 5.8659 8.3470 8.3470 8.9955 8.9955 9.3062 9.3062 10.0348 10.0348 10.4789 10.4789 10.7390 10.7390 10.8320 10.8320 11.4856 11.4856 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 = 0.2000 0.3464-0.0000 ( 9055 PWs) bands (ev): -68.9493 -68.9493 -68.9479 -68.9479 -68.9477 -68.9477 -68.9470 -68.9470 -68.9463 -68.9463 -68.9463 -68.9463 -35.8915 -35.8915 -35.8914 -35.8914 -35.8888 -35.8888 -35.8856 -35.8856 -35.8845 -35.8845 -35.8782 -35.8782 -35.6089 -35.6089 -35.6057 -35.6057 -35.6052 -35.6052 -35.6032 -35.6032 -35.6024 -35.6024 -35.6003 -35.6003 -35.5985 -35.5985 -35.5971 -35.5971 -35.5918 -35.5918 -35.5916 -35.5916 -35.5905 -35.5905 -35.5880 -35.5880 -1.9875 -1.9875 -1.9861 -1.9861 -1.9794 -1.9794 -1.9782 -1.9782 -1.3310 -1.3310 -1.3239 -1.3239 -1.3043 -1.3043 -1.2867 -1.2867 -1.2793 -1.2793 -1.2511 -1.2511 0.2053 0.2053 2.1292 2.1292 2.5258 2.5258 5.2894 5.2894 5.4205 5.4205 5.9819 5.9819 6.7240 6.7240 7.9119 7.9119 7.9941 7.9941 8.0413 8.0413 8.0749 8.0749 9.0830 9.0830 9.1021 9.1021 9.4073 9.4073 10.6527 10.6527 11.1162 11.1162 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 = 0.2000 0.3464 0.2488 ( 9044 PWs) bands (ev): -68.9491 -68.9491 -68.9478 -68.9478 -68.9476 -68.9476 -68.9471 -68.9471 -68.9465 -68.9465 -68.9464 -68.9464 -35.8911 -35.8911 -35.8906 -35.8906 -35.8883 -35.8883 -35.8858 -35.8858 -35.8851 -35.8851 -35.8793 -35.8793 -35.6080 -35.6080 -35.6066 -35.6066 -35.6055 -35.6055 -35.6030 -35.6030 -35.6016 -35.6016 -35.5999 -35.5999 -35.5984 -35.5984 -35.5964 -35.5964 -35.5928 -35.5928 -35.5915 -35.5915 -35.5901 -35.5901 -35.5888 -35.5888 -1.9856 -1.9856 -1.9833 -1.9833 -1.9788 -1.9788 -1.9780 -1.9780 -1.3262 -1.3262 -1.3244 -1.3244 -1.2966 -1.2966 -1.2924 -1.2924 -1.2739 -1.2739 -1.2602 -1.2602 0.4476 0.4476 2.3482 2.3482 2.7635 2.7635 4.1122 4.1122 5.5942 5.5942 5.6653 5.6653 6.0985 6.0985 6.2544 6.2544 8.5028 8.5028 8.6137 8.6137 9.0404 9.0404 9.1002 9.1002 9.3580 9.3580 9.9525 9.9525 10.7233 10.7233 10.8514 10.8514 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 = 0.2000 0.3464 0.4977 ( 9049 PWs) bands (ev): -68.9485 -68.9485 -68.9478 -68.9478 -68.9475 -68.9475 -68.9471 -68.9471 -68.9469 -68.9469 -68.9467 -68.9467 -35.8899 -35.8899 -35.8891 -35.8891 -35.8881 -35.8881 -35.8866 -35.8866 -35.8849 -35.8849 -35.8820 -35.8820 -35.6080 -35.6080 -35.6068 -35.6068 -35.6051 -35.6051 -35.6024 -35.6024 -35.6015 -35.6015 -35.5998 -35.5998 -35.5976 -35.5976 -35.5948 -35.5948 -35.5942 -35.5942 -35.5925 -35.5925 -35.5905 -35.5905 -35.5895 -35.5895 -1.9839 -1.9839 -1.9812 -1.9812 -1.9782 -1.9782 -1.9760 -1.9760 -1.3225 -1.3225 -1.3174 -1.3174 -1.3019 -1.3019 -1.2919 -1.2919 -1.2681 -1.2681 -1.2645 -1.2645 1.1723 1.1723 2.3148 2.3148 3.2052 3.2052 3.4469 3.4469 4.3903 4.3903 4.6564 4.6564 6.2818 6.2818 6.3067 6.3067 7.6364 7.6364 7.7093 7.7093 9.4543 9.4543 9.4900 9.4900 10.2888 10.2888 10.5233 10.5233 10.8094 10.8094 11.5783 11.5783 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 = 0.2000 0.5774-0.0000 ( 9026 PWs) bands (ev): -68.9490 -68.9490 -68.9482 -68.9482 -68.9478 -68.9478 -68.9467 -68.9467 -68.9464 -68.9464 -68.9463 -68.9463 -35.8914 -35.8914 -35.8909 -35.8909 -35.8897 -35.8897 -35.8850 -35.8850 -35.8832 -35.8832 -35.8796 -35.8796 -35.6087 -35.6087 -35.6053 -35.6053 -35.6046 -35.6046 -35.6027 -35.6027 -35.6023 -35.6023 -35.5990 -35.5990 -35.5977 -35.5977 -35.5964 -35.5964 -35.5944 -35.5944 -35.5923 -35.5923 -35.5913 -35.5913 -35.5883 -35.5883 -1.9874 -1.9874 -1.9852 -1.9852 -1.9795 -1.9795 -1.9773 -1.9773 -1.3295 -1.3295 -1.3258 -1.3258 -1.3109 -1.3109 -1.2812 -1.2812 -1.2704 -1.2704 -1.2547 -1.2547 0.9123 0.9123 1.1643 1.1643 2.1761 2.1761 5.1772 5.1772 6.6980 6.6980 6.8954 6.8954 6.9337 6.9337 7.0719 7.0719 7.4510 7.4510 7.6613 7.6613 7.8181 7.8181 8.2901 8.2901 10.2831 10.2831 10.4837 10.4837 10.7587 10.7587 11.0832 11.0834 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 0.0001 0.0001 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 0.5774 0.2488 ( 9036 PWs) bands (ev): -68.9488 -68.9488 -68.9481 -68.9481 -68.9477 -68.9477 -68.9468 -68.9468 -68.9467 -68.9467 -68.9465 -68.9465 -35.8909 -35.8909 -35.8899 -35.8899 -35.8894 -35.8894 -35.8854 -35.8854 -35.8837 -35.8837 -35.8807 -35.8807 -35.6077 -35.6077 -35.6062 -35.6062 -35.6046 -35.6046 -35.6027 -35.6027 -35.6015 -35.6015 -35.5988 -35.5988 -35.5974 -35.5974 -35.5966 -35.5966 -35.5950 -35.5950 -35.5921 -35.5921 -35.5909 -35.5909 -35.5894 -35.5894 -1.9854 -1.9854 -1.9823 -1.9823 -1.9784 -1.9784 -1.9764 -1.9764 -1.3245 -1.3245 -1.3185 -1.3185 -1.3041 -1.3041 -1.2829 -1.2829 -1.2800 -1.2800 -1.2630 -1.2630 1.1468 1.1468 1.4093 1.4093 2.4126 2.4126 4.7522 4.7522 5.0203 5.0203 5.5732 5.5732 5.9404 5.9404 7.3566 7.3566 7.4920 7.4920 9.0610 9.0610 9.5560 9.5560 9.6222 9.6222 10.1413 10.1413 10.4727 10.4727 10.9247 10.9247 11.0605 11.0607 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 0.0851 0.0851 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 0.5774 0.4977 ( 9039 PWs) bands (ev): -68.9482 -68.9482 -68.9479 -68.9479 -68.9476 -68.9476 -68.9473 -68.9473 -68.9469 -68.9469 -68.9467 -68.9467 -35.8897 -35.8897 -35.8889 -35.8889 -35.8873 -35.8873 -35.8861 -35.8861 -35.8848 -35.8848 -35.8834 -35.8834 -35.6076 -35.6076 -35.6058 -35.6058 -35.6040 -35.6040 -35.6024 -35.6024 -35.6009 -35.6009 -35.6000 -35.6000 -35.5973 -35.5973 -35.5956 -35.5956 -35.5948 -35.5948 -35.5927 -35.5927 -35.5915 -35.5915 -35.5901 -35.5901 -1.9833 -1.9833 -1.9796 -1.9796 -1.9773 -1.9773 -1.9743 -1.9743 -1.3179 -1.3179 -1.3067 -1.3067 -1.2995 -1.2995 -1.2913 -1.2913 -1.2814 -1.2814 -1.2727 -1.2727 1.8437 1.8437 2.1105 2.1105 2.9372 2.9372 3.3688 3.3688 3.4004 3.4004 4.3508 4.3508 6.1671 6.1671 7.1300 7.1300 8.1189 8.1189 8.3962 8.3962 9.4677 9.4677 9.5752 9.5752 11.1214 11.1214 11.1610 11.1610 11.7881 11.7881 11.9941 11.9942 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 the Fermi energy is 7.3243 ev ! total energy = -961.07041544 Ry Harris-Foulkes estimate = -961.07041544 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -673.58635593 Ry hartree contribution = 347.02583880 Ry xc contribution = -151.10552359 Ry ewald contribution = -483.40431607 Ry smearing contrib. (-TS) = -0.00005865 Ry convergence has been achieved in 7 iterations Writing output data file Mg3Cd.save init_run : 2.28s CPU 2.53s WALL ( 1 calls) electrons : 53.30s CPU 55.53s WALL ( 1 calls) Called by init_run: wfcinit : 1.54s CPU 1.63s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 44.44s CPU 45.26s WALL ( 8 calls) sum_band : 7.72s CPU 8.34s WALL ( 8 calls) v_of_rho : 0.16s CPU 0.17s WALL ( 8 calls) v_h : 0.02s CPU 0.01s WALL ( 8 calls) v_xc : 0.14s CPU 0.15s WALL ( 8 calls) newd : 0.92s CPU 1.68s WALL ( 8 calls) mix_rho : 0.09s CPU 0.08s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.11s WALL ( 255 calls) cegterg : 43.39s CPU 43.83s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.38s CPU 0.37s WALL ( 120 calls) addusdens : 0.89s CPU 1.45s WALL ( 8 calls) Called by *egterg: h_psi : 27.94s CPU 28.30s WALL ( 616 calls) s_psi : 1.33s CPU 1.32s WALL ( 616 calls) g_psi : 0.08s CPU 0.06s WALL ( 481 calls) cdiaghg : 9.49s CPU 9.61s WALL ( 586 calls) cegterg:over : 2.00s CPU 1.99s WALL ( 481 calls) cegterg:upda : 1.76s CPU 1.74s WALL ( 481 calls) cegterg:last : 0.54s CPU 0.56s WALL ( 120 calls) cdiaghg:chol : 0.59s CPU 0.58s WALL ( 586 calls) cdiaghg:inve : 0.39s CPU 0.43s WALL ( 586 calls) cdiaghg:para : 0.79s CPU 0.76s WALL ( 1172 calls) Called by h_psi: h_psi:vloc : 25.16s CPU 25.45s WALL ( 616 calls) h_psi:vnl : 2.70s CPU 2.74s WALL ( 616 calls) add_vuspsi : 1.25s CPU 1.31s WALL ( 616 calls) General routines calbec : 1.97s CPU 1.95s WALL ( 736 calls) fft : 0.38s CPU 0.37s WALL ( 242 calls) ffts : 0.01s CPU 0.02s WALL ( 64 calls) fftw : 27.21s CPU 27.15s WALL ( 157132 calls) interpolate : 0.12s CPU 0.11s WALL ( 64 calls) Parallel routines fft_scatter : 9.21s CPU 9.11s WALL ( 157438 calls) PWSCF : 0m58.94s CPU 1m 2.67s WALL This run was terminated on: 16:52:53 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=