Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:43:21 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 170 62 17 8676 1942 283 Max 171 63 19 8680 1955 285 Sum 6121 2245 637 312413 70139 10225 bravais-lattice index = 14 lattice parameter (alat) = 11.7796 a.u. unit-cell volume = 1145.6280 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 92.00 number of Kohn-Sham states= 110 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)= 11.779607 celldm(2)= 1.000000 celldm(3)= 0.809321 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 0.809321 ) 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 1.235604 ) 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 ) ( 0.4046603 ) 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 ) ( 0.4046603 ) 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 ) ( 0.4046603 ) 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 ) ( 0.4046603 ) 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 ) ( 0.4046603 ) 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 ) ( 0.4046603 ) 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 ) ( 0.4046603 ) 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 ) ( 0.4046603 ) 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 ) ( 0.4046603 ) 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 ) ( 0.4046603 ) 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 ) ( 0.4046603 ) 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 ) ( 0.4046603 ) 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 0.2471209), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4942417), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2471209), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.4942417), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2471209), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.4942417), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2471209), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.4942417), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2471209), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.4942417), 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: 312413 G-vectors FFT dimensions: ( 96, 96, 80) Smooth grid: 70139 G-vectors FFT dimensions: ( 60, 60, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.83 Mb ( 494, 110) NL pseudopotentials 0.87 Mb ( 247, 232) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.07 Mb ( 8680) G-vector shells 0.03 Mb ( 3803) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.32 Mb ( 494, 440) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 0.78 Mb ( 232, 2, 110) Arrays for rho mixing 3.38 Mb ( 27648, 8) Initial potential from superposition of free atoms starting charge 91.97497, renormalised to 92.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 56.2 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 5.3 total cpu time spent up to now is 24.1 secs total energy = -855.61182427 Ry Harris-Foulkes estimate = -855.72028599 Ry estimated scf accuracy < 0.14717107 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 4.2 total cpu time spent up to now is 35.3 secs total energy = -855.64342181 Ry Harris-Foulkes estimate = -855.69820636 Ry estimated scf accuracy < 0.09975984 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 3.0 total cpu time spent up to now is 43.2 secs total energy = -855.66709088 Ry Harris-Foulkes estimate = -855.66897284 Ry estimated scf accuracy < 0.00382047 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-06, avg # of iterations = 5.7 total cpu time spent up to now is 54.5 secs total energy = -855.66851006 Ry Harris-Foulkes estimate = -855.66877152 Ry estimated scf accuracy < 0.00057503 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-07, avg # of iterations = 3.0 total cpu time spent up to now is 62.1 secs total energy = -855.66864402 Ry Harris-Foulkes estimate = -855.66864817 Ry estimated scf accuracy < 0.00002390 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-08, avg # of iterations = 4.2 total cpu time spent up to now is 71.1 secs total energy = -855.66865415 Ry Harris-Foulkes estimate = -855.66865451 Ry estimated scf accuracy < 0.00000128 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 3.7 total cpu time spent up to now is 80.1 secs total energy = -855.66865461 Ry Harris-Foulkes estimate = -855.66865466 Ry estimated scf accuracy < 0.00000011 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 4.2 total cpu time spent up to now is 87.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8741 PWs) bands (ev): -66.0740 -66.0740 -66.0739 -66.0739 -33.0134 -33.0134 -33.0133 -33.0133 -32.7277 -32.7277 -32.7275 -32.7275 -32.7230 -32.7230 -32.7228 -32.7228 0.7138 0.7138 0.7510 0.7510 0.7776 0.7776 0.8057 0.8057 0.8493 0.8493 0.8749 0.8749 0.9451 0.9451 0.9786 0.9786 0.9802 0.9802 0.9869 0.9869 1.0411 1.0411 1.0584 1.0584 1.5702 1.5702 1.6034 1.6034 1.6338 1.6338 1.6793 1.6793 1.7677 1.7677 1.8081 1.8081 1.8194 1.8194 1.8628 1.8628 1.8770 1.8770 1.8820 1.8820 1.8923 1.8923 1.9063 1.9063 1.9184 1.9184 1.9855 1.9855 2.1640 2.1640 2.2360 2.2360 2.2745 2.2745 2.2910 2.2910 2.3224 2.3224 7.6593 7.6593 7.7159 7.7159 7.7182 7.7182 7.7291 7.7291 7.7982 7.7982 7.9258 7.9258 8.1766 8.1766 9.7566 9.7566 13.2460 13.2460 13.3243 13.3243 13.5364 13.5364 13.5556 13.5556 13.8851 13.8851 13.9337 13.9337 14.4304 14.4304 14.4556 14.4556 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 0.0000 0.0000 0.0000 0.0000 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 0.2471 ( 8753 PWs) bands (ev): -66.0740 -66.0740 -66.0739 -66.0739 -33.0135 -33.0135 -33.0133 -33.0133 -32.7277 -32.7277 -32.7275 -32.7275 -32.7230 -32.7230 -32.7228 -32.7228 0.6973 0.6973 0.7273 0.7273 0.8079 0.8079 0.8262 0.8262 0.8529 0.8529 0.9164 0.9164 0.9331 0.9331 0.9629 0.9629 0.9754 0.9754 0.9889 0.9889 1.0335 1.0335 1.0350 1.0350 1.5141 1.5141 1.5268 1.5268 1.6828 1.6828 1.7014 1.7014 1.7809 1.7809 1.8349 1.8349 1.8450 1.8450 1.8833 1.8833 1.8856 1.8856 1.8997 1.8997 1.9253 1.9253 1.9270 1.9270 2.0832 2.0832 2.0923 2.0923 2.0934 2.0934 2.1798 2.1798 2.2966 2.2966 2.3243 2.3243 2.3438 2.3438 6.1451 6.1451 7.9045 7.9045 7.9048 7.9048 7.9179 7.9179 7.9831 7.9831 8.0549 8.0549 8.5400 8.5400 11.5330 11.5330 11.5415 11.5415 11.7106 11.7106 11.9159 11.9159 11.9845 11.9845 12.5811 12.5811 12.7992 12.7992 16.7294 16.7294 16.7512 16.7512 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4942 ( 8742 PWs) bands (ev): -66.0739 -66.0739 -66.0739 -66.0739 -33.0134 -33.0134 -33.0133 -33.0133 -32.7277 -32.7277 -32.7276 -32.7276 -32.7229 -32.7229 -32.7228 -32.7228 0.7074 0.7074 0.7444 0.7444 0.8411 0.8411 0.8677 0.8677 0.8980 0.8980 0.8985 0.8985 0.9002 0.9002 0.9320 0.9320 0.9396 0.9396 0.9590 0.9590 0.9878 0.9878 1.0085 1.0085 1.5211 1.5211 1.5858 1.5858 1.6325 1.6325 1.6959 1.6959 1.7124 1.7124 1.7753 1.7753 1.8578 1.8578 1.8840 1.8840 1.9425 1.9425 1.9479 1.9479 1.9716 1.9716 2.0215 2.0215 2.0392 2.0392 2.1206 2.1206 2.1765 2.1765 2.3261 2.3261 2.3268 2.3268 2.3338 2.3338 2.9242 2.9242 4.2969 4.2969 8.4551 8.4551 8.4732 8.4732 8.5861 8.5861 8.6539 8.6539 8.6740 8.6740 8.8574 8.8574 9.9430 9.9430 9.9545 9.9545 10.2479 10.2479 10.2988 10.2988 11.3669 11.3669 11.4042 11.4042 14.9305 14.9305 18.2500 18.2500 18.3203 18.3203 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 8789 PWs) bands (ev): -66.0740 -66.0740 -66.0740 -66.0740 -33.0135 -33.0135 -33.0133 -33.0133 -32.7277 -32.7277 -32.7276 -32.7276 -32.7230 -32.7230 -32.7228 -32.7228 0.7662 0.7662 0.7889 0.7889 0.8003 0.8003 0.8513 0.8513 0.8950 0.8950 0.9208 0.9208 0.9605 0.9605 0.9671 0.9671 0.9924 0.9924 1.0185 1.0185 1.0500 1.0500 1.0607 1.0607 1.5562 1.5562 1.6175 1.6175 1.6527 1.6527 1.6867 1.6867 1.7279 1.7279 1.7902 1.7902 1.8087 1.8087 1.8308 1.8308 1.8618 1.8618 1.8681 1.8681 1.9215 1.9215 1.9413 1.9413 1.9546 1.9546 2.0588 2.0588 2.1263 2.1263 2.1489 2.1489 2.2411 2.2411 2.2704 2.2704 2.2822 2.2822 5.6729 5.6729 6.8490 6.8490 6.8784 6.8784 8.4767 8.4767 8.9526 8.9526 9.0386 9.0386 9.7844 9.7844 10.5315 10.5315 12.1785 12.1785 12.3034 12.3034 12.9307 12.9307 13.1094 13.1094 13.3205 13.3205 13.5679 13.5679 15.2592 15.2592 15.4647 15.4651 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 0.9959 0.9959 0.0000 0.0000 0.0000 0.0000 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 0.2471 ( 8768 PWs) bands (ev): -66.0740 -66.0740 -66.0740 -66.0740 -33.0135 -33.0135 -33.0133 -33.0133 -32.7277 -32.7277 -32.7275 -32.7275 -32.7230 -32.7230 -32.7228 -32.7228 0.7440 0.7440 0.7805 0.7805 0.8276 0.8276 0.8700 0.8700 0.8971 0.8971 0.9334 0.9334 0.9440 0.9440 0.9796 0.9796 1.0062 1.0062 1.0147 1.0147 1.0370 1.0370 1.0435 1.0435 1.5160 1.5160 1.5455 1.5455 1.6672 1.6672 1.7027 1.7027 1.7462 1.7462 1.8092 1.8092 1.8256 1.8256 1.8390 1.8390 1.8688 1.8688 1.8833 1.8833 1.9048 1.9048 1.9616 1.9616 2.0226 2.0226 2.0593 2.0593 2.1535 2.1535 2.2307 2.2307 2.2558 2.2558 2.3066 2.3066 2.3489 2.3489 5.8994 5.8994 6.4043 6.4043 7.0719 7.0719 7.2696 7.2696 9.2484 9.2484 9.4886 9.4886 9.7210 9.7210 10.8480 10.8480 10.8767 10.8767 11.5330 11.5330 12.0051 12.0051 13.0455 13.0455 13.5968 13.5968 14.1064 14.1064 15.5126 15.5126 15.7506 15.7506 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4942 ( 8771 PWs) bands (ev): -66.0740 -66.0740 -66.0739 -66.0739 -33.0134 -33.0134 -33.0134 -33.0134 -32.7277 -32.7277 -32.7276 -32.7276 -32.7229 -32.7229 -32.7229 -32.7229 0.7585 0.7585 0.7983 0.7983 0.8722 0.8722 0.8830 0.8830 0.9064 0.9064 0.9176 0.9176 0.9385 0.9385 0.9560 0.9560 0.9723 0.9723 0.9799 0.9799 1.0220 1.0220 1.0349 1.0349 1.5318 1.5318 1.5793 1.5793 1.6322 1.6322 1.6750 1.6750 1.7101 1.7101 1.7665 1.7665 1.8367 1.8367 1.8613 1.8613 1.8971 1.8971 1.9169 1.9169 1.9514 1.9514 1.9925 1.9925 2.0121 2.0121 2.0741 2.0741 2.1428 2.1428 2.2439 2.2439 2.2614 2.2614 2.3018 2.3018 3.1784 3.1784 4.5498 4.5498 6.6896 6.6896 7.7550 7.7550 7.7953 7.7953 8.2011 8.2011 8.9221 8.9221 9.0971 9.0971 10.1831 10.1831 10.9613 10.9613 11.3409 11.3409 11.3797 11.3797 12.2803 12.2803 12.8640 12.8640 15.1257 15.1257 16.5918 16.5919 16.7668 16.7668 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 0.0000 0.0000 0.0000 0.0000 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 ( 8761 PWs) bands (ev): -66.0740 -66.0740 -66.0739 -66.0739 -33.0134 -33.0134 -33.0133 -33.0133 -32.7277 -32.7277 -32.7276 -32.7276 -32.7230 -32.7230 -32.7228 -32.7228 0.8056 0.8056 0.8595 0.8595 0.9057 0.9057 0.9229 0.9229 0.9415 0.9415 0.9709 0.9709 1.0072 1.0072 1.0099 1.0099 1.0319 1.0319 1.0449 1.0449 1.0661 1.0661 1.0684 1.0684 1.5133 1.5133 1.6226 1.6226 1.6824 1.6824 1.7009 1.7009 1.7203 1.7203 1.7327 1.7327 1.7561 1.7561 1.7814 1.7814 1.8094 1.8094 1.8490 1.8490 1.8640 1.8640 1.9259 1.9259 1.9763 1.9763 2.0065 2.0065 2.0638 2.0638 2.0913 2.0913 2.2406 2.2406 2.2600 2.2600 2.7790 2.7790 4.0067 4.0067 6.3842 6.3842 6.4444 6.4444 9.3291 9.3291 9.8172 9.8172 10.6471 10.6471 10.7862 10.7862 10.7988 10.7988 11.2398 11.2398 12.5558 12.5558 12.7564 12.7564 12.9049 12.9049 13.0557 13.0557 13.3598 13.3598 13.3703 13.3703 13.6271 13.6271 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 0.0474 0.0474 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2471 ( 8773 PWs) bands (ev): -66.0740 -66.0740 -66.0740 -66.0740 -33.0134 -33.0134 -33.0133 -33.0133 -32.7277 -32.7277 -32.7276 -32.7276 -32.7230 -32.7230 -32.7229 -32.7229 0.8253 0.8253 0.8336 0.8336 0.9061 0.9061 0.9363 0.9363 0.9495 0.9495 0.9718 0.9718 0.9906 0.9906 1.0133 1.0133 1.0284 1.0284 1.0535 1.0535 1.0702 1.0702 1.0762 1.0762 1.5121 1.5121 1.6083 1.6083 1.6413 1.6413 1.6776 1.6776 1.7095 1.7095 1.7535 1.7535 1.7803 1.7803 1.7978 1.7978 1.8313 1.8313 1.8523 1.8523 1.8955 1.8955 1.9331 1.9331 1.9799 1.9799 1.9987 1.9987 2.0499 2.0499 2.1074 2.1074 2.1732 2.1732 2.2869 2.2869 3.0506 3.0506 4.2699 4.2699 6.5805 6.5805 6.6677 6.6677 7.2870 7.2870 8.4123 8.4123 10.3803 10.3803 10.5437 10.5437 11.0858 11.0858 11.8057 11.8057 12.5551 12.5551 13.2344 13.2344 13.3515 13.3515 13.5953 13.5953 13.8833 13.8833 14.6938 14.6938 14.9221 14.9221 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 0.9901 0.9901 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4942 ( 8770 PWs) bands (ev): -66.0740 -66.0740 -66.0739 -66.0739 -33.0134 -33.0134 -33.0134 -33.0134 -32.7277 -32.7277 -32.7276 -32.7276 -32.7229 -32.7229 -32.7229 -32.7229 0.8368 0.8368 0.8691 0.8691 0.8981 0.8981 0.9162 0.9162 0.9501 0.9501 0.9695 0.9695 0.9924 0.9924 0.9993 0.9993 1.0426 1.0426 1.0484 1.0484 1.0734 1.0734 1.0818 1.0818 1.5412 1.5412 1.5928 1.5928 1.6234 1.6234 1.6773 1.6773 1.7129 1.7129 1.7703 1.7703 1.7839 1.7839 1.8098 1.8098 1.8245 1.8245 1.8648 1.8648 1.8894 1.8894 1.9141 1.9141 1.9416 1.9416 1.9781 1.9781 2.0758 2.0758 2.1057 2.1057 2.1833 2.1833 2.2788 2.2788 3.8871 3.8871 5.0591 5.0591 5.2883 5.2883 6.4050 6.4050 7.3702 7.3702 7.6801 7.6801 8.6099 8.6099 8.9433 8.9433 11.8446 11.8446 12.4520 12.4520 13.0590 13.0590 13.5294 13.5294 14.1383 14.1383 14.3841 14.3841 14.5344 14.5344 15.3505 15.3506 15.3726 15.3726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8771 PWs) bands (ev): -66.0740 -66.0740 -66.0740 -66.0740 -33.0134 -33.0134 -33.0133 -33.0133 -32.7277 -32.7277 -32.7276 -32.7276 -32.7230 -32.7230 -32.7228 -32.7228 0.8236 0.8236 0.8420 0.8420 0.8651 0.8651 0.9269 0.9269 0.9493 0.9493 0.9499 0.9499 0.9735 0.9735 0.9950 0.9950 1.0150 1.0150 1.0524 1.0524 1.0575 1.0575 1.0692 1.0692 1.5258 1.5258 1.6161 1.6161 1.6821 1.6821 1.6914 1.6914 1.7047 1.7047 1.7368 1.7368 1.7623 1.7623 1.7829 1.7829 1.8363 1.8363 1.8508 1.8508 1.8993 1.8993 1.9274 1.9274 1.9664 1.9664 2.0400 2.0400 2.0811 2.0811 2.1572 2.1572 2.2209 2.2209 2.2440 2.2440 2.5477 2.5477 4.8723 4.8723 5.0941 5.0941 8.3693 8.3693 8.5114 8.5114 9.0619 9.0619 9.8319 9.8319 11.3518 11.3518 11.3905 11.3905 11.5691 11.5691 11.6947 11.6947 12.1068 12.1068 12.2601 12.2601 13.0379 13.0379 14.2389 14.2389 14.4369 14.4369 15.2199 15.2199 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2471 ( 8772 PWs) bands (ev): -66.0740 -66.0740 -66.0739 -66.0739 -33.0134 -33.0134 -33.0133 -33.0133 -32.7277 -32.7277 -32.7276 -32.7276 -32.7230 -32.7230 -32.7228 -32.7228 0.8161 0.8161 0.8540 0.8540 0.8611 0.8611 0.9246 0.9246 0.9488 0.9488 0.9654 0.9654 0.9754 0.9754 0.9993 0.9993 1.0237 1.0237 1.0415 1.0415 1.0508 1.0508 1.0759 1.0759 1.5146 1.5146 1.5836 1.5836 1.6525 1.6525 1.6769 1.6769 1.7067 1.7067 1.7658 1.7658 1.7836 1.7836 1.8092 1.8092 1.8446 1.8446 1.8598 1.8598 1.9017 1.9017 1.9381 1.9381 1.9950 1.9950 2.0085 2.0085 2.0935 2.0935 2.1483 2.1483 2.1908 2.1908 2.2533 2.2533 2.8201 2.8201 5.1266 5.1266 5.3440 5.3440 6.9438 6.9438 8.6737 8.6737 8.7365 8.7365 9.2399 9.2399 9.3860 9.3860 12.0045 12.0045 12.1327 12.1327 12.4611 12.4611 12.6457 12.6457 12.9667 12.9667 13.2538 13.2538 14.2016 14.2016 14.2540 14.2540 16.1266 16.1267 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4942 ( 8762 PWs) bands (ev): -66.0740 -66.0740 -66.0739 -66.0739 -33.0134 -33.0134 -33.0134 -33.0134 -32.7277 -32.7277 -32.7276 -32.7276 -32.7229 -32.7229 -32.7229 -32.7229 0.8338 0.8338 0.8631 0.8631 0.8955 0.8955 0.9133 0.9133 0.9425 0.9425 0.9588 0.9588 0.9765 0.9765 0.9860 0.9860 1.0109 1.0109 1.0172 1.0172 1.0671 1.0671 1.0829 1.0829 1.5386 1.5386 1.5901 1.5901 1.6267 1.6267 1.6637 1.6637 1.7005 1.7005 1.7579 1.7579 1.8021 1.8021 1.8213 1.8213 1.8409 1.8409 1.8712 1.8712 1.9023 1.9023 1.9433 1.9433 1.9626 1.9626 2.0140 2.0140 2.0945 2.0945 2.1513 2.1513 2.1964 2.1964 2.2511 2.2511 3.6584 3.6584 5.0244 5.0244 5.9050 5.9050 6.1653 6.1653 7.2793 7.2793 7.5053 7.5053 9.3863 9.3863 9.5146 9.5146 10.9259 10.9259 11.1625 11.1625 13.0113 13.0113 13.0558 13.0558 13.8983 13.8983 14.3223 14.3223 14.4019 14.4019 15.2993 15.2993 15.5308 15.5308 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8758 PWs) bands (ev): -66.0740 -66.0740 -66.0740 -66.0740 -33.0134 -33.0134 -33.0134 -33.0134 -32.7276 -32.7276 -32.7276 -32.7276 -32.7229 -32.7229 -32.7229 -32.7229 0.8492 0.8492 0.8777 0.8777 0.9381 0.9381 0.9565 0.9565 0.9704 0.9704 0.9883 0.9883 1.0118 1.0118 1.0209 1.0209 1.0360 1.0360 1.0398 1.0398 1.0659 1.0659 1.0761 1.0761 1.5117 1.5117 1.5748 1.5748 1.6215 1.6215 1.6649 1.6649 1.7150 1.7150 1.7494 1.7494 1.7607 1.7607 1.7999 1.7999 1.8103 1.8103 1.8403 1.8403 1.8928 1.8928 1.9258 1.9258 1.9722 1.9722 2.0204 2.0204 2.0295 2.0295 2.0386 2.0386 2.1894 2.1894 2.2274 2.2274 3.4047 3.4047 3.6404 3.6404 4.7733 4.7733 8.2207 8.2207 9.9724 9.9724 10.0479 10.0479 10.3091 10.3091 10.3518 10.3518 10.6125 10.6125 10.9177 10.9177 11.3779 11.3779 11.5404 11.5404 13.6823 13.6823 14.1461 14.1461 14.4751 14.4751 14.6745 14.6745 14.7774 14.7774 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 0.3880 0.3880 0.0000 0.0000 0.0000 0.0000 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 0.2471 ( 8762 PWs) bands (ev): -66.0740 -66.0740 -66.0740 -66.0740 -33.0134 -33.0134 -33.0134 -33.0134 -32.7277 -32.7277 -32.7276 -32.7276 -32.7229 -32.7229 -32.7229 -32.7229 0.8638 0.8638 0.8755 0.8755 0.9262 0.9262 0.9603 0.9603 0.9723 0.9723 0.9898 0.9898 0.9987 0.9987 1.0092 1.0092 1.0366 1.0366 1.0642 1.0642 1.0713 1.0713 1.0827 1.0827 1.5258 1.5258 1.5834 1.5834 1.6266 1.6266 1.6395 1.6395 1.7077 1.7077 1.7420 1.7420 1.7595 1.7595 1.7775 1.7775 1.8191 1.8191 1.8757 1.8757 1.9021 1.9021 1.9215 1.9215 1.9611 1.9611 1.9964 1.9964 2.0488 2.0488 2.0837 2.0837 2.1460 2.1460 2.2196 2.2196 3.6619 3.6619 3.9139 3.9139 5.0323 5.0323 7.7652 7.7652 7.8832 7.8832 8.7062 8.7062 9.0074 9.0074 10.6481 10.6481 11.0213 11.0213 12.4599 12.4599 13.0486 13.0486 13.1035 13.1035 13.9659 13.9659 14.1355 14.1355 14.3235 14.3235 14.5738 14.5738 14.7275 14.7275 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 0.0444 0.0444 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4942 ( 8753 PWs) bands (ev): -66.0740 -66.0740 -66.0739 -66.0739 -33.0134 -33.0134 -33.0134 -33.0134 -32.7277 -32.7277 -32.7276 -32.7276 -32.7229 -32.7229 -32.7229 -32.7229 0.8704 0.8704 0.8948 0.8948 0.9197 0.9197 0.9323 0.9323 0.9813 0.9813 0.9858 0.9858 1.0056 1.0056 1.0247 1.0247 1.0458 1.0458 1.0634 1.0634 1.0758 1.0758 1.0905 1.0905 1.5522 1.5522 1.6016 1.6016 1.6506 1.6506 1.6613 1.6613 1.6868 1.6868 1.7072 1.7072 1.7478 1.7478 1.7631 1.7631 1.8389 1.8389 1.8647 1.8647 1.8830 1.8830 1.8920 1.8920 1.9520 1.9520 1.9779 1.9779 2.0255 2.0255 2.1033 2.1033 2.1632 2.1632 2.2271 2.2271 4.4733 4.4733 4.7358 4.7358 5.7358 5.7358 5.8600 5.8600 6.2372 6.2372 7.2016 7.2016 9.3364 9.3364 10.4651 10.4651 11.6518 11.6518 11.8129 11.8129 12.7933 12.7933 13.0958 13.0958 14.7962 14.7962 15.0997 15.0997 15.7612 15.7612 15.8511 15.8511 15.9837 15.9838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.6063 ev ! total energy = -855.66865463 Ry Harris-Foulkes estimate = -855.66865463 Ry estimated scf accuracy < 6.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -323.31911613 Ry hartree contribution = 225.80533401 Ry xc contribution = -172.47353332 Ry ewald contribution = -585.68120859 Ry smearing contrib. (-TS) = -0.00013059 Ry convergence has been achieved in 8 iterations Writing output data file MgCd3.save init_run : 2.94s CPU 3.31s WALL ( 1 calls) electrons : 80.12s CPU 82.84s WALL ( 1 calls) Called by init_run: wfcinit : 2.21s CPU 2.35s WALL ( 1 calls) potinit : 0.09s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 68.58s CPU 69.57s WALL ( 9 calls) sum_band : 9.85s CPU 10.74s WALL ( 9 calls) v_of_rho : 0.18s CPU 0.19s WALL ( 9 calls) v_h : 0.01s CPU 0.02s WALL ( 9 calls) v_xc : 0.17s CPU 0.17s WALL ( 9 calls) newd : 1.44s CPU 2.18s WALL ( 9 calls) mix_rho : 0.09s CPU 0.09s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.15s WALL ( 285 calls) cegterg : 66.31s CPU 67.02s WALL ( 135 calls) Called by sum_band: sum_band:bec : 0.98s CPU 0.99s WALL ( 135 calls) addusdens : 1.05s CPU 1.84s WALL ( 9 calls) Called by *egterg: h_psi : 40.28s CPU 40.68s WALL ( 709 calls) s_psi : 3.24s CPU 3.21s WALL ( 709 calls) g_psi : 0.12s CPU 0.09s WALL ( 559 calls) cdiaghg : 16.40s CPU 16.67s WALL ( 679 calls) cegterg:over : 2.99s CPU 3.02s WALL ( 559 calls) cegterg:upda : 2.61s CPU 2.59s WALL ( 559 calls) cegterg:last : 0.76s CPU 0.80s WALL ( 135 calls) cdiaghg:chol : 1.03s CPU 1.04s WALL ( 679 calls) cdiaghg:inve : 0.77s CPU 0.79s WALL ( 679 calls) cdiaghg:para : 1.40s CPU 1.40s WALL ( 1358 calls) Called by h_psi: h_psi:vloc : 34.25s CPU 34.63s WALL ( 709 calls) h_psi:vnl : 5.90s CPU 5.91s WALL ( 709 calls) add_vuspsi : 3.11s CPU 3.08s WALL ( 709 calls) General routines calbec : 3.71s CPU 3.75s WALL ( 844 calls) fft : 0.38s CPU 0.38s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 35.55s CPU 35.96s WALL ( 211620 calls) interpolate : 0.13s CPU 0.12s WALL ( 72 calls) Parallel routines fft_scatter : 11.79s CPU 11.72s WALL ( 211965 calls) PWSCF : 1m26.64s CPU 1m31.14s WALL This run was terminated on: 16:44:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=