Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:40:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 66 40 11 4096 1949 285 Max 67 41 12 4101 1969 292 Sum 2383 1459 409 147519 70411 10395 bravais-lattice index = 14 lattice parameter (alat) = 9.4562 a.u. unit-cell volume = 1151.9850 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 114.00 number of Kohn-Sham states= 136 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)= 9.456189 celldm(2)= 1.000000 celldm(3)= 1.573141 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.573141 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.635671 ) PseudoPot. # 1 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Mg 10.00 24.30500 Mg( 1.00) Cu 11.00 63.54600 Cu( 1.00) Si 4.00 28.08550 Si( 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 ) ( 0.7865707 ) 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 ) ( 0.7865707 ) 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 ) ( 0.7865707 ) 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 ) ( 0.7865707 ) 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 ) ( 0.7865707 ) 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 ) ( 0.7865707 ) 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 ) ( 0.7865707 ) 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 ) ( 0.7865707 ) 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 ) ( 0.7865707 ) 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 ) ( 0.7865707 ) 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 ) ( 0.7865707 ) 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 ) ( 0.7865707 ) 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2118902), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2118902), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2118902), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2118902), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2118902), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 147519 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 70411 G-vectors FFT dimensions: ( 48, 48, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.05 Mb ( 504, 136) NL pseudopotentials 1.26 Mb ( 252, 328) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 4096) G-vector shells 0.01 Mb ( 1850) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.18 Mb ( 504, 544) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 1.36 Mb ( 328, 2, 136) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms starting charge 113.99382, renormalised to 114.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 4.9 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 = 4.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.09E-04, avg # of iterations = 2.0 total cpu time spent up to now is 17.2 secs total energy = -1265.92639389 Ry Harris-Foulkes estimate = -1266.46738781 Ry estimated scf accuracy < 0.71351851 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-04, avg # of iterations = 2.8 total cpu time spent up to now is 24.0 secs total energy = -1265.83036826 Ry Harris-Foulkes estimate = -1267.02022668 Ry estimated scf accuracy < 3.27577033 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-04, avg # of iterations = 2.7 total cpu time spent up to now is 30.6 secs total energy = -1266.32168856 Ry Harris-Foulkes estimate = -1266.32947943 Ry estimated scf accuracy < 0.01451662 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 3.7 total cpu time spent up to now is 38.2 secs total energy = -1266.32596522 Ry Harris-Foulkes estimate = -1266.32835514 Ry estimated scf accuracy < 0.00511537 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-06, avg # of iterations = 2.1 total cpu time spent up to now is 44.2 secs total energy = -1266.32707552 Ry Harris-Foulkes estimate = -1266.32711753 Ry estimated scf accuracy < 0.00013878 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 2.9 total cpu time spent up to now is 50.5 secs total energy = -1266.32709652 Ry Harris-Foulkes estimate = -1266.32709896 Ry estimated scf accuracy < 0.00000774 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-09, avg # of iterations = 3.1 total cpu time spent up to now is 57.1 secs total energy = -1266.32709855 Ry Harris-Foulkes estimate = -1266.32709862 Ry estimated scf accuracy < 0.00000041 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-10, avg # of iterations = 3.3 total cpu time spent up to now is 63.1 secs total energy = -1266.32709858 Ry Harris-Foulkes estimate = -1266.32709860 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-11, avg # of iterations = 2.6 total cpu time spent up to now is 69.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8851 PWs) bands (ev): -65.4793 -65.4793 -65.4779 -65.4779 -65.4765 -65.4765 -65.4750 -65.4750 -32.4266 -32.4266 -32.4223 -32.4223 -32.4155 -32.4155 -32.4105 -32.4105 -32.1443 -32.1443 -32.1423 -32.1423 -32.1358 -32.1358 -32.1299 -32.1299 -32.1273 -32.1273 -32.1253 -32.1253 -32.1229 -32.1229 -32.1173 -32.1173 -0.4204 -0.4204 1.2448 1.2448 2.5299 2.5299 5.2594 5.2594 5.2633 5.2633 5.3651 5.3651 5.4687 5.4687 5.4955 5.4955 5.4972 5.4972 5.5044 5.5044 5.9489 5.9489 5.9538 5.9538 6.0744 6.0744 6.1604 6.1604 6.2106 6.2106 6.2964 6.2964 6.3436 6.3436 6.3672 6.3672 6.3996 6.3996 6.9299 6.9299 6.9557 6.9557 7.3882 7.3882 7.4055 7.4055 7.4185 7.4185 7.4274 7.4274 7.4275 7.4275 7.4383 7.4383 7.5181 7.5181 7.5704 7.5704 7.5749 7.5749 7.5877 7.5877 7.5967 7.5967 8.2540 8.2540 8.2599 8.2599 8.8040 8.8040 8.8559 8.8559 9.0037 9.0037 9.0231 9.0231 9.1545 9.1545 9.1777 9.1777 9.3627 9.3627 9.3845 9.3845 11.5941 11.5941 11.8363 11.8363 11.9072 11.9072 11.9240 11.9240 12.1881 12.1881 12.1893 12.1893 12.6279 12.6279 12.6484 12.6484 12.7028 12.7028 14.0813 14.0813 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 1.0000 1.0000 1.0000 1.0000 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 0.2119 ( 8838 PWs) bands (ev): -65.4790 -65.4790 -65.4784 -65.4784 -65.4759 -65.4759 -65.4753 -65.4753 -32.4259 -32.4259 -32.4238 -32.4238 -32.4138 -32.4138 -32.4114 -32.4114 -32.1439 -32.1439 -32.1429 -32.1429 -32.1348 -32.1348 -32.1320 -32.1320 -32.1268 -32.1268 -32.1258 -32.1258 -32.1209 -32.1209 -32.1183 -32.1183 -0.1706 -0.1706 0.5359 0.5359 3.4706 3.4706 4.6045 4.6045 5.2659 5.2659 5.3154 5.3154 5.5620 5.5620 5.5747 5.5747 5.7148 5.7148 5.7354 5.7354 5.7841 5.7841 5.8197 5.8197 6.1185 6.1185 6.1623 6.1623 6.1703 6.1703 6.2096 6.2096 6.5744 6.5744 6.5837 6.5837 6.6115 6.6115 6.8993 6.8993 6.9004 6.9004 7.3951 7.3951 7.3993 7.3993 7.4108 7.4108 7.4227 7.4227 7.4256 7.4256 7.4345 7.4345 7.5683 7.5683 7.5749 7.5749 7.5810 7.5810 7.5908 7.5908 7.6907 7.6907 7.7216 7.7216 8.2507 8.2507 8.2601 8.2601 8.3358 8.3358 8.6476 8.6476 8.6545 8.6545 8.9117 8.9117 8.9263 8.9263 10.1832 10.1832 10.1860 10.1860 11.0347 11.0347 11.0390 11.0390 12.1795 12.1795 12.6657 12.6657 12.9878 12.9878 12.9945 12.9945 13.1482 13.1482 13.2284 13.2284 13.2462 13.2462 14.2461 14.2461 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8824 PWs) bands (ev): -65.4790 -65.4790 -65.4776 -65.4776 -65.4767 -65.4767 -65.4753 -65.4753 -32.4258 -32.4258 -32.4213 -32.4213 -32.4165 -32.4165 -32.4115 -32.4115 -32.1433 -32.1433 -32.1415 -32.1415 -32.1362 -32.1362 -32.1298 -32.1298 -32.1294 -32.1294 -32.1262 -32.1262 -32.1212 -32.1212 -32.1174 -32.1174 -0.1930 -0.1930 1.3810 1.3810 2.8055 2.8055 4.4780 4.4780 5.3134 5.3134 5.3611 5.3611 5.4324 5.4324 5.4360 5.4360 5.5662 5.5662 5.7814 5.7814 5.9477 5.9477 6.0387 6.0387 6.0825 6.0825 6.0981 6.0981 6.2754 6.2754 6.2925 6.2925 6.3750 6.3750 6.4153 6.4153 6.4436 6.4436 6.8281 6.8281 6.9688 6.9688 7.1035 7.1035 7.1652 7.1652 7.2636 7.2636 7.2993 7.2993 7.3460 7.3460 7.3588 7.3588 7.4040 7.4040 7.4360 7.4360 7.4753 7.4753 7.5181 7.5181 7.5543 7.5543 7.8625 7.8625 7.9258 7.9258 7.9545 7.9545 8.3360 8.3360 8.7728 8.7728 8.8989 8.8989 8.9272 8.9272 9.3847 9.3847 9.6991 9.6991 10.3750 10.3750 11.2467 11.2467 11.5771 11.5771 11.6338 11.6338 12.3933 12.3933 12.8745 12.8745 12.9393 12.9393 13.7550 13.7550 13.9966 13.9966 14.2494 14.2494 15.3200 15.3200 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0145 0.0145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2119 ( 8837 PWs) bands (ev): -65.4788 -65.4788 -65.4782 -65.4782 -65.4761 -65.4761 -65.4755 -65.4755 -32.4250 -32.4250 -32.4230 -32.4230 -32.4147 -32.4147 -32.4124 -32.4124 -32.1429 -32.1429 -32.1421 -32.1421 -32.1351 -32.1351 -32.1324 -32.1324 -32.1278 -32.1278 -32.1266 -32.1266 -32.1201 -32.1201 -32.1182 -32.1182 0.0505 0.0505 0.7317 0.7317 3.6416 3.6416 4.4545 4.4545 5.0100 5.0100 5.1314 5.1314 5.5359 5.5359 5.5806 5.5806 5.6779 5.6779 5.8026 5.8026 5.8676 5.8676 5.8745 5.8745 6.1102 6.1102 6.1703 6.1703 6.2208 6.2208 6.2838 6.2838 6.4855 6.4855 6.5839 6.5839 6.6113 6.6113 6.8087 6.8087 6.9013 6.9013 7.0253 7.0253 7.1727 7.1727 7.2415 7.2415 7.2992 7.2992 7.3262 7.3262 7.3757 7.3757 7.4181 7.4181 7.4378 7.4378 7.4814 7.4814 7.5077 7.5077 7.5606 7.5606 7.6363 7.6363 7.8498 7.8498 7.8881 7.8881 8.1553 8.1553 8.4080 8.4080 8.7905 8.7905 8.8969 8.8969 9.0727 9.0727 9.9785 9.9785 10.9901 10.9901 11.1436 11.1436 11.5718 11.5718 12.2892 12.2892 12.4808 12.4808 12.8093 12.8093 13.5777 13.5777 13.7746 13.7746 13.8894 13.8894 13.9605 13.9605 14.7449 14.7449 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 8818 PWs) bands (ev): -65.4785 -65.4785 -65.4772 -65.4772 -65.4771 -65.4771 -65.4758 -65.4758 -32.4237 -32.4237 -32.4191 -32.4191 -32.4187 -32.4187 -32.4139 -32.4139 -32.1414 -32.1414 -32.1396 -32.1396 -32.1366 -32.1366 -32.1330 -32.1330 -32.1302 -32.1302 -32.1267 -32.1267 -32.1199 -32.1199 -32.1175 -32.1175 0.3058 0.3058 1.6412 1.6412 3.2668 3.2668 3.5505 3.5505 4.9815 4.9815 5.2856 5.2856 5.4394 5.4394 5.4941 5.4941 5.8166 5.8166 5.9066 5.9066 5.9501 5.9501 6.0932 6.0932 6.1380 6.1380 6.3182 6.3182 6.3835 6.3835 6.3980 6.3980 6.4871 6.4871 6.5281 6.5281 6.6233 6.6233 6.6707 6.6707 6.7381 6.7381 6.7708 6.7708 6.8884 6.8884 6.9237 6.9237 6.9420 6.9420 6.9953 6.9953 7.0428 7.0428 7.0916 7.0916 7.1273 7.1273 7.2066 7.2066 7.3614 7.3614 7.4421 7.4421 7.4470 7.4470 7.5769 7.5769 7.6027 7.6027 7.7067 7.7067 8.3051 8.3051 8.7823 8.7823 8.9159 8.9159 9.6760 9.6760 10.2968 10.2968 10.6522 10.6522 11.0007 11.0007 12.1501 12.1501 12.9055 12.9055 13.1355 13.1355 13.8122 13.8122 14.7121 14.7121 15.0076 15.0076 15.1910 15.1910 15.9609 15.9609 16.0498 16.0498 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8212 0.8212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2119 ( 8815 PWs) bands (ev): -65.4783 -65.4783 -65.4778 -65.4778 -65.4765 -65.4765 -65.4760 -65.4760 -32.4231 -32.4231 -32.4213 -32.4213 -32.4164 -32.4164 -32.4146 -32.4146 -32.1411 -32.1411 -32.1403 -32.1403 -32.1356 -32.1356 -32.1337 -32.1337 -32.1293 -32.1293 -32.1276 -32.1276 -32.1191 -32.1191 -32.1180 -32.1180 0.5296 0.5296 1.1345 1.1345 3.5529 3.5529 4.0076 4.0076 4.4424 4.4424 5.0591 5.0591 5.4586 5.4586 5.7692 5.7692 5.8182 5.8182 5.8538 5.8538 5.9812 5.9812 6.0365 6.0365 6.2014 6.2014 6.3378 6.3378 6.3745 6.3745 6.4433 6.4433 6.5128 6.5128 6.5561 6.5561 6.6357 6.6357 6.7127 6.7127 6.7438 6.7438 6.7657 6.7657 6.8073 6.8073 6.8976 6.8976 6.9370 6.9370 6.9803 6.9803 7.0436 7.0436 7.0878 7.0878 7.1227 7.1227 7.1636 7.1636 7.4366 7.4366 7.4419 7.4419 7.5860 7.5860 7.5969 7.5969 7.6808 7.6808 8.0667 8.0667 8.6189 8.6189 8.8169 8.8169 8.8634 8.8634 8.8880 8.8880 9.3023 9.3023 10.6599 10.6599 11.3941 11.3941 12.4275 12.4275 12.8454 12.8454 13.8493 13.8493 14.1042 14.1042 14.2269 14.2269 14.4485 14.4485 14.5175 14.5175 15.1229 15.1229 16.2996 16.2996 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 8833 PWs) bands (ev): -65.4786 -65.4786 -65.4772 -65.4772 -65.4771 -65.4771 -65.4757 -65.4757 -32.4242 -32.4242 -32.4197 -32.4197 -32.4181 -32.4181 -32.4133 -32.4133 -32.1418 -32.1418 -32.1402 -32.1402 -32.1362 -32.1362 -32.1321 -32.1321 -32.1304 -32.1304 -32.1265 -32.1265 -32.1202 -32.1202 -32.1174 -32.1174 0.1843 0.1843 1.5847 1.5847 3.2895 3.2895 3.7731 3.7731 4.7740 4.7740 5.1496 5.1496 5.4289 5.4289 5.6570 5.6570 5.7318 5.7318 5.7903 5.7903 6.0292 6.0292 6.0518 6.0518 6.1686 6.1686 6.2598 6.2598 6.3546 6.3546 6.4120 6.4120 6.4348 6.4348 6.5242 6.5242 6.5667 6.5667 6.7334 6.7334 6.7760 6.7760 6.8395 6.8395 6.9438 6.9438 6.9680 6.9680 7.0520 7.0520 7.1278 7.1278 7.1670 7.1670 7.2189 7.2189 7.2387 7.2387 7.3179 7.3179 7.3765 7.3765 7.3846 7.3846 7.4867 7.4867 7.6951 7.6951 7.8110 7.8110 8.0209 8.0209 8.1269 8.1269 8.3673 8.3673 8.6587 8.6587 10.1698 10.1698 10.1989 10.1989 10.3184 10.3184 12.0704 12.0704 12.3121 12.3121 12.6120 12.6120 12.6789 12.6789 13.2374 13.2374 13.6618 13.6618 14.5056 14.5056 14.9671 14.9671 15.3361 15.3361 15.3635 15.3635 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.4839 0.4839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2119 ( 8817 PWs) bands (ev): -65.4784 -65.4784 -65.4779 -65.4779 -65.4764 -65.4764 -65.4759 -65.4759 -32.4235 -32.4235 -32.4216 -32.4216 -32.4160 -32.4160 -32.4140 -32.4140 -32.1418 -32.1418 -32.1404 -32.1404 -32.1353 -32.1353 -32.1333 -32.1333 -32.1299 -32.1299 -32.1267 -32.1267 -32.1197 -32.1197 -32.1177 -32.1177 0.4141 0.4141 1.0415 1.0415 3.9102 3.9102 3.9465 3.9465 4.7653 4.7653 4.9728 4.9728 5.0845 5.0845 5.4059 5.4059 5.8563 5.8563 5.9326 5.9326 5.9789 5.9789 6.0837 6.0837 6.1719 6.1719 6.2167 6.2167 6.3845 6.3845 6.4223 6.4223 6.4825 6.4825 6.5149 6.5149 6.6226 6.6226 6.7654 6.7654 6.7965 6.7965 6.8373 6.8373 6.8925 6.8925 6.9012 6.9012 7.0406 7.0406 7.0829 7.0829 7.1588 7.1588 7.2085 7.2085 7.2362 7.2362 7.3022 7.3022 7.3789 7.3789 7.3849 7.3849 7.6453 7.6453 7.7118 7.7118 7.7748 7.7748 7.9246 7.9246 8.0113 8.0113 8.7349 8.7349 9.1399 9.1399 9.5478 9.5478 10.2180 10.2180 10.4190 10.4190 11.3831 11.3831 11.6636 11.6636 12.2244 12.2244 12.8910 12.8910 14.0568 14.0568 14.3650 14.3650 14.5030 14.5030 14.7989 14.7989 14.8638 14.8638 15.7835 15.7835 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8780 PWs) bands (ev): -65.4781 -65.4781 -65.4775 -65.4775 -65.4767 -65.4767 -65.4761 -65.4761 -32.4224 -32.4224 -32.4201 -32.4201 -32.4177 -32.4177 -32.4153 -32.4153 -32.1412 -32.1412 -32.1385 -32.1385 -32.1354 -32.1354 -32.1344 -32.1343 -32.1317 -32.1317 -32.1263 -32.1263 -32.1199 -32.1199 -32.1173 -32.1173 0.4996 0.4996 1.7295 1.7295 3.3149 3.3149 3.7962 3.7962 4.2918 4.2918 5.0361 5.0361 5.5373 5.5373 5.5388 5.5388 5.5683 5.5683 6.0989 6.0989 6.1098 6.1098 6.2408 6.2408 6.2710 6.2710 6.2982 6.2982 6.3748 6.3748 6.4059 6.4059 6.4856 6.4856 6.5269 6.5269 6.6023 6.6023 6.6697 6.6697 6.7086 6.7086 6.7130 6.7130 6.7961 6.7961 6.8221 6.8221 6.8677 6.8677 6.9412 6.9412 6.9899 6.9899 7.1119 7.1119 7.1179 7.1179 7.1346 7.1346 7.3043 7.3043 7.3218 7.3218 7.4623 7.4623 7.5215 7.5215 7.5616 7.5616 7.7697 7.7697 7.9542 7.9542 8.2148 8.2148 8.4006 8.4006 10.1394 10.1394 10.8073 10.8073 11.8519 11.8519 11.9274 11.9274 12.5976 12.5976 12.7737 12.7737 12.9481 12.9481 13.8924 13.8924 13.9110 13.9110 14.6160 14.6160 15.0623 15.0623 15.0873 15.0873 15.3077 15.3077 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2119 ( 8791 PWs) bands (ev): -65.4780 -65.4780 -65.4778 -65.4778 -65.4765 -65.4765 -65.4762 -65.4762 -32.4220 -32.4220 -32.4209 -32.4209 -32.4168 -32.4168 -32.4157 -32.4157 -32.1414 -32.1414 -32.1385 -32.1385 -32.1352 -32.1352 -32.1342 -32.1342 -32.1317 -32.1317 -32.1267 -32.1267 -32.1198 -32.1198 -32.1173 -32.1173 0.7131 0.7131 1.2801 1.2801 3.5653 3.5653 4.1944 4.1944 4.3658 4.3658 4.6200 4.6200 5.1480 5.1480 5.1993 5.1993 5.9393 5.9393 6.0835 6.0835 6.1907 6.1907 6.2160 6.2160 6.3025 6.3025 6.3399 6.3399 6.3615 6.3615 6.4463 6.4463 6.4869 6.4869 6.5100 6.5100 6.5929 6.5929 6.6289 6.6289 6.6657 6.6657 6.7034 6.7034 6.7490 6.7490 6.7886 6.7886 6.9352 6.9352 6.9981 6.9981 7.0622 7.0622 7.1006 7.1006 7.1197 7.1197 7.1363 7.1363 7.3257 7.3257 7.3374 7.3374 7.5157 7.5157 7.5348 7.5348 7.8113 7.8113 7.9068 7.9068 7.9598 7.9598 8.5804 8.5804 9.3073 9.3073 9.3626 9.3626 10.1770 10.1770 10.3489 10.3489 11.7559 11.7559 12.0889 12.0889 13.1144 13.1144 13.3798 13.3798 13.8455 13.8455 13.8773 13.8773 14.5637 14.5637 15.0126 15.0126 16.1750 16.1750 16.4242 16.4242 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0905 0.0905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.3175 ev ! total energy = -1266.32709859 Ry Harris-Foulkes estimate = -1266.32709860 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -623.81649183 Ry hartree contribution = 409.84492767 Ry xc contribution = -350.50156392 Ry ewald contribution = -701.85367151 Ry smearing contrib. (-TS) = -0.00029901 Ry convergence has been achieved in 9 iterations Writing output data file Mg2SiCu3.save init_run : 2.45s CPU 2.58s WALL ( 1 calls) electrons : 61.72s CPU 64.58s WALL ( 1 calls) Called by init_run: wfcinit : 1.91s CPU 1.95s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 51.96s CPU 53.33s WALL ( 10 calls) sum_band : 8.05s CPU 8.74s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.06s CPU 0.07s WALL ( 10 calls) newd : 1.68s CPU 2.35s WALL ( 10 calls) mix_rho : 0.06s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.17s WALL ( 210 calls) cegterg : 49.17s CPU 50.39s WALL ( 100 calls) Called by sum_band: sum_band:bec : 1.03s CPU 1.02s WALL ( 100 calls) addusdens : 0.88s CPU 1.50s WALL ( 10 calls) Called by *egterg: h_psi : 30.32s CPU 30.64s WALL ( 409 calls) s_psi : 3.85s CPU 3.86s WALL ( 409 calls) g_psi : 0.06s CPU 0.07s WALL ( 299 calls) cdiaghg : 10.49s CPU 10.69s WALL ( 389 calls) cegterg:over : 2.30s CPU 2.30s WALL ( 299 calls) cegterg:upda : 1.74s CPU 1.76s WALL ( 299 calls) cegterg:last : 0.75s CPU 0.76s WALL ( 100 calls) cdiaghg:chol : 0.58s CPU 0.67s WALL ( 389 calls) cdiaghg:inve : 0.53s CPU 0.50s WALL ( 389 calls) cdiaghg:para : 0.94s CPU 0.93s WALL ( 778 calls) Called by h_psi: h_psi:vloc : 23.72s CPU 23.95s WALL ( 409 calls) h_psi:vnl : 6.52s CPU 6.60s WALL ( 409 calls) add_vuspsi : 3.48s CPU 3.50s WALL ( 409 calls) General routines calbec : 4.18s CPU 4.25s WALL ( 509 calls) fft : 0.17s CPU 0.19s WALL ( 304 calls) ffts : 0.04s CPU 0.03s WALL ( 80 calls) fftw : 26.38s CPU 26.59s WALL ( 171540 calls) interpolate : 0.06s CPU 0.07s WALL ( 80 calls) Parallel routines fft_scatter : 8.92s CPU 9.03s WALL ( 171924 calls) PWSCF : 1m 8.11s CPU 1m12.79s WALL This run was terminated on: 17:41:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=