Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:18:30 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 101 62 16 16077 7680 1074 Max 102 63 17 16094 7706 1093 Sum 3643 2233 595 578933 276823 38935 bravais-lattice index = 14 lattice parameter (alat) = 11.7050 a.u. unit-cell volume = 4519.6870 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 170.00 number of Kohn-Sham states= 204 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)= 11.704963 celldm(2)= 1.000000 celldm(3)= 3.254375 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 3.254375 ) 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 0.307279 ) 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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) Al 3.00 26.98150 Al( 1.00) Sr 10.00 87.62000 Sr( 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 ) ( -1.6271876 ) 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 ) ( 1.6271876 ) 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 ) ( -1.6271876 ) 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 ) ( -1.6271876 ) 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 ) ( 1.6271876 ) 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 ) ( 1.6271876 ) 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 ) ( 1.6271876 ) 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 ) ( -1.6271876 ) 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 ) ( 1.6271876 ) 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 ) ( 1.6271876 ) 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 ) ( -1.6271876 ) 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 ) ( -1.6271876 ) 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= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1024262), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.1024262), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.1024262), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.1024262), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 Dense grid: 578933 G-vectors FFT dimensions: ( 75, 75, 240) Smooth grid: 276823 G-vectors FFT dimensions: ( 60, 60, 192) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.04 Mb ( 1940, 204) NL pseudopotentials 10.30 Mb ( 970, 696) Each V/rho on FFT grid 0.60 Mb ( 39375) Each G-vector array 0.12 Mb ( 16094) G-vector shells 0.06 Mb ( 7579) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 24.16 Mb ( 1940, 816) Each subspace H/S matrix 0.64 Mb ( 204, 204) Each matrix 4.33 Mb ( 696, 2, 204) Arrays for rho mixing 4.81 Mb ( 39375, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 169.91103, renormalised to 170.00000 Starting wfc are 268 randomized atomic wfcs total cpu time spent up to now is 14.5 secs per-process dynamical memory: 4.5 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.32E-04, avg # of iterations = 5.9 total cpu time spent up to now is 76.2 secs total energy = -1372.17100049 Ry Harris-Foulkes estimate = -1372.71540442 Ry estimated scf accuracy < 0.71887590 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-04, avg # of iterations = 6.1 total cpu time spent up to now is 116.2 secs total energy = -1370.65976050 Ry Harris-Foulkes estimate = -1374.71619097 Ry estimated scf accuracy < 22.49075904 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-04, avg # of iterations = 4.8 total cpu time spent up to now is 152.4 secs total energy = -1372.63280472 Ry Harris-Foulkes estimate = -1372.65701582 Ry estimated scf accuracy < 0.08444605 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-05, avg # of iterations = 3.2 total cpu time spent up to now is 178.8 secs total energy = -1372.64320758 Ry Harris-Foulkes estimate = -1372.64801148 Ry estimated scf accuracy < 0.01535014 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.03E-06, avg # of iterations = 4.6 total cpu time spent up to now is 206.9 secs total energy = -1372.64566253 Ry Harris-Foulkes estimate = -1372.64619051 Ry estimated scf accuracy < 0.00115401 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-07, avg # of iterations = 5.9 total cpu time spent up to now is 236.3 secs total energy = -1372.64592979 Ry Harris-Foulkes estimate = -1372.64595318 Ry estimated scf accuracy < 0.00010714 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-08, avg # of iterations = 3.2 total cpu time spent up to now is 262.1 secs total energy = -1372.64594551 Ry Harris-Foulkes estimate = -1372.64594665 Ry estimated scf accuracy < 0.00000721 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-09, avg # of iterations = 4.0 total cpu time spent up to now is 294.3 secs total energy = -1372.64594764 Ry Harris-Foulkes estimate = -1372.64594790 Ry estimated scf accuracy < 0.00000080 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-10, avg # of iterations = 3.0 total cpu time spent up to now is 321.5 secs total energy = -1372.64594777 Ry Harris-Foulkes estimate = -1372.64594779 Ry estimated scf accuracy < 0.00000010 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-11, avg # of iterations = 3.2 total cpu time spent up to now is 347.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 34671 PWs) bands (ev): -69.5228 -69.5228 -69.5228 -69.5228 -69.5206 -69.5206 -69.5206 -69.5206 -69.5206 -69.5206 -69.5206 -69.5206 -36.4646 -36.4646 -36.4646 -36.4646 -36.4641 -36.4641 -36.4641 -36.4641 -36.4548 -36.4548 -36.4548 -36.4548 -36.1855 -36.1855 -36.1855 -36.1855 -36.1796 -36.1796 -36.1796 -36.1796 -36.1739 -36.1739 -36.1739 -36.1739 -36.1699 -36.1699 -36.1699 -36.1699 -36.1662 -36.1662 -36.1662 -36.1662 -36.1624 -36.1624 -36.1624 -36.1624 -29.4537 -29.4537 -29.4510 -29.4510 -29.4473 -29.4473 -29.4435 -29.4435 -29.4140 -29.4140 -29.4112 -29.4112 -29.4034 -29.4034 -29.4016 -29.4016 -12.3346 -12.3346 -12.3235 -12.3235 -12.3215 -12.3215 -12.3051 -12.3051 -12.2281 -12.2281 -12.2088 -12.2088 -12.1942 -12.1942 -12.1801 -12.1801 -11.2353 -11.2353 -11.2250 -11.2250 -11.2244 -11.2244 -11.2129 -11.2129 -11.2071 -11.2071 -11.1829 -11.1829 -11.1792 -11.1792 -11.1401 -11.1401 -11.0947 -11.0947 -11.0656 -11.0656 -11.0443 -11.0443 -11.0299 -11.0299 -11.0292 -11.0292 -11.0209 -11.0209 -11.0131 -11.0131 -11.0059 -11.0059 -1.2029 -1.2029 -1.1382 -1.1382 0.1859 0.1859 0.8726 0.8726 0.8856 0.8856 2.1181 2.1181 2.5744 2.5744 2.9478 2.9478 3.1315 3.1315 3.1381 3.1381 3.1506 3.1506 3.1570 3.1570 3.5671 3.5671 4.5462 4.5462 4.6371 4.6371 4.6509 4.6509 4.8902 4.8902 4.8914 4.8914 4.9175 4.9175 4.9240 4.9240 4.9781 4.9781 5.0390 5.0390 5.0603 5.0603 5.1073 5.1073 5.2607 5.2607 5.2607 5.2607 5.2774 5.2774 5.7142 5.7142 6.0197 6.0197 6.0505 6.0505 6.0598 6.0598 6.0851 6.0851 6.3133 6.3133 6.3334 6.3334 6.3948 6.3948 6.4135 6.4135 6.9344 6.9344 7.0734 7.0734 7.1725 7.1725 7.2058 7.2058 7.2281 7.2281 7.5734 7.5734 7.9662 7.9662 8.1195 8.1195 8.5585 8.5585 8.6083 8.6083 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9425 0.9425 0.7889 0.7889 0.0392 0.0392 0.0102 0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1024 ( 34629 PWs) bands (ev): -69.5228 -69.5228 -69.5228 -69.5228 -69.5206 -69.5206 -69.5206 -69.5206 -69.5206 -69.5206 -69.5206 -69.5206 -36.4646 -36.4646 -36.4646 -36.4646 -36.4641 -36.4641 -36.4641 -36.4641 -36.4548 -36.4548 -36.4548 -36.4548 -36.1855 -36.1855 -36.1855 -36.1855 -36.1796 -36.1796 -36.1796 -36.1796 -36.1739 -36.1739 -36.1739 -36.1739 -36.1699 -36.1699 -36.1699 -36.1699 -36.1662 -36.1662 -36.1662 -36.1662 -36.1624 -36.1624 -36.1624 -36.1624 -29.4532 -29.4532 -29.4520 -29.4520 -29.4460 -29.4460 -29.4442 -29.4442 -29.4133 -29.4133 -29.4119 -29.4119 -29.4028 -29.4028 -29.4020 -29.4020 -12.3331 -12.3331 -12.3290 -12.3290 -12.3148 -12.3148 -12.3080 -12.3080 -12.2243 -12.2243 -12.2153 -12.2153 -12.1888 -12.1888 -12.1825 -12.1825 -11.2339 -11.2339 -11.2301 -11.2301 -11.2189 -11.2189 -11.2145 -11.2145 -11.2040 -11.2040 -11.1949 -11.1949 -11.1644 -11.1644 -11.1483 -11.1483 -11.0872 -11.0872 -11.0736 -11.0736 -11.0390 -11.0390 -11.0324 -11.0324 -11.0277 -11.0277 -11.0238 -11.0238 -11.0104 -11.0104 -11.0072 -11.0072 -1.1880 -1.1880 -1.1557 -1.1557 0.2752 0.2752 0.5202 0.5202 1.3165 1.3165 1.7913 1.7913 2.7815 2.7815 2.9187 2.9187 3.1361 3.1361 3.1427 3.1427 3.1457 3.1457 3.1522 3.1522 3.7243 3.7243 4.1605 4.1605 4.6930 4.6930 4.7076 4.7076 4.8377 4.8377 4.8593 4.8593 4.8961 4.8961 4.9204 4.9204 4.9235 4.9235 4.9438 4.9438 5.1036 5.1036 5.1081 5.1081 5.4688 5.4688 5.4984 5.4984 5.5074 5.5074 5.6923 5.6923 5.8508 5.8508 5.8663 5.8663 6.0729 6.0729 6.1001 6.1001 6.1158 6.1158 6.1450 6.1450 6.7384 6.7384 6.7630 6.7630 6.8590 6.8590 6.8945 6.8945 7.0473 7.0473 7.0797 7.0797 7.2794 7.2794 7.6952 7.6952 7.9348 7.9348 8.3052 8.3052 8.4656 8.4656 8.6057 8.6057 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000 0.2887-0.0000 ( 34647 PWs) bands (ev): -69.5225 -69.5225 -69.5225 -69.5225 -69.5209 -69.5209 -69.5209 -69.5209 -69.5206 -69.5206 -69.5206 -69.5206 -36.4643 -36.4643 -36.4643 -36.4643 -36.4630 -36.4630 -36.4630 -36.4630 -36.4559 -36.4559 -36.4559 -36.4559 -36.1838 -36.1838 -36.1838 -36.1838 -36.1783 -36.1783 -36.1783 -36.1783 -36.1736 -36.1736 -36.1736 -36.1736 -36.1706 -36.1706 -36.1706 -36.1706 -36.1672 -36.1672 -36.1672 -36.1672 -36.1643 -36.1643 -36.1643 -36.1643 -29.4500 -29.4500 -29.4480 -29.4480 -29.4431 -29.4431 -29.4400 -29.4400 -29.4177 -29.4177 -29.4153 -29.4153 -29.4063 -29.4063 -29.4051 -29.4051 -12.3234 -12.3234 -12.3133 -12.3133 -12.3098 -12.3098 -12.2932 -12.2932 -12.2434 -12.2434 -12.2256 -12.2256 -12.2098 -12.2098 -12.1986 -12.1986 -11.2334 -11.2334 -11.2270 -11.2270 -11.2241 -11.2241 -11.2086 -11.2086 -11.2025 -11.2025 -11.1767 -11.1767 -11.1657 -11.1657 -11.1250 -11.1250 -11.1102 -11.1102 -11.0732 -11.0732 -11.0559 -11.0559 -11.0360 -11.0360 -11.0266 -11.0266 -11.0174 -11.0174 -11.0141 -11.0141 -11.0070 -11.0070 -0.9268 -0.9268 -0.8740 -0.8740 0.4674 0.4674 1.0548 1.0548 1.0934 1.0934 1.4526 1.4526 1.5907 1.5907 2.5593 2.5593 2.6682 2.6682 2.9618 2.9618 2.9686 2.9686 3.4860 3.4860 3.6658 3.6658 4.1426 4.1426 4.1686 4.1686 4.2432 4.2432 4.6174 4.6174 4.7480 4.7480 4.7647 4.7647 4.8074 4.8074 5.1079 5.1079 5.1871 5.1871 5.2962 5.2962 5.4306 5.4306 5.4922 5.4922 5.6299 5.6299 5.6964 5.6964 5.7449 5.7449 5.8238 5.8238 6.3340 6.3340 6.4869 6.4869 6.5499 6.5499 6.5947 6.5947 6.7265 6.7265 6.8930 6.8930 6.9967 6.9967 7.0631 7.0631 7.2818 7.2818 7.2902 7.2902 7.6084 7.6084 7.9278 7.9278 7.9639 7.9639 8.0239 8.0239 8.3271 8.3271 8.4134 8.4134 8.5211 8.5211 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7808 0.7808 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.1024 ( 34566 PWs) bands (ev): -69.5225 -69.5225 -69.5225 -69.5225 -69.5209 -69.5209 -69.5209 -69.5209 -69.5206 -69.5206 -69.5206 -69.5206 -36.4643 -36.4643 -36.4643 -36.4643 -36.4630 -36.4630 -36.4630 -36.4630 -36.4559 -36.4559 -36.4559 -36.4559 -36.1838 -36.1838 -36.1838 -36.1838 -36.1783 -36.1783 -36.1783 -36.1783 -36.1736 -36.1736 -36.1736 -36.1736 -36.1706 -36.1706 -36.1706 -36.1706 -36.1672 -36.1672 -36.1672 -36.1672 -36.1643 -36.1643 -36.1643 -36.1643 -29.4496 -29.4496 -29.4487 -29.4487 -29.4422 -29.4422 -29.4407 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6.8770 6.9870 6.9870 7.0601 7.0601 7.2016 7.2016 7.5180 7.5180 7.5833 7.5833 7.7805 7.7805 7.8957 7.8957 8.1779 8.1779 8.2669 8.2669 8.5255 8.5255 8.5548 8.5548 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 34582 PWs) bands (ev): -69.5221 -69.5221 -69.5221 -69.5221 -69.5213 -69.5213 -69.5213 -69.5213 -69.5206 -69.5206 -69.5206 -69.5206 -36.4642 -36.4642 -36.4642 -36.4642 -36.4609 -36.4609 -36.4609 -36.4609 -36.4578 -36.4578 -36.4578 -36.4578 -36.1819 -36.1819 -36.1819 -36.1819 -36.1755 -36.1755 -36.1755 -36.1755 -36.1730 -36.1730 -36.1730 -36.1730 -36.1714 -36.1714 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5.6030 5.6364 5.6364 5.8141 5.8141 5.8411 5.8411 6.0027 6.0027 6.7092 6.7092 6.7144 6.7144 6.9109 6.9109 7.0702 7.0702 7.0888 7.0888 7.3721 7.3721 7.3834 7.3834 7.4784 7.4784 7.5003 7.5003 7.6523 7.6523 7.6914 7.6914 7.7476 7.7476 7.8325 7.8325 7.8437 7.8437 7.9802 7.9802 8.0625 8.0625 8.1006 8.1006 8.1391 8.1391 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1024 ( 34616 PWs) bands (ev): -69.5221 -69.5221 -69.5221 -69.5221 -69.5214 -69.5214 -69.5213 -69.5213 -69.5206 -69.5206 -69.5206 -69.5206 -36.4642 -36.4642 -36.4642 -36.4642 -36.4609 -36.4609 -36.4609 -36.4609 -36.4579 -36.4579 -36.4579 -36.4579 -36.1819 -36.1819 -36.1819 -36.1819 -36.1755 -36.1755 -36.1755 -36.1755 -36.1730 -36.1730 -36.1730 -36.1730 -36.1714 -36.1714 -36.1713 -36.1713 -36.1706 -36.1706 -36.1706 -36.1706 -36.1657 -36.1657 -36.1657 -36.1657 -29.4450 -29.4450 -29.4447 -29.4447 -29.4366 -29.4366 -29.4359 -29.4359 -29.4223 -29.4223 -29.4218 -29.4218 -29.4097 -29.4097 -29.4096 -29.4096 -12.3040 -12.3040 -12.3012 -12.3012 -12.2864 -12.2864 -12.2791 -12.2791 -12.2606 -12.2606 -12.2537 -12.2537 -12.2279 -12.2279 -12.2256 -12.2256 -11.2356 -11.2356 -11.2352 -11.2352 -11.2166 -11.2166 -11.2091 -11.2091 -11.1832 -11.1832 -11.1689 -11.1689 -11.1436 -11.1436 -11.1381 -11.1381 -11.0986 -11.0986 -11.0963 -11.0963 -11.0621 -11.0621 -11.0501 -11.0501 -11.0268 -11.0268 -11.0190 -11.0190 -11.0078 -11.0078 -11.0053 -11.0053 -0.4558 -0.4558 -0.4519 -0.4519 0.6573 0.6573 0.6619 0.6619 0.9942 0.9942 1.0835 1.0835 1.8029 1.8029 1.9350 1.9350 2.8260 2.8260 2.8279 2.8279 2.8389 2.8389 2.8427 2.8427 3.3961 3.3961 3.5398 3.5398 3.9878 3.9878 4.1804 4.1804 4.4786 4.4786 4.5857 4.5857 4.6207 4.6207 4.7448 4.7448 5.0297 5.0297 5.0850 5.0850 5.4168 5.4168 5.5431 5.5431 5.6206 5.6206 5.7099 5.7099 6.2719 6.2719 6.2772 6.2772 6.4817 6.4817 6.5830 6.5830 6.7742 6.7742 7.0160 7.0160 7.1076 7.1076 7.1932 7.1932 7.4255 7.4255 7.5257 7.5257 7.6365 7.6365 7.7091 7.7091 7.7811 7.7811 7.7972 7.7972 7.8351 7.8351 7.8957 7.8957 7.9977 7.9978 8.0056 8.0056 8.2106 8.2106 8.2206 8.2206 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.9957 0.9957 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330-0.0000 ( 34556 PWs) bands (ev): -69.5221 -69.5221 -69.5221 -69.5221 -69.5213 -69.5213 -69.5213 -69.5213 -69.5206 -69.5206 -69.5206 -69.5206 -36.4642 -36.4642 -36.4642 -36.4642 -36.4610 -36.4610 -36.4609 -36.4609 -36.4578 -36.4578 -36.4578 -36.4578 -36.1816 -36.1816 -36.1816 -36.1816 -36.1767 -36.1767 -36.1767 -36.1767 -36.1724 -36.1724 -36.1724 -36.1724 -36.1719 -36.1719 -36.1719 -36.1719 -36.1690 -36.1690 -36.1690 -36.1690 -36.1664 -36.1664 -36.1664 -36.1664 -29.4451 -29.4451 -29.4445 -29.4445 -29.4369 -29.4369 -29.4356 -29.4356 -29.4225 -29.4225 -29.4215 -29.4215 -29.4098 -29.4098 -29.4095 -29.4095 -12.3050 -12.3050 -12.2993 -12.2993 -12.2903 -12.2903 -12.2749 -12.2749 -12.2646 -12.2646 -12.2504 -12.2504 -12.2301 -12.2301 -12.2236 -12.2236 -11.2531 -11.2531 -11.2247 -11.2247 -11.2216 -11.2216 -11.2026 -11.2026 -11.1863 -11.1863 -11.1522 -11.1522 -11.1412 -11.1412 -11.1219 -11.1219 -11.1176 -11.1176 -11.0889 -11.0889 -11.0785 -11.0785 -11.0509 -11.0509 -11.0427 -11.0427 -11.0114 -11.0114 -11.0063 -11.0063 -10.9962 -10.9962 -0.5009 -0.5009 -0.4726 -0.4726 0.8107 0.8107 0.8199 0.8199 0.8859 0.8859 1.1713 1.1713 1.6047 1.6047 2.1782 2.1782 2.3457 2.3457 2.3746 2.3746 2.7889 2.7889 3.1259 3.1259 3.5130 3.5130 3.7849 3.7849 3.9693 3.9693 4.1598 4.1598 4.3457 4.3457 4.5796 4.5796 4.9395 4.9395 5.0888 5.0888 5.1121 5.1121 5.2836 5.2836 5.5374 5.5374 5.5480 5.5480 5.5770 5.5770 5.8264 5.8264 6.0608 6.0608 6.3569 6.3569 6.3933 6.3933 6.4040 6.4040 6.4556 6.4556 6.7774 6.7774 6.8149 6.8149 6.8773 6.8773 7.1915 7.1915 7.4366 7.4366 7.4829 7.4829 7.5081 7.5081 7.6521 7.6521 7.7458 7.7458 7.9814 7.9814 8.0110 8.0111 8.1131 8.1131 8.2386 8.2386 8.4588 8.4589 8.4858 8.4860 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3998 0.3998 0.0437 0.0437 0.0203 0.0203 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.1024 ( 34579 PWs) bands (ev): -69.5221 -69.5221 -69.5221 -69.5221 -69.5213 -69.5213 -69.5213 -69.5213 -69.5206 -69.5206 -69.5206 -69.5206 -36.4642 -36.4642 -36.4642 -36.4642 -36.4610 -36.4610 -36.4609 -36.4609 -36.4578 -36.4578 -36.4578 -36.4578 -36.1816 -36.1816 -36.1816 -36.1816 -36.1767 -36.1767 -36.1767 -36.1767 -36.1724 -36.1724 -36.1724 -36.1724 -36.1719 -36.1719 -36.1719 -36.1719 -36.1690 -36.1690 -36.1690 -36.1690 -36.1664 -36.1664 -36.1664 -36.1664 -29.4450 -29.4450 -29.4447 -29.4447 -29.4366 -29.4366 -29.4359 -29.4359 -29.4223 -29.4223 -29.4218 -29.4218 -29.4097 -29.4097 -29.4096 -29.4096 -12.3041 -12.3041 -12.3014 -12.3014 -12.2869 -12.2869 -12.2794 -12.2794 -12.2599 -12.2599 -12.2534 -12.2534 -12.2290 -12.2290 -12.2242 -12.2242 -11.2531 -11.2531 -11.2240 -11.2240 -11.2223 -11.2223 -11.2030 -11.2030 -11.1857 -11.1857 -11.1518 -11.1518 -11.1408 -11.1408 -11.1267 -11.1267 -11.1137 -11.1137 -11.0878 -11.0878 -11.0796 -11.0796 -11.0512 -11.0512 -11.0425 -11.0425 -11.0111 -11.0111 -11.0065 -11.0065 -10.9962 -10.9962 -0.4942 -0.4942 -0.4797 -0.4797 0.8119 0.8119 0.8187 0.8187 0.9363 0.9363 1.0673 1.0673 1.7694 1.7694 2.0601 2.0601 2.2881 2.2881 2.3179 2.3179 3.0050 3.0050 3.1518 3.1518 3.5164 3.5164 3.6265 3.6265 3.9135 3.9135 3.9914 3.9914 4.6189 4.6189 4.7869 4.7869 4.9831 4.9831 5.0250 5.0250 5.1664 5.1664 5.1768 5.1768 5.3191 5.3191 5.4346 5.4346 5.6258 5.6258 5.8414 5.8414 6.1085 6.1085 6.3465 6.3465 6.3621 6.3621 6.5000 6.5000 6.5459 6.5459 6.6532 6.6532 6.7791 6.7791 6.8720 6.8720 7.3824 7.3824 7.4305 7.4305 7.4488 7.4488 7.5594 7.5594 7.7456 7.7456 7.8267 7.8267 7.9245 7.9245 7.9629 7.9629 8.0872 8.0872 8.2139 8.2139 8.2901 8.2901 8.4203 8.4203 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5876 0.5876 0.3116 0.3116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.3513 ev ! total energy = -1372.64594778 Ry Harris-Foulkes estimate = -1372.64594778 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -968.86563706 Ry hartree contribution = 502.00112514 Ry xc contribution = -276.90280301 Ry ewald contribution = -628.87756115 Ry smearing contrib. (-TS) = -0.00107170 Ry convergence has been achieved in 10 iterations Writing output data file Sr4Mg3Al5.save init_run : 16.70s CPU 12.08s WALL ( 1 calls) electrons : 458.90s CPU 332.86s WALL ( 1 calls) Called by init_run: wfcinit : 12.77s CPU 9.13s WALL ( 1 calls) potinit : 0.47s CPU 0.43s WALL ( 1 calls) Called by electrons: c_bands : 326.29s CPU 260.05s WALL ( 11 calls) sum_band : 115.38s CPU 61.18s WALL ( 11 calls) v_of_rho : 0.68s CPU 0.36s WALL ( 11 calls) v_h : 0.05s CPU 0.02s WALL ( 11 calls) v_xc : 0.64s CPU 0.34s WALL ( 11 calls) newd : 16.45s CPU 11.22s WALL ( 11 calls) mix_rho : 0.54s CPU 0.28s WALL ( 11 calls) Called by c_bands: init_us_2 : 2.63s CPU 1.38s WALL ( 184 calls) cegterg : 294.11s CPU 243.43s WALL ( 88 calls) Called by sum_band: sum_band:bec : 7.01s CPU 3.58s WALL ( 88 calls) addusdens : 13.89s CPU 9.07s WALL ( 11 calls) Called by *egterg: h_psi : 187.42s CPU 135.51s WALL ( 499 calls) s_psi : 24.46s CPU 24.27s WALL ( 499 calls) g_psi : 0.50s CPU 0.54s WALL ( 403 calls) cdiaghg : 40.88s CPU 41.62s WALL ( 483 calls) cegterg:over : 16.50s CPU 16.36s WALL ( 403 calls) cegterg:upda : 15.82s CPU 16.39s WALL ( 403 calls) cegterg:last : 5.29s CPU 5.32s WALL ( 88 calls) cdiaghg:chol : 2.65s CPU 2.82s WALL ( 483 calls) cdiaghg:inve : 2.11s CPU 2.13s WALL ( 483 calls) cdiaghg:para : 3.97s CPU 3.97s WALL ( 966 calls) Called by h_psi: h_psi:vloc : 140.26s CPU 88.60s WALL ( 499 calls) h_psi:vnl : 45.62s CPU 45.63s WALL ( 499 calls) add_vuspsi : 22.05s CPU 22.15s WALL ( 499 calls) General routines calbec : 49.69s CPU 36.82s WALL ( 587 calls) fft : 3.96s CPU 2.03s WALL ( 335 calls) ffts : 0.24s CPU 0.12s WALL ( 88 calls) fftw : 185.73s CPU 108.24s WALL ( 233780 calls) interpolate : 0.70s CPU 0.37s WALL ( 88 calls) Parallel routines fft_scatter : 55.58s CPU 39.57s WALL ( 234203 calls) PWSCF : 8m 5.27s CPU 5m57.24s WALL This run was terminated on: 20:24:27 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=