Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15: 4 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 Zn.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 65 39 11 7173 3405 491 Max 66 40 12 7180 3442 505 Sum 2347 1417 397 258327 123249 17889 bravais-lattice index = 14 lattice parameter (alat) = 9.3730 a.u. unit-cell volume = 2015.7585 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 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)= 9.373041 celldm(2)= 1.000000 celldm(3)= 2.826613 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 2.826613 ) 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 0.353780 ) 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 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 1201 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) Zn 12.00 65.40900 Zn( 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 ) ( 1.4133065 ) 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 ) ( 1.4133065 ) 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 ) ( 1.4133065 ) 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 ) ( 1.4133065 ) 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 ) ( 1.4133065 ) 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 ) ( 1.4133065 ) 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 ) ( 1.4133065 ) 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 ) ( 1.4133065 ) 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 ) ( 1.4133065 ) 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 ) ( 1.4133065 ) 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 ) ( 1.4133065 ) 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 ) ( 1.4133065 ) 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= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1179268), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1179268), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1179268), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1179268), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1179268), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1179268), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1179268), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1179268), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1632653 k( 13) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 Dense grid: 258327 G-vectors FFT dimensions: ( 60, 60, 180) Smooth grid: 123249 G-vectors FFT dimensions: ( 45, 45, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.21 Mb ( 884, 164) NL pseudopotentials 3.59 Mb ( 442, 532) Each V/rho on FFT grid 0.27 Mb ( 18000) Each G-vector array 0.05 Mb ( 7179) G-vector shells 0.03 Mb ( 3331) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.85 Mb ( 884, 656) Each subspace H/S matrix 0.41 Mb ( 164, 164) Each matrix 2.66 Mb ( 532, 2, 164) Arrays for rho mixing 2.20 Mb ( 18000, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 135.95768, renormalised to 136.00000 Starting wfc are 212 randomized atomic wfcs total cpu time spent up to now is 11.2 secs per-process dynamical memory: 93.4 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 = 1.62E-04, avg # of iterations = 6.0 total cpu time spent up to now is 56.0 secs total energy = -1436.94856496 Ry Harris-Foulkes estimate = -1437.07322239 Ry estimated scf accuracy < 0.22284278 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-04, avg # of iterations = 3.8 total cpu time spent up to now is 76.4 secs total energy = -1436.93637472 Ry Harris-Foulkes estimate = -1437.05601761 Ry estimated scf accuracy < 0.23306501 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-04, avg # of iterations = 3.3 total cpu time spent up to now is 95.3 secs total energy = -1436.98811564 Ry Harris-Foulkes estimate = -1437.03729676 Ry estimated scf accuracy < 0.14300796 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 2.6 total cpu time spent up to now is 112.2 secs total energy = -1437.01078992 Ry Harris-Foulkes estimate = -1437.01156546 Ry estimated scf accuracy < 0.00168277 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-06, avg # of iterations = 5.2 total cpu time spent up to now is 140.8 secs total energy = -1437.01145327 Ry Harris-Foulkes estimate = -1437.01175966 Ry estimated scf accuracy < 0.00062048 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-07, avg # of iterations = 2.0 total cpu time spent up to now is 159.1 secs total energy = -1437.01158366 Ry Harris-Foulkes estimate = -1437.01159407 Ry estimated scf accuracy < 0.00002851 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-08, avg # of iterations = 3.1 total cpu time spent up to now is 180.0 secs total energy = -1437.01158914 Ry Harris-Foulkes estimate = -1437.01159009 Ry estimated scf accuracy < 0.00000209 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-09, avg # of iterations = 2.9 total cpu time spent up to now is 198.3 secs total energy = -1437.01158965 Ry Harris-Foulkes estimate = -1437.01158975 Ry estimated scf accuracy < 0.00000026 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 2.7 total cpu time spent up to now is 215.8 secs total energy = -1437.01158969 Ry Harris-Foulkes estimate = -1437.01158970 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-11, avg # of iterations = 3.9 total cpu time spent up to now is 240.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15449 PWs) bands (ev): -67.3808 -67.3808 -67.3808 -67.3808 -67.3806 -67.3806 -67.3806 -67.3806 -34.3225 -34.3225 -34.3225 -34.3225 -34.3213 -34.3213 -34.3212 -34.3212 -34.0366 -34.0366 -34.0365 -34.0365 -34.0362 -34.0362 -34.0361 -34.0361 -34.0335 -34.0335 -34.0334 -34.0334 -34.0304 -34.0304 -34.0303 -34.0303 -2.1092 -2.1092 -1.8898 -1.8898 -0.3871 -0.3871 -0.3437 -0.3437 -0.2034 -0.2034 -0.1747 -0.1747 -0.1730 -0.1730 -0.0128 -0.0128 -0.0127 -0.0127 0.0100 0.0100 0.0101 0.0101 0.1992 0.1992 0.2170 0.2170 0.3507 0.3507 0.3510 0.3510 0.5418 0.5418 0.5436 0.5436 0.8440 0.8440 0.8465 0.8465 0.9051 0.9051 0.9072 0.9072 1.0327 1.0327 1.0820 1.0820 1.0903 1.0903 1.0982 1.0982 1.0990 1.0990 1.1067 1.1067 1.1071 1.1071 1.2094 1.2094 1.2095 1.2095 1.2858 1.2858 1.2861 1.2861 1.6764 1.6764 1.6767 1.6767 2.2179 2.2179 4.7851 4.7851 4.8715 4.8715 5.0149 5.0149 5.6467 5.6467 6.4182 6.4182 6.4345 6.4345 6.5963 6.5963 6.5982 6.5982 6.8339 6.8339 6.8429 6.8429 6.9463 6.9463 6.9721 6.9721 7.0045 7.0045 7.0136 7.0136 7.3641 7.3641 7.3778 7.3778 7.5617 7.5617 8.2827 8.2827 8.7396 8.7396 9.0107 9.0107 9.0185 9.0185 9.2404 9.2404 9.6019 9.6019 9.6096 9.6096 9.8153 9.8153 9.9509 9.9509 10.2833 10.2833 10.2860 10.2860 10.3946 10.3946 10.4064 10.4064 10.7536 10.7536 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 0.9922 0.9922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1179 ( 15461 PWs) bands (ev): -67.3808 -67.3808 -67.3808 -67.3808 -67.3806 -67.3806 -67.3806 -67.3806 -34.3225 -34.3225 -34.3225 -34.3225 -34.3213 -34.3213 -34.3212 -34.3212 -34.0366 -34.0366 -34.0365 -34.0365 -34.0361 -34.0361 -34.0361 -34.0361 -34.0335 -34.0335 -34.0334 -34.0334 -34.0304 -34.0304 -34.0303 -34.0303 -2.0627 -2.0627 -1.9547 -1.9547 -0.3847 -0.3847 -0.3725 -0.3725 -0.1764 -0.1764 -0.1752 -0.1752 -0.0128 -0.0128 -0.0127 -0.0127 0.0095 0.0095 0.0100 0.0100 0.0297 0.0297 0.1940 0.1940 0.2304 0.2304 0.3508 0.3508 0.3509 0.3509 0.5377 0.5377 0.5437 0.5437 0.6065 0.6065 0.8449 0.8449 0.8460 0.8460 0.9056 0.9056 0.9067 0.9067 1.0898 1.0898 1.0904 1.0904 1.0984 1.0984 1.0987 1.0987 1.1068 1.1068 1.1069 1.1069 1.2094 1.2094 1.2094 1.2094 1.2859 1.2859 1.2860 1.2860 1.6766 1.6766 1.6766 1.6766 2.8343 2.8343 3.9531 3.9531 4.8075 4.8075 4.8550 4.8550 6.4697 6.4697 6.4865 6.4865 6.5986 6.5986 6.6170 6.6170 6.6925 6.6925 6.7089 6.7089 6.8203 6.8203 6.8326 6.8326 6.8416 6.8416 7.2432 7.2432 7.2434 7.2434 7.4077 7.4077 7.4113 7.4113 7.6966 7.6966 7.9565 7.9565 8.4020 8.4020 8.9446 8.9446 8.9532 8.9532 9.2040 9.2040 9.2109 9.2109 9.2153 9.2153 9.2909 9.2909 10.0222 10.0222 10.2713 10.2713 10.7446 10.7446 10.7451 10.7451 10.9880 10.9880 11.0009 11.0009 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1650-0.0000 ( 15450 PWs) bands (ev): -67.3808 -67.3808 -67.3808 -67.3808 -67.3806 -67.3806 -67.3806 -67.3806 -34.3225 -34.3225 -34.3225 -34.3225 -34.3213 -34.3213 -34.3212 -34.3212 -34.0366 -34.0366 -34.0365 -34.0365 -34.0362 -34.0362 -34.0361 -34.0361 -34.0335 -34.0335 -34.0334 -34.0334 -34.0304 -34.0304 -34.0303 -34.0303 -1.9541 -1.9541 -1.7382 -1.7382 -0.3217 -0.3217 -0.2243 -0.2243 -0.1468 -0.1468 -0.1444 -0.1444 -0.1391 -0.1391 0.0074 0.0074 0.0081 0.0081 0.0603 0.0603 0.0606 0.0606 0.2362 0.2362 0.2491 0.2491 0.3578 0.3578 0.3587 0.3587 0.5582 0.5582 0.5597 0.5597 0.8208 0.8208 0.8268 0.8268 0.8396 0.8396 0.8915 0.8915 0.8948 0.8948 1.0528 1.0528 1.0545 1.0545 1.0704 1.0704 1.0963 1.0963 1.0981 1.0981 1.1642 1.1642 1.1741 1.1741 1.2186 1.2186 1.2617 1.2617 1.4530 1.4530 1.5883 1.5883 1.5890 1.5890 2.3365 2.3365 3.8321 3.8321 3.9900 3.9900 5.1202 5.1202 5.5488 5.5488 5.6232 5.6232 5.7112 5.7112 5.9320 5.9320 6.0489 6.0489 6.0616 6.0616 6.3947 6.3947 6.5041 6.5041 7.2903 7.2903 7.3783 7.3783 7.7484 7.7484 7.8942 7.8942 7.9821 7.9821 8.1778 8.1778 8.2620 8.2620 8.9333 8.9333 9.0771 9.0771 9.2289 9.2289 9.3487 9.3487 9.4684 9.4684 9.8110 9.8110 10.2565 10.2565 10.2874 10.2874 10.4377 10.4377 10.5557 10.5557 10.9866 10.9866 11.3022 11.3022 11.3837 11.3837 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 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 k = 0.0000 0.1650 0.1179 ( 15451 PWs) bands (ev): -67.3808 -67.3808 -67.3808 -67.3808 -67.3806 -67.3806 -67.3806 -67.3806 -34.3225 -34.3225 -34.3225 -34.3225 -34.3213 -34.3213 -34.3212 -34.3212 -34.0366 -34.0366 -34.0365 -34.0365 -34.0361 -34.0361 -34.0361 -34.0361 -34.0335 -34.0335 -34.0334 -34.0334 -34.0304 -34.0304 -34.0303 -34.0303 -1.9082 -1.9082 -1.8018 -1.8018 -0.3165 -0.3165 -0.2912 -0.2912 -0.1479 -0.1479 -0.1467 -0.1467 0.0066 0.0066 0.0073 0.0073 0.0595 0.0595 0.0602 0.0602 0.1194 0.1194 0.2332 0.2332 0.2637 0.2637 0.3578 0.3578 0.3588 0.3588 0.5564 0.5564 0.5597 0.5597 0.6223 0.6223 0.8244 0.8244 0.8261 0.8261 0.8923 0.8923 0.8937 0.8937 1.0533 1.0533 1.0541 1.0541 1.0783 1.0783 1.0952 1.0952 1.0991 1.0991 1.1325 1.1325 1.1748 1.1748 1.1823 1.1823 1.2643 1.2643 1.2879 1.2879 1.5884 1.5884 1.5885 1.5885 2.9747 2.9747 3.8698 3.8698 3.9171 3.9171 4.1330 4.1330 5.5855 5.5855 5.6849 5.6849 5.7872 5.7872 5.8638 5.8638 6.1110 6.1110 6.3844 6.3844 6.6875 6.6875 6.9902 6.9902 7.1289 7.1289 7.3230 7.3230 7.6872 7.6872 7.8498 7.8498 8.0432 8.0432 8.2450 8.2450 8.2947 8.2947 8.6856 8.6856 8.7247 8.7247 8.9795 8.9795 9.4365 9.4365 9.8188 9.8188 9.9128 9.9128 10.0306 10.0306 10.1330 10.1330 10.3354 10.3354 10.6144 10.6144 10.8338 10.8338 10.9039 10.9039 11.0521 11.0521 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 0.9999 0.9999 0.9974 0.9974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299-0.0000 ( 15438 PWs) bands (ev): -67.3808 -67.3808 -67.3808 -67.3808 -67.3806 -67.3806 -67.3806 -67.3806 -34.3225 -34.3225 -34.3225 -34.3225 -34.3213 -34.3213 -34.3213 -34.3213 -34.0366 -34.0366 -34.0366 -34.0366 -34.0362 -34.0362 -34.0361 -34.0361 -34.0335 -34.0335 -34.0334 -34.0334 -34.0304 -34.0304 -34.0303 -34.0303 -1.5115 -1.5115 -1.3143 -1.3143 -0.1508 -0.1508 -0.0782 -0.0782 -0.0705 -0.0705 0.0058 0.0058 0.0393 0.0393 0.0485 0.0485 0.1113 0.1113 0.2198 0.2198 0.2267 0.2267 0.3288 0.3288 0.3328 0.3328 0.3721 0.3721 0.3904 0.3904 0.6114 0.6114 0.6140 0.6140 0.6720 0.6720 0.7467 0.7467 0.7597 0.7597 0.8643 0.8643 0.8711 0.8711 0.8982 0.8982 0.9028 0.9028 1.0375 1.0375 1.0540 1.0540 1.0896 1.0896 1.0904 1.0904 1.1129 1.1129 1.2087 1.2087 1.2376 1.2376 1.3576 1.3576 1.3586 1.3586 1.9585 1.9585 2.2986 2.2986 2.5378 2.5378 2.8061 2.8061 3.9491 3.9491 5.0519 5.0519 5.0912 5.0912 5.2906 5.2906 5.3763 5.3763 5.4770 5.4770 5.8455 5.8455 5.8926 5.8926 6.0292 6.0292 6.3121 6.3121 7.0648 7.0648 7.1223 7.1223 7.8996 7.8996 8.4660 8.4660 8.5506 8.5506 9.3579 9.3579 9.3776 9.3776 9.4930 9.4930 9.7196 9.7196 9.9388 9.9388 10.3913 10.3913 10.5896 10.5896 10.6815 10.6815 11.1513 11.1513 11.4084 11.4084 11.4840 11.4840 11.4872 11.4872 11.7647 11.7647 11.9896 11.9896 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3299 0.1179 ( 15452 PWs) bands (ev): -67.3808 -67.3808 -67.3808 -67.3808 -67.3806 -67.3806 -67.3806 -67.3806 -34.3225 -34.3225 -34.3225 -34.3225 -34.3213 -34.3213 -34.3213 -34.3213 -34.0366 -34.0366 -34.0366 -34.0366 -34.0362 -34.0362 -34.0361 -34.0361 -34.0335 -34.0335 -34.0334 -34.0334 -34.0304 -34.0304 -34.0304 -34.0304 -1.4689 -1.4689 -1.3714 -1.3714 -0.1398 -0.1398 -0.0971 -0.0971 -0.0716 -0.0716 -0.0689 -0.0689 0.0476 0.0476 0.0482 0.0482 0.2160 0.2160 0.2195 0.2195 0.3030 0.3030 0.3281 0.3281 0.3412 0.3412 0.3698 0.3698 0.4173 0.4173 0.5939 0.5939 0.6144 0.6144 0.6220 0.6220 0.7502 0.7502 0.7567 0.7567 0.8659 0.8659 0.8694 0.8694 0.8993 0.8993 0.9016 0.9016 1.0455 1.0455 1.0523 1.0523 1.0899 1.0899 1.0903 1.0903 1.1558 1.1558 1.2034 1.2034 1.2609 1.2609 1.3573 1.3573 1.3587 1.3587 1.5331 1.5331 2.3834 2.3834 2.4980 2.4980 3.3967 3.3967 4.1505 4.1505 4.4245 4.4245 4.8580 4.8580 5.1146 5.1146 5.2947 5.2947 5.4244 5.4244 5.5663 5.5663 6.2041 6.2041 6.3716 6.3716 6.7292 6.7292 7.0918 7.0918 7.4460 7.4460 7.6710 7.6710 8.3752 8.3752 8.9487 8.9487 9.0463 9.0463 9.2500 9.2500 9.3468 9.3468 9.6996 9.6996 9.9065 9.9065 10.1072 10.1072 10.4183 10.4183 10.6699 10.6699 10.9135 10.9135 11.1943 11.1943 11.4417 11.4417 11.6120 11.6120 11.7065 11.7065 12.4693 12.4693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949-0.0000 ( 15420 PWs) bands (ev): -67.3808 -67.3808 -67.3808 -67.3808 -67.3806 -67.3806 -67.3806 -67.3806 -34.3225 -34.3225 -34.3225 -34.3225 -34.3213 -34.3213 -34.3213 -34.3213 -34.0366 -34.0366 -34.0366 -34.0366 -34.0362 -34.0362 -34.0361 -34.0361 -34.0335 -34.0335 -34.0334 -34.0334 -34.0304 -34.0304 -34.0303 -34.0303 -0.9302 -0.9302 -0.8149 -0.8149 0.0025 0.0025 0.0077 0.0077 0.0431 0.0431 0.1302 0.1302 0.1642 0.1642 0.1923 0.1923 0.2802 0.2802 0.3222 0.3222 0.3846 0.3846 0.3884 0.3884 0.4197 0.4197 0.4504 0.4504 0.5550 0.5550 0.5961 0.5961 0.6116 0.6116 0.6423 0.6423 0.6865 0.6865 0.6930 0.6930 0.7534 0.7534 0.7549 0.7549 0.8276 0.8276 0.8330 0.8330 0.9512 0.9512 0.9523 0.9523 1.0650 1.0650 1.0658 1.0658 1.0922 1.0922 1.0969 1.0969 1.1581 1.1581 1.2113 1.2113 1.2440 1.2440 1.3578 1.3578 1.4482 1.4482 2.3159 2.3159 3.1184 3.1184 3.3853 3.3853 3.9613 3.9613 4.4867 4.4867 4.7803 4.7803 5.0300 5.0300 5.2057 5.2057 5.4485 5.4485 5.6262 5.6262 6.5134 6.5134 6.7270 6.7270 6.7870 6.7870 6.8426 6.8426 7.4869 7.4869 7.5947 7.5947 8.3445 8.3445 8.5957 8.5957 9.1235 9.1235 10.7122 10.7122 10.8068 10.8068 11.2864 11.2864 11.5027 11.5027 11.5767 11.5767 11.6036 11.6036 11.8147 11.8147 11.8739 11.8739 12.0422 12.0422 12.3199 12.3199 12.4962 12.4962 12.6655 12.6655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4949 0.1179 ( 15400 PWs) bands (ev): -67.3808 -67.3808 -67.3808 -67.3808 -67.3806 -67.3806 -67.3806 -67.3806 -34.3225 -34.3225 -34.3225 -34.3225 -34.3213 -34.3213 -34.3213 -34.3213 -34.0366 -34.0366 -34.0366 -34.0366 -34.0361 -34.0361 -34.0361 -34.0361 -34.0335 -34.0335 -34.0334 -34.0334 -34.0304 -34.0304 -34.0304 -34.0304 -0.9029 -0.9029 -0.8453 -0.8453 0.0037 0.0037 0.0063 0.0063 0.0589 0.0589 0.1029 0.1029 0.1656 0.1656 0.1735 0.1735 0.3002 0.3002 0.3169 0.3169 0.3846 0.3846 0.3860 0.3860 0.4330 0.4330 0.4465 0.4465 0.5632 0.5632 0.5883 0.5883 0.6199 0.6199 0.6349 0.6349 0.6893 0.6893 0.6927 0.6927 0.7536 0.7536 0.7543 0.7543 0.8290 0.8290 0.8316 0.8316 0.9514 0.9514 0.9520 0.9520 1.0644 1.0644 1.0646 1.0646 1.0934 1.0934 1.0958 1.0958 1.1747 1.1747 1.2037 1.2037 1.2512 1.2512 1.2962 1.2962 1.6583 1.6583 2.1173 2.1173 2.9251 2.9251 3.3945 3.3945 4.2157 4.2157 4.8425 4.8425 5.0224 5.0224 5.0966 5.0966 5.1304 5.1304 5.3652 5.3652 5.3966 5.3966 5.9427 5.9427 6.3013 6.3013 6.4852 6.4852 7.0438 7.0438 7.7497 7.7497 8.1657 8.1657 8.8430 8.8430 8.8666 8.8666 9.5654 9.5654 9.8812 9.8812 9.9361 9.9361 10.5225 10.5225 11.3422 11.3422 11.4060 11.4060 11.5886 11.5886 12.1277 12.1277 12.1818 12.1818 12.6224 12.6224 12.7352 12.7352 12.8813 12.8813 13.0585 13.0585 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 0.0599 0.0599 0.0111 0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.2474-0.0000 ( 15469 PWs) bands (ev): -67.3808 -67.3808 -67.3808 -67.3808 -67.3806 -67.3806 -67.3806 -67.3806 -34.3225 -34.3225 -34.3225 -34.3225 -34.3213 -34.3213 -34.3213 -34.3213 -34.0366 -34.0366 -34.0366 -34.0366 -34.0362 -34.0362 -34.0361 -34.0361 -34.0335 -34.0335 -34.0334 -34.0334 -34.0304 -34.0304 -34.0303 -34.0303 -1.6532 -1.6532 -1.4475 -1.4475 -0.2004 -0.2004 -0.1016 -0.1016 -0.0934 -0.0934 -0.0448 -0.0448 0.0080 0.0080 0.0331 0.0331 0.0458 0.0458 0.1618 0.1618 0.1644 0.1644 0.3075 0.3075 0.3159 0.3159 0.3658 0.3658 0.3725 0.3725 0.5951 0.5951 0.5967 0.5967 0.7077 0.7077 0.7741 0.7741 0.7845 0.7845 0.8741 0.8741 0.8781 0.8781 0.9519 0.9519 0.9594 0.9594 1.0477 1.0477 1.0667 1.0667 1.0860 1.0860 1.1180 1.1180 1.1212 1.1212 1.1970 1.1970 1.2388 1.2388 1.4176 1.4176 1.4192 1.4192 1.8101 1.8101 2.5352 2.5352 2.9595 2.9595 3.0290 3.0290 4.4469 4.4469 4.4995 4.4995 4.6028 4.6028 5.1211 5.1211 5.5351 5.5351 5.9935 5.9935 6.2143 6.2143 6.3922 6.3922 6.7091 6.7091 6.8145 6.8145 6.9632 6.9632 7.5715 7.5715 7.7460 7.7460 7.9998 7.9998 8.3276 8.3276 8.4350 8.4350 9.6893 9.6893 9.7057 9.7057 9.9185 9.9185 9.9457 9.9457 10.0750 10.0750 10.2250 10.2250 10.4302 10.4302 10.8355 10.8355 10.9173 10.9173 11.0629 11.0629 11.3480 11.3480 11.4288 11.4288 11.4938 11.4938 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.2474 0.1179 ( 15441 PWs) bands (ev): -67.3808 -67.3808 -67.3808 -67.3808 -67.3806 -67.3806 -67.3806 -67.3806 -34.3225 -34.3225 -34.3225 -34.3225 -34.3213 -34.3213 -34.3213 -34.3213 -34.0366 -34.0366 -34.0366 -34.0366 -34.0362 -34.0362 -34.0361 -34.0361 -34.0335 -34.0335 -34.0334 -34.0334 -34.0304 -34.0304 -34.0303 -34.0303 -1.6091 -1.6091 -1.5076 -1.5076 -0.1911 -0.1911 -0.1511 -0.1511 -0.0951 -0.0951 -0.0931 -0.0931 0.0320 0.0320 0.0328 0.0328 0.1602 0.1602 0.1618 0.1618 0.2589 0.2589 0.3061 0.3061 0.3312 0.3312 0.3648 0.3648 0.3828 0.3828 0.5923 0.5923 0.5956 0.5956 0.6173 0.6173 0.7763 0.7763 0.7810 0.7810 0.8745 0.8745 0.8777 0.8777 0.9537 0.9537 0.9581 0.9581 1.0581 1.0581 1.0654 1.0654 1.1063 1.1063 1.1182 1.1182 1.1244 1.1244 1.1830 1.1830 1.2531 1.2531 1.4069 1.4069 1.4195 1.4195 1.4423 1.4423 2.8886 2.8886 2.9887 2.9887 3.3078 3.3078 4.2609 4.2609 4.4654 4.4654 4.4908 4.4908 4.8867 4.8867 5.2734 5.2734 5.7306 5.7306 6.1453 6.1453 6.8373 6.8373 6.9407 6.9407 7.1618 7.1618 7.2677 7.2677 7.6816 7.6816 7.8374 7.8374 7.9535 7.9535 8.4511 8.4511 8.5475 8.5475 8.9155 8.9155 9.1769 9.1769 9.4849 9.4849 9.7321 9.7321 9.7585 9.7585 10.2633 10.2633 10.3473 10.3473 11.0303 11.0303 11.2267 11.2267 11.3319 11.3319 11.5736 11.5736 11.8245 11.8245 11.9647 11.9647 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.4124-0.0000 ( 15427 PWs) bands (ev): -67.3808 -67.3808 -67.3808 -67.3808 -67.3806 -67.3806 -67.3806 -67.3806 -34.3225 -34.3225 -34.3225 -34.3225 -34.3213 -34.3213 -34.3213 -34.3213 -34.0366 -34.0366 -34.0366 -34.0366 -34.0362 -34.0362 -34.0361 -34.0361 -34.0335 -34.0335 -34.0334 -34.0334 -34.0304 -34.0304 -34.0304 -34.0304 -1.1086 -1.1086 -0.9430 -0.9430 -0.0193 -0.0193 -0.0121 -0.0121 0.0034 0.0034 0.0764 0.0764 0.0927 0.0927 0.1382 0.1382 0.2595 0.2595 0.3002 0.3002 0.3249 0.3249 0.3578 0.3578 0.3696 0.3696 0.4237 0.4237 0.5009 0.5009 0.5973 0.5973 0.6326 0.6326 0.6664 0.6664 0.7233 0.7233 0.7311 0.7311 0.7461 0.7461 0.7607 0.7607 0.8543 0.8543 0.8633 0.8633 0.9916 0.9916 1.0033 1.0033 1.0688 1.0688 1.0724 1.0724 1.1034 1.1034 1.1175 1.1175 1.1561 1.1561 1.1786 1.1786 1.3207 1.3207 1.7885 1.7885 1.9657 1.9657 2.3643 2.3643 3.1446 3.1446 3.3648 3.3648 3.6686 3.6686 3.8844 3.8844 4.2654 4.2654 5.2437 5.2437 5.3082 5.3082 5.9188 5.9188 6.2645 6.2645 6.4774 6.4774 6.6726 6.6726 7.0254 7.0254 7.1576 7.1576 7.9241 7.9241 8.4600 8.4600 8.5254 8.5254 8.9993 8.9993 9.6444 9.6444 9.9159 9.9159 9.9825 9.9825 10.0806 10.0806 10.2087 10.2087 10.2999 10.2999 11.3469 11.3469 11.6094 11.6094 11.9298 11.9298 12.0295 12.0295 12.3549 12.3549 12.6602 12.6602 12.9878 12.9878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.4124 0.1179 ( 15417 PWs) bands (ev): -67.3808 -67.3808 -67.3808 -67.3808 -67.3806 -67.3806 -67.3806 -67.3806 -34.3225 -34.3225 -34.3225 -34.3225 -34.3213 -34.3213 -34.3213 -34.3213 -34.0366 -34.0366 -34.0366 -34.0366 -34.0361 -34.0361 -34.0361 -34.0361 -34.0335 -34.0335 -34.0334 -34.0334 -34.0304 -34.0304 -34.0303 -34.0303 -1.0716 -1.0716 -0.9893 -0.9893 -0.0159 -0.0159 -0.0124 -0.0124 0.0124 0.0124 0.0511 0.0511 0.0937 0.0937 0.1014 0.1014 0.2928 0.2928 0.2997 0.2997 0.3476 0.3476 0.3565 0.3565 0.3880 0.3880 0.4176 0.4176 0.5239 0.5239 0.5830 0.5830 0.6389 0.6389 0.6604 0.6604 0.7244 0.7244 0.7295 0.7295 0.7461 0.7461 0.7607 0.7607 0.8544 0.8544 0.8629 0.8629 0.9953 0.9953 1.0022 1.0022 1.0688 1.0688 1.0718 1.0718 1.1072 1.1072 1.1155 1.1155 1.1673 1.1673 1.1763 1.1763 1.4517 1.4517 1.7765 1.7765 1.8984 1.8984 2.0040 2.0040 3.3646 3.3646 3.6391 3.6391 3.7686 3.7686 3.9262 3.9262 4.2384 4.2384 4.9528 4.9528 5.0444 5.0444 5.6497 5.6497 6.1737 6.1737 6.7844 6.7844 6.9507 6.9507 7.0455 7.0455 7.5136 7.5136 8.0182 8.0182 8.1142 8.1142 8.8531 8.8531 8.9922 8.9922 9.1609 9.1609 9.2832 9.2832 9.7354 9.7354 10.3205 10.3205 10.5403 10.5403 11.0538 11.0538 11.1125 11.1125 11.5140 11.5140 11.7463 11.7463 12.0987 12.0987 12.4445 12.4445 12.7530 12.7530 13.0501 13.0501 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 0.0295 0.0295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.5774-0.0000 ( 15404 PWs) bands (ev): -67.3808 -67.3808 -67.3808 -67.3808 -67.3806 -67.3806 -67.3806 -67.3806 -34.3225 -34.3225 -34.3225 -34.3225 -34.3213 -34.3213 -34.3213 -34.3213 -34.0366 -34.0366 -34.0366 -34.0366 -34.0361 -34.0361 -34.0361 -34.0361 -34.0335 -34.0335 -34.0334 -34.0334 -34.0304 -34.0304 -34.0304 -34.0304 -0.6714 -0.6714 -0.6156 -0.6156 0.0394 0.0394 0.0454 0.0454 0.1539 0.1539 0.1657 0.1657 0.1922 0.1922 0.2359 0.2359 0.2590 0.2590 0.2945 0.2945 0.3128 0.3128 0.3568 0.3568 0.4469 0.4469 0.4740 0.4740 0.5011 0.5011 0.5105 0.5105 0.5805 0.5805 0.5872 0.5872 0.6937 0.6937 0.7166 0.7166 0.7767 0.7767 0.7969 0.7969 0.8580 0.8580 0.8854 0.8854 0.9313 0.9313 0.9498 0.9498 0.9794 0.9794 1.0201 1.0201 1.0507 1.0507 1.0532 1.0532 1.1024 1.1024 1.1085 1.1085 1.2815 1.2815 1.2966 1.2966 1.7362 1.7362 2.2576 2.2576 3.4122 3.4122 3.4395 3.4395 3.4456 3.4456 3.6324 3.6324 3.7186 3.7186 4.5117 4.5117 4.8873 4.8873 5.9075 5.9075 6.2376 6.2376 6.6483 6.6483 6.8616 6.8616 6.9847 6.9847 7.4167 7.4167 7.7883 7.7883 7.7996 7.7996 7.9017 7.9017 9.8034 9.8034 9.8304 9.8304 9.9009 9.9009 9.9305 9.9305 10.7687 10.7687 10.9813 10.9813 11.4976 11.4976 11.7783 11.7783 11.9392 11.9392 12.0137 12.0137 12.1582 12.1582 12.3946 12.3946 12.5572 12.5572 13.1008 13.1008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1429 0.5774 0.1179 ( 15406 PWs) bands (ev): -67.3808 -67.3808 -67.3808 -67.3808 -67.3806 -67.3806 -67.3806 -67.3806 -34.3225 -34.3225 -34.3225 -34.3225 -34.3213 -34.3213 -34.3213 -34.3213 -34.0366 -34.0366 -34.0366 -34.0366 -34.0361 -34.0361 -34.0361 -34.0361 -34.0335 -34.0335 -34.0334 -34.0334 -34.0304 -34.0304 -34.0304 -34.0304 -0.6571 -0.6571 -0.6288 -0.6288 0.0401 0.0401 0.0448 0.0448 0.1613 0.1613 0.1701 0.1701 0.1923 0.1923 0.2148 0.2148 0.2724 0.2724 0.2933 0.2933 0.3078 0.3078 0.3530 0.3530 0.4481 0.4481 0.4689 0.4689 0.5021 0.5021 0.5121 0.5121 0.5771 0.5771 0.5807 0.5807 0.6973 0.6973 0.7157 0.7157 0.7765 0.7765 0.7941 0.7941 0.8582 0.8582 0.8844 0.8844 0.9318 0.9318 0.9495 0.9495 0.9853 0.9853 1.0077 1.0077 1.0488 1.0488 1.0519 1.0519 1.0937 1.0937 1.1055 1.1055 1.2730 1.2730 1.2822 1.2822 1.9705 1.9705 2.3160 2.3160 2.8501 2.8501 3.0332 3.0332 3.5271 3.5271 3.7221 3.7221 4.5733 4.5733 4.5892 4.5892 5.2128 5.2128 5.5066 5.5066 5.7670 5.7670 6.5001 6.5001 6.6728 6.6728 6.8564 6.8564 7.2153 7.2153 7.8562 7.8562 8.6204 8.6204 8.8638 8.8638 8.9356 8.9356 9.2862 9.2862 10.1460 10.1460 10.4097 10.4097 10.8739 10.8739 11.1002 11.1002 11.2024 11.2024 11.5756 11.5756 11.7478 11.7478 11.7777 11.7777 12.1565 12.1565 12.3896 12.3896 12.5125 12.5125 12.9011 12.9011 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 0.0136 0.0136 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 k = 0.2857 0.4949-0.0000 ( 15390 PWs) bands (ev): -67.3808 -67.3808 -67.3808 -67.3808 -67.3806 -67.3806 -67.3806 -67.3806 -34.3225 -34.3225 -34.3224 -34.3224 -34.3213 -34.3213 -34.3213 -34.3213 -34.0366 -34.0366 -34.0366 -34.0366 -34.0361 -34.0361 -34.0361 -34.0361 -34.0334 -34.0334 -34.0334 -34.0334 -34.0304 -34.0304 -34.0304 -34.0304 -0.5439 -0.5439 -0.4498 -0.4498 0.0441 0.0441 0.0659 0.0659 0.0823 0.0823 0.0968 0.0968 0.1905 0.1905 0.2044 0.2044 0.2657 0.2657 0.2880 0.2880 0.3077 0.3077 0.3263 0.3263 0.4083 0.4083 0.4460 0.4460 0.4723 0.4723 0.4875 0.4875 0.5552 0.5552 0.5917 0.5917 0.7063 0.7063 0.7250 0.7250 0.7979 0.7979 0.8183 0.8183 0.8566 0.8566 0.8844 0.8844 0.9471 0.9471 0.9632 0.9632 0.9755 0.9755 1.0078 1.0078 1.0318 1.0318 1.0451 1.0451 1.1279 1.1279 1.1390 1.1390 1.4818 1.4818 1.5737 1.5737 1.7926 1.7926 2.7587 2.7587 2.7821 2.7821 2.7932 2.7932 2.8457 2.8457 3.6135 3.6135 3.7667 3.7667 4.8024 4.8024 4.9460 4.9460 5.0753 5.0753 5.3626 5.3626 6.9265 6.9265 7.4125 7.4125 8.2010 8.2010 8.2430 8.2430 8.4257 8.4257 8.4840 8.4840 8.6353 8.6353 8.6711 8.6711 9.3402 9.3402 9.6694 9.6694 9.9759 9.9759 10.0503 10.0503 10.8595 10.8595 11.3713 11.3713 11.4148 11.4148 11.5533 11.5533 11.5699 11.5699 11.9568 11.9568 12.1877 12.1877 12.3570 12.3570 12.8824 12.8824 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1179 ( 15403 PWs) bands (ev): -67.3808 -67.3808 -67.3808 -67.3808 -67.3806 -67.3806 -67.3806 -67.3806 -34.3225 -34.3225 -34.3225 -34.3225 -34.3213 -34.3213 -34.3213 -34.3213 -34.0366 -34.0366 -34.0366 -34.0366 -34.0361 -34.0361 -34.0361 -34.0361 -34.0335 -34.0335 -34.0334 -34.0334 -34.0304 -34.0304 -34.0304 -34.0304 -0.5217 -0.5217 -0.4732 -0.4732 0.0484 0.0484 0.0680 0.0680 0.0802 0.0802 0.0897 0.0897 0.1938 0.1938 0.2026 0.2026 0.2656 0.2656 0.2883 0.2883 0.3082 0.3082 0.3199 0.3199 0.4083 0.4083 0.4469 0.4469 0.4751 0.4751 0.4863 0.4863 0.5624 0.5624 0.5800 0.5800 0.7093 0.7093 0.7245 0.7245 0.8004 0.8004 0.8154 0.8154 0.8570 0.8570 0.8838 0.8838 0.9486 0.9486 0.9597 0.9597 0.9793 0.9793 0.9984 0.9984 1.0318 1.0318 1.0449 1.0449 1.1286 1.1286 1.1332 1.1332 1.4935 1.4935 1.5302 1.5302 2.0252 2.0252 2.4608 2.4608 2.6372 2.6372 2.8089 2.8089 3.1226 3.1226 3.3392 3.3392 4.1901 4.1901 4.4174 4.4174 4.6760 4.6760 5.8277 5.8277 5.8425 5.8425 6.2232 6.2232 7.0017 7.0017 7.3871 7.3871 8.4564 8.4564 8.4771 8.4771 8.8134 8.8134 8.9139 8.9139 9.0106 9.0106 9.8989 9.8989 10.0247 10.0247 10.2373 10.2373 10.2681 10.2681 10.6199 10.6199 10.7640 10.7640 10.8616 10.8616 11.2049 11.2049 11.5306 11.5306 11.8864 11.8864 12.0303 12.0303 12.4433 12.4433 12.8174 12.8174 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 0.3590 0.3590 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.8055 ev ! total energy = -1437.01158970 Ry Harris-Foulkes estimate = -1437.01158970 Ry estimated scf accuracy < 4.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -1181.95948310 Ry hartree contribution = 692.20682262 Ry xc contribution = -374.35814729 Ry ewald contribution = -572.90056805 Ry smearing contrib. (-TS) = -0.00021387 Ry convergence has been achieved in 10 iterations Writing output data file Mg2Al4Zn3.save init_run : 7.34s CPU 7.61s WALL ( 1 calls) electrons : 225.24s CPU 229.27s WALL ( 1 calls) Called by init_run: wfcinit : 6.46s CPU 6.57s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 196.24s CPU 197.42s WALL ( 11 calls) sum_band : 25.76s CPU 27.30s WALL ( 11 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.13s WALL ( 11 calls) newd : 3.18s CPU 4.56s WALL ( 11 calls) mix_rho : 0.11s CPU 0.11s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.86s CPU 0.85s WALL ( 368 calls) cegterg : 181.23s CPU 182.36s WALL ( 176 calls) Called by sum_band: sum_band:bec : 3.19s CPU 3.18s WALL ( 176 calls) addusdens : 1.98s CPU 3.38s WALL ( 11 calls) Called by *egterg: h_psi : 103.83s CPU 104.54s WALL ( 825 calls) s_psi : 18.09s CPU 18.13s WALL ( 825 calls) g_psi : 0.27s CPU 0.27s WALL ( 633 calls) cdiaghg : 36.31s CPU 36.73s WALL ( 793 calls) cegterg:over : 9.86s CPU 9.86s WALL ( 633 calls) cegterg:upda : 8.67s CPU 8.67s WALL ( 633 calls) cegterg:last : 3.14s CPU 3.21s WALL ( 176 calls) cdiaghg:chol : 2.28s CPU 2.39s WALL ( 793 calls) cdiaghg:inve : 1.94s CPU 1.90s WALL ( 793 calls) cdiaghg:para : 3.18s CPU 3.30s WALL ( 1586 calls) Called by h_psi: h_psi:vloc : 72.34s CPU 73.01s WALL ( 825 calls) h_psi:vnl : 30.75s CPU 30.82s WALL ( 825 calls) add_vuspsi : 16.10s CPU 16.18s WALL ( 825 calls) General routines calbec : 19.86s CPU 19.88s WALL ( 1001 calls) fft : 0.31s CPU 0.32s WALL ( 335 calls) ffts : 0.04s CPU 0.03s WALL ( 88 calls) fftw : 79.90s CPU 80.46s WALL ( 370616 calls) interpolate : 0.10s CPU 0.11s WALL ( 88 calls) Parallel routines fft_scatter : 25.01s CPU 25.07s WALL ( 371039 calls) PWSCF : 4m 0.13s CPU 4m 8.64s WALL This run was terminated on: 19:19:13 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=