Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52:17 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 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 49 28 8 1573 689 112 Max 50 29 9 1576 715 115 Sum 1781 1041 305 56667 25173 4067 bravais-lattice index = 14 lattice parameter (alat) = 8.3235 a.u. unit-cell volume = 576.6548 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 8.323487 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) O 6.00 15.99940 O( 1.00) 24 Sym. Ops., with inversion, found (18 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 =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) 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 =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 17 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(17) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 1 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s(18) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 19 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 1 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) cart. s(19) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) isym = 20 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(20) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 21 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(21) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) cart. s(22) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) isym = 23 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(23) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 24 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) cart. s(24) = ( -0.0000000 0.0000000 1.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) double point group T_h (m-3) there are 14 classes and 6 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 2.00 -2.00 0.00 1.00 -1.00 G_6+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_7+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_5- 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 -2.00 2.00 0.00 -1.00 1.00 G_6- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 G_7- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 4S6 -4S6 G_5+ 1.00 -1.00 G_6+ -0.50 0.50 G_7+ -0.50 0.50 G_5- -1.00 1.00 G_6- 0.50 -0.50 G_7- 0.50 -0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6+ 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 0.87 -0.87 G_7+ 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 -0.87 0.87 G_5- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6- 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 -0.87 0.87 G_7- 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 0.87 -0.87 4S6 -4S6 G_5+ 0.00 0.00 G_6+ -0.87 0.87 G_7+ 0.87 -0.87 G_5- 0.00 0.00 G_6- 0.87 -0.87 G_7- -0.87 0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E i 13 inversion -i -13 inversion E 3s_h-3s_h 14 -14 15 -15 16 -16 inv. 180 deg rotation - cart. axis [0,0,1] 4S6' 21 24 22 23 inv. 120 deg rotation - cart. axis [1,1,1] -4S6' -21 -24 -22 -23 inv. 120 deg rotation - cart. axis [1,1,1] E 4S6 17 19 20 18 inv. 120 deg rotation - cart. axis [-1,-1,-1] -4S6 -17 -19 -20 -18 inv. 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 21) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0555556 k( 22) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 23) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 24) = ( -0.1666667 -0.5000000 0.3333333), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 11) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 13) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 15) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 16) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 17) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 18) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 20) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 21) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0555556 k( 22) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 23) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 24) = ( -0.1666667 -0.5000000 0.3333333), wk = 0.0555556 Dense grid: 56667 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 25173 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 184, 76) NL pseudopotentials 0.24 Mb ( 92, 168) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1576) G-vector shells 0.00 Mb ( 351) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.85 Mb ( 184, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.39 Mb ( 168, 2, 76) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 63.99719, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 2.0 secs per-process dynamical memory: 16.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 4.8 secs total energy = -304.04053123 Ry Harris-Foulkes estimate = -306.49357909 Ry estimated scf accuracy < 3.35355248 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-03, avg # of iterations = 3.0 total cpu time spent up to now is 9.2 secs total energy = -305.41128889 Ry Harris-Foulkes estimate = -306.51595990 Ry estimated scf accuracy < 2.14984766 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-03, avg # of iterations = 1.2 total cpu time spent up to now is 11.6 secs total energy = -305.45800264 Ry Harris-Foulkes estimate = -305.60828705 Ry estimated scf accuracy < 0.23841779 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-04, avg # of iterations = 3.8 total cpu time spent up to now is 16.8 secs total energy = -305.81573230 Ry Harris-Foulkes estimate = -305.95787449 Ry estimated scf accuracy < 0.41048159 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-04, avg # of iterations = 1.0 total cpu time spent up to now is 19.2 secs total energy = -305.77712527 Ry Harris-Foulkes estimate = -305.83038339 Ry estimated scf accuracy < 0.13775376 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-04, avg # of iterations = 2.1 total cpu time spent up to now is 22.4 secs total energy = -305.82307685 Ry Harris-Foulkes estimate = -305.82308492 Ry estimated scf accuracy < 0.00012633 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 1.97E-07, avg # of iterations = 10.2 total cpu time spent up to now is 30.0 secs total energy = -305.82431121 Ry Harris-Foulkes estimate = -305.82430977 Ry estimated scf accuracy < 0.00000336 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-09, avg # of iterations = 5.0 total cpu time spent up to now is 34.4 secs total energy = -305.82431172 Ry Harris-Foulkes estimate = -305.82431215 Ry estimated scf accuracy < 0.00000554 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-09, avg # of iterations = 1.0 total cpu time spent up to now is 36.7 secs total energy = -305.82431152 Ry Harris-Foulkes estimate = -305.82431184 Ry estimated scf accuracy < 0.00000271 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-09, avg # of iterations = 1.0 total cpu time spent up to now is 39.0 secs total energy = -305.82431075 Ry Harris-Foulkes estimate = -305.82431159 Ry estimated scf accuracy < 0.00000206 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-09, avg # of iterations = 1.4 total cpu time spent up to now is 41.4 secs total energy = -305.82431091 Ry Harris-Foulkes estimate = -305.82431094 Ry estimated scf accuracy < 0.00000046 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-10, avg # of iterations = 3.4 total cpu time spent up to now is 45.8 secs total energy = -305.82431115 Ry Harris-Foulkes estimate = -305.82431117 Ry estimated scf accuracy < 0.00000007 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 4.1 total cpu time spent up to now is 49.7 secs total energy = -305.82431114 Ry Harris-Foulkes estimate = -305.82431117 Ry estimated scf accuracy < 0.00000008 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 1.0 total cpu time spent up to now is 52.0 secs total energy = -305.82431116 Ry Harris-Foulkes estimate = -305.82431114 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-11, avg # of iterations = 4.0 total cpu time spent up to now is 57.5 secs total energy = -305.82431121 Ry Harris-Foulkes estimate = -305.82431122 Ry estimated scf accuracy < 0.00000024 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-11, avg # of iterations = 1.0 total cpu time spent up to now is 59.9 secs total energy = -305.82431114 Ry Harris-Foulkes estimate = -305.82431121 Ry estimated scf accuracy < 0.00000022 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-11, avg # of iterations = 3.0 total cpu time spent up to now is 64.3 secs total energy = -305.82431113 Ry Harris-Foulkes estimate = -305.82431115 Ry estimated scf accuracy < 0.00000004 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-11, avg # of iterations = 3.0 total cpu time spent up to now is 68.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3119 PWs) bands (ev): -10.6717 -10.6717 -6.8159 -6.8159 -6.8009 -6.8009 -6.8009 -6.8009 -5.6075 -5.6075 -5.6074 -5.6074 -5.6074 -5.6074 -4.4657 -4.4657 2.3806 2.3806 2.3846 2.3846 2.3846 2.3846 4.2742 4.2742 4.2742 4.2742 4.3085 4.3085 4.9803 4.9803 4.9803 4.9803 7.4229 7.4229 7.4432 7.4432 7.4432 7.4432 9.2922 9.2922 9.3955 9.3955 9.3955 9.3955 10.1241 10.1241 10.1241 10.1241 10.1275 10.1275 10.1711 10.1711 10.9065 10.9065 10.9065 10.9065 11.6182 11.6182 12.8482 12.8482 12.8738 12.8738 12.8738 12.8738 16.6789 16.6789 21.0493 21.0493 21.0651 21.0651 21.0651 21.0651 22.5933 22.5934 22.8258 22.8258 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 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 0.1667 ( 3118 PWs) bands (ev): -10.5164 -10.5164 -7.3816 -7.3816 -6.7214 -6.7214 -6.6942 -6.6942 -5.6712 -5.6712 -5.5290 -5.5290 -5.4594 -5.4594 -4.5411 -4.5411 1.9831 1.9831 2.1700 2.1700 2.7732 2.7732 4.2752 4.2752 4.4130 4.4130 4.6434 4.6434 4.8151 4.8151 5.5943 5.5943 7.3792 7.3792 7.3888 7.3888 7.9311 7.9311 8.8772 8.8772 9.1119 9.1119 9.3367 9.3367 9.3503 9.3503 10.2710 10.2710 10.4136 10.4136 10.4960 10.4960 10.9031 10.9031 11.0055 11.0055 11.6308 11.6308 12.5820 12.5820 12.7583 12.7583 12.8464 12.8464 17.2602 17.2602 20.3832 20.3832 20.7953 20.7953 20.8482 20.8482 22.7283 22.7283 22.8988 22.8988 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 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 0.3333 ( 3134 PWs) bands (ev): -10.0586 -10.0586 -8.3825 -8.3825 -6.4865 -6.4865 -6.3846 -6.3846 -5.8674 -5.8674 -5.5610 -5.5610 -5.3149 -5.3149 -4.7449 -4.7449 1.4913 1.4913 1.7159 1.7159 3.9206 3.9206 4.3511 4.3511 4.5926 4.5926 4.7599 4.7599 5.3543 5.3543 6.4529 6.4529 7.0367 7.0367 7.2023 7.2023 7.6746 7.6746 8.8384 8.8384 8.9475 8.9475 9.1445 9.1445 9.2756 9.2756 9.7366 9.7366 10.4472 10.4472 10.7501 10.7501 10.8984 10.8984 11.3236 11.3236 11.6379 11.6379 12.4271 12.4271 12.4759 12.4759 12.7779 12.7779 18.3651 18.3651 19.5742 19.5742 20.1785 20.1785 20.1998 20.1998 22.6985 22.6985 22.9055 22.9055 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 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 0.0000-0.5000 ( 3178 PWs) bands (ev): -9.3258 -9.3258 -9.3258 -9.3258 -6.1692 -6.1692 -6.1692 -6.1692 -5.9517 -5.9517 -5.9517 -5.9517 -5.0262 -5.0262 -5.0262 -5.0262 1.4034 1.4034 1.4034 1.4034 4.4740 4.4740 4.4740 4.4740 5.0238 5.0238 5.0238 5.0238 6.0567 6.0567 6.0567 6.0567 6.7506 6.7506 6.7506 6.7506 7.6506 7.6506 7.6506 7.6506 9.7295 9.7295 9.7295 9.7295 9.8567 9.8567 9.8567 9.8567 10.0079 10.0079 10.0079 10.0079 11.1034 11.1034 11.1034 11.1034 12.0196 12.0196 12.0196 12.0196 12.6447 12.6447 12.6447 12.6447 19.3944 19.3944 19.3944 19.3944 19.5210 19.5210 19.5210 19.5210 22.8758 22.8758 22.8758 22.8758 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 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 0.1667 0.1667 ( 3135 PWs) bands (ev): -10.3621 -10.3621 -7.2736 -7.2736 -7.2591 -7.2591 -6.6113 -6.6113 -5.6389 -5.6389 -5.5655 -5.5655 -5.3897 -5.3897 -4.5959 -4.5959 1.8744 1.8744 2.4487 2.4487 2.5418 2.5418 4.2422 4.2422 4.5250 4.5250 4.9451 4.9451 5.0503 5.0503 5.7994 5.7994 7.0331 7.0331 7.5463 7.5463 7.9992 7.9992 8.9045 8.9045 8.9453 8.9453 9.2919 9.2919 9.9102 9.9102 10.0526 10.0526 10.3043 10.3043 10.3876 10.3876 10.5455 10.5455 11.2930 11.2930 11.4556 11.4556 12.4668 12.4668 12.7256 12.7256 12.7838 12.7838 17.7013 17.7013 20.2856 20.2856 20.3298 20.3298 20.6166 20.6166 22.6716 22.6716 22.9455 22.9456 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 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 0.1667 0.3333 ( 3137 PWs) bands (ev): -9.9073 -9.9073 -8.2465 -8.2465 -6.9650 -6.9650 -6.3059 -6.3059 -6.0193 -6.0193 -5.4948 -5.4948 -5.3586 -5.3586 -4.7743 -4.7743 1.7062 1.7062 2.0300 2.0300 3.5030 3.5030 4.3595 4.3595 4.7169 4.7169 4.7732 4.7732 5.3651 5.3651 6.6945 6.6945 6.9058 6.9058 7.4521 7.4521 8.0751 8.0751 8.6192 8.6192 9.0440 9.0440 9.1566 9.1566 9.4569 9.4569 10.0919 10.0919 10.3560 10.3560 10.3752 10.3752 10.5275 10.5275 11.0310 11.0310 11.6416 11.6416 12.3849 12.3849 12.4623 12.4623 12.7124 12.7124 18.6047 18.6047 19.6169 19.6169 20.0449 20.0449 20.1202 20.1202 22.6249 22.6249 22.8354 22.8354 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 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 0.1667-0.5000 ( 3126 PWs) bands (ev): -9.1804 -9.1804 -9.1804 -9.1804 -6.5137 -6.5137 -6.5137 -6.5137 -5.8799 -5.8799 -5.8799 -5.8799 -5.0571 -5.0571 -5.0571 -5.0571 1.7522 1.7522 1.7522 1.7522 4.4408 4.4408 4.4408 4.4408 4.4902 4.4902 4.4902 4.4902 6.2711 6.2711 6.2711 6.2711 7.2088 7.2088 7.2088 7.2088 7.9554 7.9554 7.9554 7.9554 9.4522 9.4522 9.4522 9.4522 9.9775 9.9775 9.9775 9.9775 9.9958 9.9958 9.9958 9.9958 10.6906 10.6906 10.6906 10.6906 12.0040 12.0040 12.0040 12.0040 12.5899 12.5899 12.5899 12.5899 19.4541 19.4541 19.4541 19.4541 19.6096 19.6096 19.6096 19.6096 22.8365 22.8365 22.8365 22.8365 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 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 0.3333 0.3333 ( 3145 PWs) bands (ev): -9.4628 -9.4628 -7.8677 -7.8677 -7.8530 -7.8530 -6.5642 -6.5642 -6.0897 -6.0897 -5.5281 -5.5281 -5.3168 -5.3168 -4.8856 -4.8856 1.9336 1.9336 2.7613 2.7613 2.8245 2.8245 4.3731 4.3731 5.0781 5.0781 5.2300 5.2300 5.3803 5.3803 6.9981 6.9981 7.1781 7.1781 7.3529 7.3529 7.9960 7.9960 8.6512 8.6512 8.9558 8.9558 9.4199 9.4199 9.7088 9.7088 9.7479 9.7479 9.8804 9.8804 10.2509 10.2509 10.5241 10.5241 10.9786 10.9786 11.7011 11.7011 12.2868 12.2868 12.2905 12.2905 12.4246 12.4246 19.0342 19.0342 19.6182 19.6182 19.6692 19.6692 19.9161 19.9161 22.6412 22.6412 22.9899 22.9899 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 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 0.3333-0.5000 ( 3136 PWs) bands (ev): -8.7552 -8.7552 -8.7552 -8.7552 -7.2763 -7.2763 -7.2763 -7.2763 -5.6849 -5.6849 -5.6849 -5.6849 -5.1936 -5.1936 -5.1936 -5.1936 2.3771 2.3771 2.3771 2.3771 3.6302 3.6302 3.6302 3.6302 4.9352 4.9352 4.9352 4.9352 6.4626 6.4626 6.4626 6.4626 7.8901 7.8901 7.8901 7.8901 8.3610 8.3610 8.3610 8.3610 9.1376 9.1376 9.1376 9.1376 9.1872 9.1872 9.1872 9.1872 10.1492 10.1492 10.1492 10.1492 10.6048 10.6048 10.6048 10.6048 11.9778 11.9778 11.9778 11.9778 12.3493 12.3493 12.3493 12.3493 19.4896 19.4896 19.4896 19.4896 19.7077 19.7077 19.7077 19.7077 22.8686 22.8686 22.8687 22.8687 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 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 = 0.0000-0.5000-0.5000 ( 3136 PWs) bands (ev): -8.0901 -8.0901 -8.0901 -8.0901 -8.0897 -8.0897 -8.0897 -8.0897 -5.4318 -5.4318 -5.4318 -5.4318 -5.4232 -5.4232 -5.4232 -5.4232 2.9221 2.9221 2.9221 2.9221 2.9390 2.9390 2.9390 2.9390 5.9975 5.9975 5.9975 5.9975 6.0201 6.0201 6.0201 6.0201 8.0719 8.0719 8.0719 8.0719 8.0793 8.0793 8.0793 8.0793 9.0125 9.0125 9.0125 9.0125 9.0235 9.0235 9.0235 9.0235 10.5036 10.5036 10.5036 10.5036 10.5078 10.5078 10.5078 10.5078 12.0512 12.0512 12.0512 12.0512 12.0554 12.0554 12.0554 12.0554 19.6023 19.6023 19.6023 19.6023 19.6062 19.6062 19.6062 19.6062 23.0444 23.0444 23.0444 23.0446 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 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 = 0.1667 0.1667 0.1667 ( 3128 PWs) bands (ev): -10.2088 -10.2088 -7.1588 -7.1588 -7.1501 -7.1501 -7.1500 -7.1500 -5.5542 -5.5542 -5.5532 -5.5532 -5.5046 -5.5046 -4.6430 -4.6430 2.1324 2.1324 2.1416 2.1416 2.7258 2.7258 4.1850 4.1850 4.8732 4.8732 4.9068 4.9068 5.6333 5.6333 5.6417 5.6417 6.6547 6.6547 7.8325 7.8325 7.8632 7.8632 8.9260 8.9260 9.3628 9.3628 9.4088 9.4088 9.4649 9.4649 10.0393 10.0393 10.0500 10.0500 10.6101 10.6101 10.6106 10.6106 11.0298 11.0298 11.3876 11.3876 12.3668 12.3668 12.7050 12.7050 12.7194 12.7194 18.0474 18.0474 20.1793 20.1793 20.2093 20.2093 20.2874 20.2874 22.4566 22.4566 22.9787 22.9788 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 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 = 0.1667 0.1667 0.3333 ( 3129 PWs) bands (ev): -9.7573 -9.7573 -8.1162 -8.1162 -6.8516 -6.8516 -6.8125 -6.8125 -5.9217 -5.9217 -5.7991 -5.7991 -5.3242 -5.3242 -4.7912 -4.7912 1.9196 1.9196 2.2325 2.2325 3.2756 3.2756 4.2464 4.2464 5.0328 5.0328 5.4353 5.4353 5.6634 5.6634 6.2325 6.2325 6.5089 6.5089 7.4379 7.4379 8.2435 8.2435 8.5703 8.5703 9.0333 9.0333 9.4094 9.4094 9.6691 9.6691 9.8711 9.8711 10.0006 10.0006 10.5395 10.5395 10.6984 10.6984 10.8309 10.8309 11.6503 11.6503 12.2527 12.2527 12.4050 12.4050 12.5861 12.5861 18.7502 18.7502 19.6434 19.6434 19.9159 19.9159 19.9664 19.9664 22.5463 22.5463 22.7421 22.7421 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 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 = 0.1667 0.1667-0.5000 ( 3150 PWs) bands (ev): -9.0373 -9.0373 -9.0369 -9.0369 -6.4368 -6.4368 -6.4313 -6.4313 -6.2848 -6.2848 -6.2810 -6.2810 -5.0470 -5.0470 -5.0406 -5.0406 1.9886 1.9886 1.9978 1.9978 3.9539 3.9539 3.9631 3.9631 5.3474 5.3474 5.3678 5.3678 6.3242 6.3242 6.3391 6.3391 6.8776 6.8776 6.8854 6.8854 7.8393 7.8393 7.8462 7.8462 9.5748 9.5748 9.5910 9.5910 9.6896 9.6896 9.7080 9.7080 10.3313 10.3313 10.3405 10.3405 10.6460 10.6460 10.6570 10.6570 11.9634 11.9634 11.9640 11.9640 12.4000 12.4000 12.4011 12.4011 19.4076 19.4076 19.4093 19.4093 19.6157 19.6157 19.6158 19.6158 22.6615 22.6615 22.7610 22.7610 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 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 = 0.1667 0.3333 0.3333 ( 3145 PWs) bands (ev): -9.3163 -9.3163 -7.7390 -7.7390 -7.7275 -7.7275 -6.5697 -6.5697 -6.4062 -6.4062 -5.6617 -5.6617 -5.5722 -5.5722 -4.9713 -4.9713 2.2821 2.2821 2.7777 2.7777 3.1302 3.1302 4.2008 4.2008 5.3586 5.3586 5.5848 5.5848 5.7584 5.7584 6.4582 6.4582 6.9055 6.9055 7.7088 7.7088 8.0357 8.0357 8.4917 8.4917 8.6678 8.6678 9.1479 9.1479 9.6441 9.6441 9.8923 9.8923 10.0865 10.0865 10.4591 10.4591 10.5488 10.5488 10.8109 10.8109 11.6991 11.6991 12.0565 12.0565 12.2393 12.2393 12.3416 12.3416 19.0993 19.0993 19.6469 19.6469 19.6921 19.6921 19.8597 19.8597 22.5657 22.5657 22.7092 22.7092 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 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 = 0.1667 0.3333-0.5000 ( 3154 PWs) bands (ev): -8.6164 -8.6164 -8.6157 -8.6157 -7.1597 -7.1597 -7.1575 -7.1575 -6.0441 -6.0441 -6.0438 -6.0438 -5.3089 -5.3089 -5.3049 -5.3049 2.6511 2.6511 2.6573 2.6573 3.7060 3.7060 3.7122 3.7122 5.2896 5.2896 5.2996 5.2996 6.5735 6.5735 6.5863 6.5863 7.5498 7.5498 7.5746 7.5746 7.9851 7.9851 7.9904 7.9904 9.0313 9.0313 9.0536 9.0536 9.4096 9.4096 9.4142 9.4142 10.2970 10.2970 10.2972 10.2972 10.6299 10.6299 10.6325 10.6325 11.9133 11.9133 11.9148 11.9148 12.1731 12.1731 12.1751 12.1751 19.4537 19.4537 19.4537 19.4537 19.7623 19.7623 19.7624 19.7624 22.6436 22.6436 22.7127 22.7127 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 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 = 0.1667-0.5000-0.5000 ( 3124 PWs) bands (ev): -7.9601 -7.9601 -7.9583 -7.9583 -7.9582 -7.9582 -7.9577 -7.9577 -5.6847 -5.6847 -5.6812 -5.6812 -5.6758 -5.6758 -5.6756 -5.6756 3.1989 3.1989 3.2020 3.2020 3.2117 3.2117 3.2164 3.2164 6.1420 6.1420 6.1538 6.1538 6.1726 6.1726 6.1735 6.1735 7.7558 7.7558 7.7808 7.7808 7.7812 7.7812 7.7937 7.7937 9.0611 9.0611 9.0738 9.0738 9.0745 9.0745 9.0826 9.0826 10.5293 10.5293 10.5304 10.5304 10.5307 10.5307 10.5358 10.5358 11.9373 11.9373 11.9374 11.9374 11.9376 11.9376 11.9438 11.9438 19.6372 19.6372 19.6413 19.6413 19.6485 19.6485 19.6502 19.6502 22.8251 22.8251 22.9156 22.9156 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 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 = 0.3333 0.3333 0.3333 ( 3145 PWs) bands (ev): -8.8869 -8.8869 -7.3745 -7.3745 -7.3693 -7.3693 -7.3612 -7.3612 -6.1529 -6.1529 -6.1440 -6.1440 -6.1435 -6.1435 -5.2769 -5.2769 3.0122 3.0122 3.0228 3.0228 3.4759 3.4759 4.1903 4.1903 5.9538 5.9538 5.9969 5.9969 6.0322 6.0322 6.5254 6.5254 6.5583 6.5583 7.7601 7.7601 7.9901 7.9901 8.0072 8.0072 8.6096 8.6096 8.6507 8.6507 9.6039 9.6039 10.1290 10.1290 10.1446 10.1446 10.3193 10.3193 10.7128 10.7128 10.7172 10.7172 11.6390 11.6390 11.7197 11.7197 12.0444 12.0444 12.0543 12.0543 19.2882 19.2882 19.7265 19.7265 19.7526 19.7526 19.8676 19.8676 22.4228 22.4228 22.6396 22.6406 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 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 = 0.3333 0.3333-0.5000 ( 3150 PWs) bands (ev): -8.2111 -8.2111 -8.2098 -8.2098 -6.9086 -6.9086 -6.9036 -6.9036 -6.6931 -6.6931 -6.6926 -6.6926 -5.7236 -5.7236 -5.7185 -5.7185 3.2701 3.2701 3.2794 3.2794 3.8761 3.8761 3.8778 3.8778 6.1065 6.1065 6.1138 6.1138 6.5693 6.5693 6.6050 6.6050 7.0474 7.0474 7.0622 7.0622 7.5925 7.5925 7.5974 7.5974 8.8970 8.8970 8.9191 8.9191 9.7258 9.7258 9.7273 9.7273 10.2708 10.2708 10.2850 10.2850 10.6017 10.6017 10.6070 10.6070 11.7008 11.7008 11.7037 11.7037 11.8256 11.8256 11.8287 11.8287 19.5889 19.5889 19.5897 19.5897 19.8731 19.8731 19.8734 19.8734 22.4216 22.4216 22.5162 22.5162 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 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 = 0.3333-0.5000-0.5000 ( 3140 PWs) bands (ev): -7.5837 -7.5837 -7.5796 -7.5796 -7.5795 -7.5795 -7.5788 -7.5788 -6.2848 -6.2848 -6.2801 -6.2801 -6.2781 -6.2781 -6.2779 -6.2779 3.7936 3.7936 3.7943 3.7943 3.7984 3.7984 3.8023 3.8023 6.4619 6.4619 6.4773 6.4773 6.4935 6.4935 6.4963 6.4963 7.1509 7.1509 7.1754 7.1754 7.1830 7.1830 7.2136 7.2136 9.3388 9.3388 9.3532 9.3532 9.3544 9.3544 9.3618 9.3618 10.3822 10.3822 10.3827 10.3827 10.3836 10.3836 10.3906 10.3906 11.6190 11.6190 11.6214 11.6214 11.6225 11.6225 11.6257 11.6257 19.8410 19.8410 19.8423 19.8423 19.8519 19.8519 19.8521 19.8521 22.4803 22.4807 22.6433 22.6497 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 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 =-0.5000-0.5000-0.5000 ( 3112 PWs) bands (ev): -7.1101 -7.1101 -7.0994 -7.0994 -7.0994 -7.0994 -7.0994 -7.0994 -6.8621 -6.8621 -6.8621 -6.8621 -6.8621 -6.8621 -6.8621 -6.8621 4.1321 4.1321 4.1364 4.1364 4.1364 4.1364 4.1364 4.1364 6.5524 6.5524 6.5524 6.5524 6.5524 6.5524 6.5597 6.5597 6.9458 6.9458 6.9458 6.9458 6.9458 6.9458 7.0075 7.0075 9.7799 9.7799 9.7967 9.7967 9.7967 9.7967 9.7967 9.7967 9.9794 9.9794 9.9794 9.9794 9.9794 9.9794 9.9947 9.9947 11.4238 11.4238 11.4297 11.4297 11.4297 11.4297 11.4297 11.4297 20.0123 20.0123 20.0225 20.0225 20.0225 20.0225 20.0225 20.0225 22.3080 22.3081 22.5035 22.5035 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 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 0.3333 0.1667 ( 3137 PWs) bands (ev): -9.9074 -9.9074 -8.2506 -8.2506 -6.9128 -6.9128 -6.3817 -6.3817 -5.8994 -5.8994 -5.7649 -5.7649 -5.2021 -5.2021 -4.7384 -4.7384 1.6080 1.6080 2.0237 2.0237 3.3563 3.3563 4.2709 4.2709 5.2277 5.2277 5.2885 5.2885 5.4366 5.4366 6.3151 6.3151 6.4522 6.4522 7.0284 7.0284 8.1269 8.1269 8.9144 8.9144 8.9315 8.9315 9.4175 9.4175 9.7058 9.7058 9.7223 9.7223 9.9365 9.9365 10.6639 10.6639 10.7368 10.7368 11.2304 11.2304 11.6464 11.6464 12.3604 12.3604 12.4536 12.4536 12.6236 12.6236 18.5588 18.5588 19.6197 19.6197 19.9330 19.9330 20.0783 20.0783 22.6292 22.6292 22.9564 22.9564 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 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 = 0.0000-0.5000 0.1667 ( 3126 PWs) bands (ev): -9.1814 -9.1814 -9.1811 -9.1811 -6.4083 -6.4083 -6.4079 -6.4079 -6.0701 -6.0701 -6.0687 -6.0687 -4.9617 -4.9617 -4.9543 -4.9543 1.6292 1.6292 1.6392 1.6392 4.1063 4.1063 4.1165 4.1165 5.5865 5.5865 5.6316 5.6316 6.1684 6.1684 6.1729 6.1729 6.4854 6.4854 6.4866 6.4866 7.6905 7.6905 7.6991 7.6991 9.5970 9.5970 9.6200 9.6200 9.8158 9.8158 9.8253 9.8253 10.3504 10.3504 10.3597 10.3597 10.9192 10.9192 10.9241 10.9241 11.9818 11.9818 11.9829 11.9829 12.4661 12.4661 12.4703 12.4703 19.3461 19.3461 19.3545 19.3545 19.5395 19.5395 19.5475 19.5475 22.7204 22.7204 22.8298 22.8298 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 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 = 0.0000-0.5000 0.3333 ( 3136 PWs) bands (ev): -8.7580 -8.7580 -8.7576 -8.7576 -7.2533 -7.2533 -7.2532 -7.2532 -5.8032 -5.8032 -5.7971 -5.7971 -5.0914 -5.0914 -5.0821 -5.0821 2.1947 2.1947 2.2104 2.2104 3.6415 3.6415 3.6503 3.6503 5.5987 5.5987 5.6256 5.6256 6.5093 6.5093 6.5282 6.5282 7.2498 7.2498 7.2563 7.2563 7.5166 7.5166 7.5233 7.5233 9.5009 9.5009 9.5421 9.5421 9.6060 9.6060 9.6076 9.6076 10.4920 10.4920 10.4923 10.4923 10.5566 10.5566 10.5578 10.5578 11.9407 11.9407 11.9416 11.9416 12.2194 12.2194 12.2268 12.2268 19.4095 19.4095 19.4149 19.4149 19.6213 19.6213 19.6322 19.6322 22.8053 22.8053 22.9203 22.9203 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 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 =-0.1667-0.5000 0.3333 ( 3154 PWs) bands (ev): -8.6181 -8.6181 -8.6175 -8.6175 -7.1391 -7.1391 -7.1386 -7.1386 -6.1027 -6.1027 -6.0977 -6.0977 -5.2673 -5.2673 -5.2594 -5.2594 2.5550 2.5550 2.5691 2.5691 3.6871 3.6871 3.6915 3.6915 5.9083 5.9083 5.9378 5.9378 6.4424 6.4424 6.4584 6.4584 7.0257 7.0257 7.0317 7.0317 7.6928 7.6928 7.6938 7.6938 9.1269 9.1269 9.1522 9.1522 9.8206 9.8206 9.8302 9.8302 10.3112 10.3112 10.3182 10.3182 10.6549 10.6549 10.6583 10.6583 11.8814 11.8814 11.8815 11.8815 12.1064 12.1064 12.1116 12.1116 19.4642 19.4642 19.4663 19.4663 19.6681 19.6681 19.6738 19.6738 22.6566 22.6566 22.7611 22.7611 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 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 14.6292 ev ! total energy = -305.82431114 Ry Harris-Foulkes estimate = -305.82431114 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -4.55583020 Ry hartree contribution = 58.43382894 Ry xc contribution = -89.13099958 Ry ewald contribution = -270.57131030 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file GeO2.save init_run : 1.17s CPU 1.22s WALL ( 1 calls) electrons : 65.69s CPU 66.85s WALL ( 1 calls) Called by init_run: wfcinit : 1.09s CPU 1.12s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 58.54s CPU 59.52s WALL ( 18 calls) sum_band : 6.86s CPU 6.97s WALL ( 18 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 19 calls) v_h : 0.01s CPU 0.01s WALL ( 19 calls) v_xc : 0.05s CPU 0.06s WALL ( 19 calls) newd : 0.18s CPU 0.18s WALL ( 19 calls) mix_rho : 0.04s CPU 0.05s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.11s WALL ( 888 calls) cegterg : 57.52s CPU 58.40s WALL ( 432 calls) Called by sum_band: sum_band:bec : 0.45s CPU 0.45s WALL ( 432 calls) addusdens : 0.10s CPU 0.11s WALL ( 18 calls) Called by *egterg: h_psi : 34.26s CPU 34.99s WALL ( 1700 calls) s_psi : 1.87s CPU 1.78s WALL ( 1700 calls) g_psi : 0.08s CPU 0.07s WALL ( 1244 calls) cdiaghg : 16.84s CPU 16.88s WALL ( 1676 calls) cegterg:over : 2.04s CPU 2.09s WALL ( 1244 calls) cegterg:upda : 1.24s CPU 1.37s WALL ( 1244 calls) cegterg:last : 0.66s CPU 0.65s WALL ( 466 calls) cdiaghg:chol : 0.99s CPU 0.99s WALL ( 1676 calls) cdiaghg:inve : 0.55s CPU 0.65s WALL ( 1676 calls) cdiaghg:para : 1.22s CPU 1.19s WALL ( 3352 calls) Called by h_psi: h_psi:vloc : 29.58s CPU 30.19s WALL ( 1700 calls) h_psi:vnl : 4.62s CPU 4.70s WALL ( 1700 calls) add_vuspsi : 1.90s CPU 2.02s WALL ( 1700 calls) General routines calbec : 3.44s CPU 3.44s WALL ( 2132 calls) fft : 0.12s CPU 0.13s WALL ( 573 calls) ffts : 0.03s CPU 0.02s WALL ( 148 calls) fftw : 32.63s CPU 33.20s WALL ( 443916 calls) interpolate : 0.06s CPU 0.06s WALL ( 148 calls) Parallel routines fft_scatter : 12.15s CPU 12.39s WALL ( 444637 calls) PWSCF : 1m 8.86s CPU 1m10.90s WALL This run was terminated on: 18:53:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=