Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 20:36:29 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 74 29 8 4077 1005 152 Max 75 30 9 4081 1023 159 Sum 5369 2101 593 293627 72935 11067 bravais-lattice index = 14 lattice parameter (alat) = 12.5824 a.u. unit-cell volume = 1991.9874 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 424.0000 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)= 12.582363 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Sb 5.00 121.76000 Sb( 1.00) Au 11.00 196.96660 Au( 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= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 293627 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 72935 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 260, 100) NL pseudopotentials 0.81 Mb ( 130, 408) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 4078) G-vector shells 0.01 Mb ( 1006) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.59 Mb ( 260, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 1.25 Mb ( 408, 2, 100) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 83.99489, renormalised to 84.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 48.7 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.58E-04, avg # of iterations = 2.2 total cpu time spent up to now is 14.5 secs total energy = -499.31444349 Ry Harris-Foulkes estimate = -499.90797973 Ry estimated scf accuracy < 0.80538214 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.59E-04, avg # of iterations = 3.4 total cpu time spent up to now is 21.0 secs total energy = -499.46795142 Ry Harris-Foulkes estimate = -500.14339783 Ry estimated scf accuracy < 1.41375074 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.59E-04, avg # of iterations = 2.0 total cpu time spent up to now is 26.2 secs total energy = -499.71987792 Ry Harris-Foulkes estimate = -499.72187786 Ry estimated scf accuracy < 0.00691911 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 8.24E-06, avg # of iterations = 6.4 total cpu time spent up to now is 35.3 secs total energy = -499.73266549 Ry Harris-Foulkes estimate = -499.73546889 Ry estimated scf accuracy < 0.00878058 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-06, avg # of iterations = 2.0 total cpu time spent up to now is 39.7 secs total energy = -499.73240720 Ry Harris-Foulkes estimate = -499.73324032 Ry estimated scf accuracy < 0.00157824 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-06, avg # of iterations = 6.4 total cpu time spent up to now is 47.4 secs total energy = -499.73298854 Ry Harris-Foulkes estimate = -499.73312804 Ry estimated scf accuracy < 0.00033409 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-07, avg # of iterations = 2.0 total cpu time spent up to now is 52.5 secs total energy = -499.73304499 Ry Harris-Foulkes estimate = -499.73304684 Ry estimated scf accuracy < 0.00000564 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.71E-09, avg # of iterations = 4.0 total cpu time spent up to now is 60.5 secs total energy = -499.73305109 Ry Harris-Foulkes estimate = -499.73305117 Ry estimated scf accuracy < 0.00000050 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-10, avg # of iterations = 1.2 total cpu time spent up to now is 64.8 secs total energy = -499.73305095 Ry Harris-Foulkes estimate = -499.73305110 Ry estimated scf accuracy < 0.00000034 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-10, avg # of iterations = 2.0 total cpu time spent up to now is 69.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9093 PWs) bands (ev): -3.0178 -3.0178 -1.0827 -1.0827 -1.0827 -1.0827 -1.0724 -1.0724 0.3505 0.3505 0.4114 0.4114 0.4114 0.4114 1.7309 1.7309 2.6459 2.6459 2.6459 2.6459 2.8218 2.8218 2.8218 2.8218 2.9415 2.9415 3.2879 3.2879 3.2922 3.2922 3.2922 3.2922 3.5633 3.5633 3.9266 3.9266 3.9684 3.9684 3.9684 3.9684 4.2729 4.2729 4.2729 4.2729 4.5540 4.5540 4.5540 4.5540 4.6995 4.6995 4.7784 4.7784 4.7784 4.7784 5.0297 5.0297 5.3491 5.3491 5.3742 5.3742 5.3742 5.3742 5.7359 5.7359 5.7929 5.7929 5.7929 5.7929 5.9880 5.9880 5.9880 5.9880 7.0935 7.0935 8.0357 8.0357 8.0357 8.0357 8.0359 8.0359 8.1345 8.1345 8.6092 8.6092 8.6092 8.6092 10.2301 10.2301 11.3187 11.3187 11.3187 11.3187 11.5247 11.5247 12.4399 12.4399 12.7653 12.7653 12.7653 12.7654 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 0.0000 0.0000 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 0.2500 ( 9134 PWs) bands (ev): -2.8146 -2.8146 -1.4828 -1.4828 -0.9795 -0.9795 -0.9646 -0.9646 0.3174 0.3174 0.3755 0.3755 0.3990 0.3990 1.1696 1.1696 2.7143 2.7143 2.7853 2.7853 2.8728 2.8728 2.9827 2.9827 3.0504 3.0504 3.3030 3.3030 3.3223 3.3223 3.5007 3.5007 3.6163 3.6163 3.7742 3.7742 3.8982 3.8982 3.9532 3.9532 4.0815 4.0815 4.1975 4.1975 4.3972 4.3972 4.5301 4.5301 4.6198 4.6198 4.6939 4.6939 4.7894 4.7894 4.9111 4.9111 5.2047 5.2047 5.2239 5.2239 5.3044 5.3044 5.6718 5.6718 6.0014 6.0014 6.1255 6.1255 6.5014 6.5014 6.6809 6.6809 7.2118 7.2118 7.7298 7.7298 7.9468 7.9468 8.4569 8.4569 8.6278 8.6278 8.6844 8.6844 9.0102 9.0102 10.1086 10.1086 10.8713 10.8713 11.4693 11.4693 11.7980 11.7980 11.8924 11.8924 12.0604 12.0604 12.5002 12.5002 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 0.0000 0.0000 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 ( 9122 PWs) bands (ev): -2.2423 -2.2423 -2.2423 -2.2423 -0.8421 -0.8421 -0.8421 -0.8421 0.3560 0.3560 0.3560 0.3560 0.5276 0.5276 0.5276 0.5276 2.8042 2.8042 2.8042 2.8042 3.0065 3.0065 3.0065 3.0065 3.1284 3.1284 3.1284 3.1284 3.4117 3.4117 3.4117 3.4117 3.5845 3.5845 3.5845 3.5845 3.8467 3.8467 3.8467 3.8467 4.2184 4.2184 4.2184 4.2184 4.4432 4.4432 4.4432 4.4432 4.6548 4.6548 4.6548 4.6548 4.8800 4.8800 4.8800 4.8800 5.1269 5.1269 5.1269 5.1269 5.5778 5.5778 5.5778 5.5778 6.3500 6.3500 6.3500 6.3500 6.9351 6.9351 6.9351 6.9351 7.2788 7.2788 7.2788 7.2788 8.1482 8.1482 8.1482 8.1482 9.1792 9.1792 9.1792 9.1792 9.9601 9.9601 9.9601 9.9601 10.5702 10.5702 10.5702 10.5702 11.6752 11.6752 11.6752 11.6752 12.1648 12.1648 12.1648 12.1648 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 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2500 ( 9158 PWs) bands (ev): -2.6138 -2.6138 -1.3303 -1.3303 -1.3211 -1.3211 -0.9037 -0.9037 0.1976 0.1976 0.2195 0.2195 0.4536 0.4536 0.8105 0.8105 2.7567 2.7567 2.8626 2.8626 2.8713 2.8713 2.9780 2.9780 3.0522 3.0522 3.2867 3.2867 3.4524 3.4524 3.5302 3.5302 3.6665 3.6665 3.7703 3.7703 3.8269 3.8269 4.0215 4.0215 4.0741 4.0741 4.2491 4.2491 4.3947 4.3947 4.5131 4.5131 4.5525 4.5525 4.6844 4.6844 4.7910 4.7910 4.9434 4.9434 5.0480 5.0480 5.0932 5.0932 5.4669 5.4669 5.6133 5.6133 6.1479 6.1479 6.2289 6.2289 6.6581 6.6581 7.2504 7.2504 7.3212 7.3212 7.5195 7.5195 8.1782 8.1782 8.6289 8.6289 8.9030 8.9030 9.2256 9.2256 9.3279 9.3279 10.3777 10.3777 10.4886 10.4886 10.6593 10.6593 11.3244 11.3244 11.5721 11.5721 11.9331 11.9331 12.2210 12.2210 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 0.9995 0.9995 0.0000 0.0000 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 0.2500-0.5000 ( 9158 PWs) bands (ev): -2.0509 -2.0509 -2.0509 -2.0509 -0.9928 -0.9928 -0.9928 -0.9928 0.2646 0.2646 0.2646 0.2646 0.3252 0.3252 0.3252 0.3252 2.8279 2.8279 2.8279 2.8279 2.9140 2.9140 2.9140 2.9140 3.1586 3.1586 3.1586 3.1586 3.4728 3.4728 3.4728 3.4728 3.7162 3.7162 3.7162 3.7162 3.8944 3.8944 3.8944 3.8944 4.2495 4.2495 4.2495 4.2495 4.4459 4.4459 4.4459 4.4459 4.6636 4.6636 4.6636 4.6636 4.8369 4.8369 4.8369 4.8369 5.2470 5.2470 5.2470 5.2470 5.3545 5.3545 5.3545 5.3545 6.2645 6.2645 6.2645 6.2645 7.2154 7.2154 7.2154 7.2154 8.0274 8.0274 8.0274 8.0274 8.1889 8.1889 8.1889 8.1889 9.4612 9.4612 9.4612 9.4612 9.7009 9.7009 9.7009 9.7009 10.4099 10.4099 10.4099 10.4099 10.9475 10.9475 10.9475 10.9475 12.0189 12.0189 12.0189 12.0189 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 0.0919 0.0919 0.0919 0.0919 0.0000 0.0000 0.0000 0.0000 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 ( 9124 PWs) bands (ev): -1.5367 -1.5367 -1.5367 -1.5367 -1.5339 -1.5339 -1.5339 -1.5339 0.2060 0.2060 0.2060 0.2060 0.2273 0.2273 0.2273 0.2273 2.8412 2.8412 2.8412 2.8412 2.8520 2.8520 2.8520 2.8520 3.2495 3.2495 3.2495 3.2495 3.3080 3.3080 3.3080 3.3080 3.7214 3.7214 3.7214 3.7214 3.9043 3.9043 3.9043 3.9043 4.3299 4.3299 4.3299 4.3299 4.4065 4.4065 4.4065 4.4065 4.7395 4.7395 4.7395 4.7395 4.7472 4.7472 4.7472 4.7472 5.3817 5.3817 5.3817 5.3817 5.4224 5.4224 5.4224 5.4224 7.0046 7.0046 7.0046 7.0046 7.0269 7.0269 7.0269 7.0269 8.0197 8.0197 8.0197 8.0197 8.1048 8.1048 8.1048 8.1048 9.8930 9.8930 9.8930 9.8930 10.0123 10.0123 10.0123 10.0123 10.3395 10.3395 10.3395 10.3395 10.3935 10.3935 10.3935 10.3935 12.0234 12.0235 12.0237 12.0248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 9183 PWs) bands (ev): -2.4156 -2.4156 -1.2137 -1.2137 -1.1707 -1.1707 -1.1681 -1.1681 0.0379 0.0379 0.0446 0.0446 0.4114 0.4114 0.5162 0.5162 2.7438 2.7438 2.8337 2.8337 2.8711 2.8711 2.8934 2.8934 3.0657 3.0657 3.2575 3.2575 3.3300 3.3300 3.4851 3.4851 3.7030 3.7030 3.7621 3.7621 3.7988 3.7988 4.0715 4.0715 4.2431 4.2431 4.2698 4.2698 4.4194 4.4194 4.4830 4.4830 4.6170 4.6170 4.7723 4.7723 4.7924 4.7924 4.9269 4.9269 5.2070 5.2070 5.3254 5.3254 5.5319 5.5319 5.9524 5.9524 6.5531 6.5531 6.6204 6.6204 6.7919 6.7919 6.8723 6.8723 6.9475 6.9475 7.7855 7.7855 8.1756 8.1756 8.2493 8.2493 9.0833 9.0833 9.8523 9.8523 9.9133 9.9133 10.1162 10.1162 10.4330 10.4330 10.4917 10.4917 11.2910 11.2910 11.4946 11.4946 11.5625 11.5625 11.8592 11.8592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 9182 PWs) bands (ev): -1.8660 -1.8660 -1.8641 -1.8641 -0.9855 -0.9855 -0.9775 -0.9775 -0.1281 -0.1281 -0.1210 -0.1210 0.2764 0.2764 0.3046 0.3046 2.7347 2.7347 2.7645 2.7645 2.8359 2.8359 2.8644 2.8644 3.0820 3.0820 3.1228 3.1228 3.3011 3.3011 3.3307 3.3307 3.7178 3.7178 3.7849 3.7849 3.9480 3.9480 4.0136 4.0136 4.2793 4.2793 4.3971 4.3971 4.4595 4.4595 4.5065 4.5065 4.7264 4.7264 4.7628 4.7628 4.8420 4.8420 4.8770 4.8770 5.4688 5.4688 5.4815 5.4815 5.7978 5.7978 5.8275 5.8275 6.6888 6.6888 6.6941 6.6941 7.1443 7.1443 7.2266 7.2266 7.6049 7.6049 7.6091 7.6091 7.9669 7.9669 8.0042 8.0042 9.3452 9.3452 9.3811 9.3811 9.9426 9.9426 10.0574 10.0574 10.3627 10.3627 10.3950 10.3950 11.1661 11.1661 11.1775 11.1775 11.8744 11.8744 11.9634 11.9635 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 0.9980 0.9980 0.9732 0.9732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 9160 PWs) bands (ev): -1.3795 -1.3795 -1.3719 -1.3719 -1.3718 -1.3718 -1.3711 -1.3711 -0.0828 -0.0828 -0.0765 -0.0765 -0.0697 -0.0697 -0.0628 -0.0628 2.7344 2.7344 2.7357 2.7357 2.7384 2.7384 2.8132 2.8132 3.0726 3.0726 3.1000 3.1000 3.1077 3.1077 3.1503 3.1503 3.7678 3.7678 3.9179 3.9179 3.9659 3.9659 3.9920 3.9920 4.3996 4.3996 4.4261 4.4261 4.5019 4.5019 4.5227 4.5227 4.8008 4.8008 4.8451 4.8451 4.8482 4.8482 4.8939 4.8939 5.9432 5.9432 5.9664 5.9664 5.9987 5.9987 6.0774 6.0774 6.8824 6.8824 6.9330 6.9330 6.9859 6.9859 6.9880 6.9880 7.9852 7.9852 8.0733 8.0733 8.1365 8.1365 8.1396 8.1396 9.0154 9.0154 9.0866 9.0866 9.0995 9.0995 9.1349 9.1349 10.8161 10.8161 10.8290 10.8290 10.8656 10.8656 10.9202 10.9202 11.8315 11.8315 11.8586 11.8586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 ( 9104 PWs) bands (ev): -1.1152 -1.1152 -1.0986 -1.0986 -1.0986 -1.0986 -1.0986 -1.0986 -0.4673 -0.4673 -0.4673 -0.4673 -0.4673 -0.4673 -0.4584 -0.4584 2.6332 2.6332 2.6332 2.6332 2.6332 2.6332 2.7948 2.7948 2.9190 2.9190 3.0724 3.0724 3.0724 3.0724 3.0724 3.0724 3.8469 3.8469 4.0230 4.0230 4.0230 4.0230 4.0230 4.0230 4.4866 4.4866 4.4866 4.4866 4.4866 4.4866 4.5802 4.5802 4.9214 4.9214 4.9283 4.9283 4.9283 4.9283 4.9283 4.9283 6.2734 6.2734 6.4425 6.4425 6.4425 6.4425 6.4425 6.4425 7.6293 7.6293 7.6293 7.6293 7.6293 7.6293 7.6487 7.6487 7.6487 7.6487 7.6487 7.6487 7.7587 7.7587 8.1971 8.1971 8.2343 8.2343 8.4608 8.4608 8.4608 8.4608 8.4608 8.4608 10.7838 10.7838 10.7838 10.7838 10.7838 10.7839 10.8252 10.8253 11.1504 11.1504 11.1505 11.1507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 0.2500 ( 9158 PWs) bands (ev): -2.0526 -2.0526 -2.0513 -2.0513 -0.9824 -0.9824 -0.9759 -0.9759 0.0822 0.0822 0.0917 0.0917 0.4913 0.4913 0.5362 0.5362 2.8005 2.8005 2.8407 2.8407 2.8643 2.8643 2.9012 2.9012 3.1438 3.1438 3.1850 3.1850 3.4194 3.4194 3.4388 3.4388 3.6603 3.6603 3.7044 3.7044 3.8716 3.8716 4.0519 4.0519 4.1810 4.1810 4.3270 4.3270 4.4359 4.4359 4.4781 4.4781 4.6282 4.6282 4.6353 4.6353 4.8460 4.8460 4.8619 4.8619 5.1406 5.1406 5.2263 5.2263 5.3749 5.3749 5.4094 5.4094 6.6401 6.6401 6.6552 6.6552 7.0964 7.0964 7.1208 7.1208 7.6340 7.6340 7.6602 7.6602 8.0112 8.0112 8.0439 8.0439 9.4236 9.4236 9.4610 9.4610 9.9222 9.9222 9.9337 9.9337 10.5943 10.5943 10.7610 10.7610 11.3506 11.3506 11.4087 11.4087 11.8274 11.8274 11.8762 11.8762 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 0.6152 0.6152 0.0929 0.0929 0.0000 0.0000 0.0000 0.0000 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 9.4300 ev ! total energy = -499.73305100 Ry Harris-Foulkes estimate = -499.73305100 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -24.92821160 Ry hartree contribution = 75.60002757 Ry xc contribution = -225.17677096 Ry ewald contribution = -325.22774466 Ry smearing contrib. (-TS) = -0.00035134 Ry convergence has been achieved in 10 iterations Writing output data file Sb2Au.save init_run : 2.33s CPU 2.49s WALL ( 1 calls) electrons : 62.26s CPU 64.36s WALL ( 1 calls) Called by init_run: wfcinit : 1.78s CPU 1.83s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 51.10s CPU 51.64s WALL ( 11 calls) sum_band : 9.00s CPU 9.77s WALL ( 11 calls) v_of_rho : 0.15s CPU 0.16s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.14s CPU 0.15s WALL ( 11 calls) newd : 2.00s CPU 2.79s WALL ( 11 calls) mix_rho : 0.09s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.12s WALL ( 253 calls) cegterg : 48.74s CPU 49.19s WALL ( 121 calls) Called by sum_band: sum_band:bec : 1.72s CPU 1.69s WALL ( 121 calls) addusdens : 0.85s CPU 1.53s WALL ( 11 calls) Called by *egterg: h_psi : 32.39s CPU 32.86s WALL ( 508 calls) s_psi : 3.94s CPU 3.95s WALL ( 508 calls) g_psi : 0.04s CPU 0.04s WALL ( 376 calls) cdiaghg : 9.77s CPU 9.82s WALL ( 486 calls) cegterg:over : 1.74s CPU 1.74s WALL ( 376 calls) cegterg:upda : 1.06s CPU 1.03s WALL ( 376 calls) cegterg:last : 0.58s CPU 0.59s WALL ( 141 calls) cdiaghg:chol : 0.47s CPU 0.47s WALL ( 486 calls) cdiaghg:inve : 0.32s CPU 0.32s WALL ( 486 calls) cdiaghg:para : 0.58s CPU 0.64s WALL ( 972 calls) Called by h_psi: h_psi:vloc : 25.68s CPU 26.16s WALL ( 508 calls) h_psi:vnl : 6.65s CPU 6.64s WALL ( 508 calls) add_vuspsi : 3.56s CPU 3.55s WALL ( 508 calls) General routines calbec : 4.08s CPU 4.10s WALL ( 629 calls) fft : 0.41s CPU 0.42s WALL ( 335 calls) ffts : 0.03s CPU 0.03s WALL ( 88 calls) fftw : 28.04s CPU 28.68s WALL ( 168644 calls) interpolate : 0.13s CPU 0.13s WALL ( 88 calls) Parallel routines fft_scatter : 19.47s CPU 20.14s WALL ( 169067 calls) PWSCF : 1m 8.66s CPU 1m12.93s WALL This run was terminated on: 20:37:42 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=