Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:59: 0 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 81 57 16 3317 1990 304 Max 82 58 17 3322 2006 309 Sum 2941 2085 593 119513 71999 11019 bravais-lattice index = 14 lattice parameter (alat) = 10.7336 a.u. unit-cell volume = 1236.6349 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 320.0000 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)= 10.733644 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 S 6.00 32.06500 S( 1.00) Ir 17.00 192.21700 Ir( 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: 119513 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 71999 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.09 Mb ( 508, 140) NL pseudopotentials 1.58 Mb ( 254, 408) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3322) G-vector shells 0.00 Mb ( 621) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.34 Mb ( 508, 560) Each subspace H/S matrix 0.30 Mb ( 140, 140) Each matrix 1.74 Mb ( 408, 2, 140) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 115.99913, renormalised to 116.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 60.9 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.03E-04, avg # of iterations = 3.2 total cpu time spent up to now is 19.8 secs total energy = -1068.61323476 Ry Harris-Foulkes estimate = -1068.73049776 Ry estimated scf accuracy < 0.23865170 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 3.6 total cpu time spent up to now is 28.5 secs total energy = -1068.51894463 Ry Harris-Foulkes estimate = -1068.81673388 Ry estimated scf accuracy < 0.83152481 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 3.0 total cpu time spent up to now is 36.1 secs total energy = -1068.67969713 Ry Harris-Foulkes estimate = -1068.69266112 Ry estimated scf accuracy < 0.04375235 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.77E-05, avg # of iterations = 6.4 total cpu time spent up to now is 44.2 secs total energy = -1068.68533167 Ry Harris-Foulkes estimate = -1068.68554267 Ry estimated scf accuracy < 0.00057158 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-07, avg # of iterations = 8.2 total cpu time spent up to now is 55.1 secs total energy = -1068.68550086 Ry Harris-Foulkes estimate = -1068.68550105 Ry estimated scf accuracy < 0.00000578 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-09, avg # of iterations = 3.6 total cpu time spent up to now is 63.6 secs total energy = -1068.68550305 Ry Harris-Foulkes estimate = -1068.68550325 Ry estimated scf accuracy < 0.00000093 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.04E-10, avg # of iterations = 2.0 total cpu time spent up to now is 70.0 secs total energy = -1068.68550321 Ry Harris-Foulkes estimate = -1068.68550321 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-11, avg # of iterations = 2.6 total cpu time spent up to now is 77.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9045 PWs) bands (ev): -77.5342 -77.5342 -77.5341 -77.5341 -77.5341 -77.5341 -77.5341 -77.5341 -44.4107 -44.4107 -44.4103 -44.4103 -44.4103 -44.4103 -44.4083 -44.4083 -30.9784 -30.9784 -30.9784 -30.9784 -30.9715 -30.9715 -30.9715 -30.9715 -30.8897 -30.8897 -30.8849 -30.8849 -30.8820 -30.8820 -30.8820 -30.8820 -2.5081 -2.5081 -0.9509 -0.9509 -0.9509 -0.9509 -0.9496 -0.9496 1.6866 1.6866 1.8073 1.8073 1.8073 1.8073 2.7326 2.7326 6.8006 6.8006 6.8006 6.8006 6.8694 6.8694 8.0771 8.0771 8.0771 8.0771 8.1921 8.1921 8.3039 8.3039 8.3039 8.3039 8.5087 8.5087 8.6777 8.6777 8.6777 8.6777 8.8175 8.8175 8.8175 8.8175 8.8181 8.8181 8.9060 8.9060 9.2429 9.2429 9.2429 9.2429 10.8521 10.8521 11.1123 11.1123 11.1823 11.1823 11.1823 11.1823 11.4546 11.4546 11.4546 11.4546 11.8475 11.8475 11.8475 11.8475 11.9631 11.9631 12.4778 12.4778 12.4778 12.4778 12.7740 12.7740 12.7740 12.7740 12.9622 12.9622 13.0084 13.0084 14.4445 14.4445 15.9034 15.9034 15.9034 15.9034 16.0656 16.0656 16.2243 16.2243 16.2894 16.2894 16.2894 16.2894 18.1919 18.1919 18.1919 18.1919 18.8098 18.8098 18.8098 18.8098 18.8199 18.8199 19.6802 19.6802 20.1331 20.1331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 8954 PWs) bands (ev): -77.5342 -77.5342 -77.5341 -77.5341 -77.5341 -77.5341 -77.5341 -77.5341 -44.4104 -44.4104 -44.4101 -44.4101 -44.4100 -44.4100 -44.4086 -44.4086 -30.9777 -30.9777 -30.9776 -30.9776 -30.9721 -30.9721 -30.9720 -30.9720 -30.8887 -30.8887 -30.8849 -30.8849 -30.8827 -30.8827 -30.8823 -30.8823 -2.2925 -2.2925 -1.1692 -1.1692 -0.8639 -0.8639 -0.8587 -0.8587 1.6170 1.6170 1.7244 1.7244 1.7636 1.7636 2.3738 2.3738 6.8456 6.8456 6.9025 6.9025 6.9913 6.9913 7.4169 7.4169 7.6785 7.6785 7.8995 7.8995 8.1755 8.1755 8.2365 8.2365 8.4496 8.4496 8.5998 8.5998 8.7022 8.7022 8.9213 8.9213 8.9747 8.9747 9.1003 9.1003 9.3531 9.3531 9.9008 9.9008 10.0868 10.0868 10.2967 10.2967 10.3862 10.3862 11.3703 11.3703 11.5557 11.5557 11.7438 11.7438 11.8868 11.8868 11.9157 11.9157 12.0521 12.0521 12.2640 12.2640 12.4143 12.4143 12.5556 12.5556 12.6475 12.6475 12.8781 12.8781 13.0413 13.0413 13.1017 13.1017 14.9790 14.9790 15.5854 15.5854 15.8252 15.8252 16.0088 16.0088 16.1155 16.1155 16.3345 16.3345 16.5624 16.5624 17.2354 17.2354 17.8503 17.8503 17.9256 17.9256 18.3534 18.3534 18.4410 18.4410 19.7689 19.7689 20.2092 20.2093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0079 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9026 PWs) bands (ev): -77.5342 -77.5342 -77.5342 -77.5342 -77.5341 -77.5341 -77.5341 -77.5341 -44.4103 -44.4103 -44.4103 -44.4103 -44.4095 -44.4095 -44.4095 -44.4095 -30.9768 -30.9768 -30.9768 -30.9768 -30.9729 -30.9729 -30.9729 -30.9729 -30.8865 -30.8865 -30.8865 -30.8865 -30.8830 -30.8830 -30.8830 -30.8830 -1.7406 -1.7406 -1.7406 -1.7406 -0.7629 -0.7629 -0.7629 -0.7629 1.6149 1.6149 1.6149 1.6149 1.8715 1.8715 1.8715 1.8715 6.7526 6.7526 6.7526 6.7526 7.0607 7.0607 7.0607 7.0607 7.5087 7.5087 7.5087 7.5087 8.4077 8.4077 8.4077 8.4077 8.5959 8.5959 8.5959 8.5959 9.0369 9.0369 9.0369 9.0369 9.3161 9.3161 9.3161 9.3161 9.5915 9.5915 9.5915 9.5915 10.1596 10.1596 10.1596 10.1596 10.9049 10.9049 10.9049 10.9049 11.5890 11.5890 11.5890 11.5890 11.9363 11.9363 11.9363 11.9363 12.4758 12.4758 12.4758 12.4758 12.5469 12.5469 12.5469 12.5469 12.9886 12.9886 12.9886 12.9886 13.2347 13.2347 13.2347 13.2347 15.5405 15.5405 15.5405 15.5405 15.8826 15.8826 15.8826 15.8826 16.6074 16.6074 16.6074 16.6074 16.7576 16.7576 16.7576 16.7576 16.8369 16.8369 16.8369 16.8369 17.9805 17.9805 17.9805 17.9805 19.4640 19.4640 19.4640 19.4640 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 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 k = 0.0000 0.2500 0.2500 ( 8968 PWs) bands (ev): -77.5342 -77.5342 -77.5341 -77.5341 -77.5341 -77.5341 -77.5341 -77.5341 -44.4104 -44.4104 -44.4100 -44.4100 -44.4099 -44.4099 -44.4089 -44.4089 -30.9776 -30.9776 -30.9767 -30.9767 -30.9730 -30.9730 -30.9721 -30.9721 -30.8880 -30.8880 -30.8849 -30.8849 -30.8835 -30.8835 -30.8824 -30.8824 -2.0834 -2.0834 -1.0428 -1.0428 -1.0381 -1.0381 -0.8048 -0.8048 1.5172 1.5172 1.5772 1.5772 1.7274 1.7274 2.0743 2.0743 6.7772 6.7772 6.8546 6.8546 7.0750 7.0750 7.4716 7.4716 7.5393 7.5393 7.6955 7.6955 7.8486 7.8486 7.9728 7.9728 8.5834 8.5834 8.6426 8.6426 8.8580 8.8580 8.9250 8.9250 9.1570 9.1570 9.3315 9.3315 9.7322 9.7322 9.9446 9.9446 10.3876 10.3876 10.4474 10.4474 10.6009 10.6009 11.5533 11.5533 11.5804 11.5804 11.7735 11.7735 11.8838 11.8838 12.0577 12.0577 12.1759 12.1759 12.2346 12.2346 12.4218 12.4218 12.5657 12.5657 12.7124 12.7124 12.8495 12.8495 13.0329 13.0329 13.1761 13.1761 15.1931 15.1931 15.4752 15.4752 15.9359 15.9359 15.9731 15.9731 16.0547 16.0547 16.5219 16.5219 16.6318 16.6318 16.9741 16.9741 17.3702 17.3702 17.6412 17.6412 17.7328 17.7328 18.0842 18.0842 19.5801 19.5801 19.9914 19.9915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 9006 PWs) bands (ev): -77.5341 -77.5341 -77.5341 -77.5341 -77.5341 -77.5341 -77.5341 -77.5341 -44.4102 -44.4102 -44.4102 -44.4102 -44.4095 -44.4095 -44.4095 -44.4095 -30.9767 -30.9767 -30.9767 -30.9767 -30.9731 -30.9731 -30.9731 -30.9731 -30.8863 -30.8863 -30.8863 -30.8863 -30.8832 -30.8832 -30.8832 -30.8832 -1.5558 -1.5558 -1.5558 -1.5558 -0.8223 -0.8223 -0.8223 -0.8223 1.5384 1.5384 1.5384 1.5384 1.6349 1.6349 1.6349 1.6349 6.9020 6.9020 6.9020 6.9020 7.0009 7.0009 7.0009 7.0009 7.2934 7.2934 7.2934 7.2934 7.9822 7.9822 7.9822 7.9822 9.0055 9.0055 9.0055 9.0055 9.1033 9.1033 9.1033 9.1033 9.3571 9.3571 9.3571 9.3571 9.6949 9.6949 9.6949 9.6949 10.7811 10.7811 10.7811 10.7811 11.0434 11.0434 11.0434 11.0434 11.5461 11.5461 11.5461 11.5461 12.0501 12.0501 12.0501 12.0501 12.2192 12.2192 12.2192 12.2192 12.5628 12.5628 12.5628 12.5628 12.9782 12.9782 12.9782 12.9782 13.1409 13.1409 13.1409 13.1409 15.5201 15.5201 15.5201 15.5201 15.8470 15.8470 15.8470 15.8470 16.5211 16.5211 16.5211 16.5211 16.6391 16.6391 16.6391 16.6391 17.0500 17.0500 17.0500 17.0500 17.7506 17.7506 17.7506 17.7506 19.6347 19.6347 19.6347 19.6348 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0016 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8956 PWs) bands (ev): -77.5341 -77.5341 -77.5341 -77.5341 -77.5341 -77.5341 -77.5341 -77.5341 -44.4098 -44.4098 -44.4098 -44.4098 -44.4097 -44.4097 -44.4097 -44.4097 -30.9764 -30.9764 -30.9764 -30.9764 -30.9733 -30.9733 -30.9733 -30.9733 -30.8861 -30.8861 -30.8861 -30.8861 -30.8834 -30.8834 -30.8834 -30.8834 -1.1351 -1.1351 -1.1351 -1.1351 -1.1245 -1.1245 -1.1245 -1.1245 1.4410 1.4410 1.4410 1.4410 1.4511 1.4511 1.4511 1.4511 6.7433 6.7433 6.7433 6.7433 6.7713 6.7713 6.7713 6.7713 7.6295 7.6295 7.6295 7.6295 7.7108 7.7108 7.7108 7.7108 9.2345 9.2345 9.2345 9.2345 9.3459 9.3459 9.3459 9.3459 9.7503 9.7503 9.7503 9.7503 9.8126 9.8126 9.8126 9.8126 10.6855 10.6855 10.6855 10.6855 10.7299 10.7299 10.7299 10.7299 11.7325 11.7325 11.7325 11.7325 11.8643 11.8643 11.8643 11.8643 12.4698 12.4698 12.4698 12.4698 12.5794 12.5794 12.5794 12.5794 13.0645 13.0645 13.0645 13.0645 13.1799 13.1799 13.1799 13.1799 15.8592 15.8592 15.8592 15.8592 15.8848 15.8848 15.8848 15.8848 16.1753 16.1753 16.1753 16.1753 16.2496 16.2496 16.2496 16.2496 17.2251 17.2251 17.2251 17.2251 17.4108 17.4108 17.4108 17.4108 19.9347 19.9405 19.9612 19.9653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0007 0.0007 0.0001 0.0001 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 k = 0.2500 0.2500 0.2500 ( 9009 PWs) bands (ev): -77.5342 -77.5342 -77.5341 -77.5341 -77.5341 -77.5341 -77.5341 -77.5341 -44.4103 -44.4103 -44.4101 -44.4101 -44.4100 -44.4100 -44.4091 -44.4091 -30.9774 -30.9774 -30.9765 -30.9765 -30.9739 -30.9739 -30.9718 -30.9718 -30.8878 -30.8878 -30.8850 -30.8850 -30.8835 -30.8835 -30.8827 -30.8827 -1.8816 -1.8816 -0.9516 -0.9516 -0.9322 -0.9322 -0.9258 -0.9258 1.3831 1.3831 1.4166 1.4166 1.6460 1.6460 1.8031 1.8031 6.6552 6.6552 6.9091 6.9091 6.9161 6.9161 7.4602 7.4602 7.4800 7.4800 7.5564 7.5564 7.8879 7.8879 8.1579 8.1579 8.2499 8.2499 8.5588 8.5588 8.5799 8.5799 9.4046 9.4046 9.7270 9.7270 9.8391 9.8391 9.9486 9.9486 10.1711 10.1711 10.2255 10.2255 10.5207 10.5207 11.0045 11.0045 11.2088 11.2088 11.6888 11.6888 11.8216 11.8216 11.8300 11.8300 12.0489 12.0489 12.0925 12.0925 12.1332 12.1332 12.5628 12.5628 12.6432 12.6432 12.7324 12.7324 12.9259 12.9259 12.9286 12.9286 13.1898 13.1898 15.2592 15.2592 15.7171 15.7171 15.7886 15.7886 15.9030 15.9030 16.2826 16.2826 16.5579 16.5579 16.6454 16.6454 17.0380 17.0380 17.0705 17.0705 17.2419 17.2419 17.5391 17.5391 17.7485 17.7485 19.3714 19.3714 19.9046 19.9046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9573 0.9573 0.1050 0.1050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8986 PWs) bands (ev): -77.5341 -77.5341 -77.5341 -77.5341 -77.5341 -77.5341 -77.5341 -77.5341 -44.4101 -44.4101 -44.4101 -44.4101 -44.4096 -44.4096 -44.4096 -44.4096 -30.9771 -30.9771 -30.9759 -30.9759 -30.9750 -30.9750 -30.9716 -30.9716 -30.8876 -30.8876 -30.8847 -30.8847 -30.8838 -30.8838 -30.8829 -30.8829 -1.3871 -1.3871 -1.3813 -1.3813 -0.8242 -0.8242 -0.8112 -0.8112 1.2859 1.2859 1.3124 1.3124 1.4950 1.4950 1.5286 1.5286 6.5815 6.5815 6.6416 6.6416 7.0714 7.0714 7.0745 7.0745 7.3742 7.3742 7.4408 7.4408 8.0328 8.0328 8.1054 8.1054 8.6292 8.6292 8.7065 8.7065 9.1962 9.1962 9.2039 9.2039 9.6941 9.6941 9.7266 9.7266 10.2250 10.2250 10.2942 10.2942 10.7646 10.7646 10.7794 10.7794 11.0846 11.0846 11.0976 11.0976 11.6975 11.6975 11.7321 11.7321 11.9722 11.9722 11.9854 11.9854 12.0700 12.0700 12.2026 12.2026 12.2983 12.2983 12.5794 12.5794 12.7471 12.7471 12.7881 12.7881 13.1322 13.1322 13.1529 13.1529 15.5400 15.5400 15.5840 15.5840 16.1296 16.1296 16.1357 16.1357 16.3288 16.3288 16.5224 16.5224 16.6925 16.6925 16.7638 16.7638 16.9351 16.9351 17.0562 17.0562 17.3249 17.3249 17.3393 17.3393 19.4911 19.4911 19.4974 19.4974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 8980 PWs) bands (ev): -77.5341 -77.5341 -77.5341 -77.5341 -77.5341 -77.5341 -77.5341 -77.5341 -44.4099 -44.4099 -44.4098 -44.4098 -44.4098 -44.4098 -44.4098 -44.4098 -30.9765 -30.9765 -30.9765 -30.9765 -30.9756 -30.9756 -30.9710 -30.9710 -30.8880 -30.8880 -30.8841 -30.8841 -30.8834 -30.8834 -30.8834 -30.8834 -1.0266 -1.0266 -1.0081 -1.0081 -1.0053 -1.0053 -1.0050 -1.0050 1.2223 1.2223 1.2251 1.2251 1.2293 1.2293 1.2294 1.2294 6.6730 6.6730 6.6730 6.6730 6.6760 6.6760 6.7328 6.7328 7.7055 7.7055 7.7879 7.7879 7.8162 7.8162 7.8209 7.8209 8.9077 8.9077 8.9861 8.9861 8.9946 8.9946 9.0006 9.0006 10.3947 10.3947 10.4508 10.4508 10.4802 10.4802 10.5095 10.5095 10.8398 10.8398 10.8854 10.8854 11.0021 11.0021 11.0197 11.0197 11.6865 11.6865 11.7148 11.7148 11.8058 11.8058 11.8175 11.8175 12.2238 12.2238 12.2452 12.2452 12.3027 12.3027 12.3872 12.3872 12.7179 12.7179 12.8025 12.8025 12.8459 12.8459 12.8914 12.8914 15.6717 15.6717 15.7207 15.7207 15.7411 15.7411 15.9146 15.9146 16.4953 16.4953 16.5267 16.5267 16.6351 16.6351 16.7648 16.7648 17.1388 17.1388 17.3212 17.3212 17.3426 17.3426 17.3437 17.3437 19.7837 19.7837 19.9084 19.9084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.9452 0.9452 0.7946 0.7946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9008 PWs) bands (ev): -77.5341 -77.5341 -77.5341 -77.5341 -77.5341 -77.5341 -77.5341 -77.5341 -44.4100 -44.4100 -44.4098 -44.4098 -44.4098 -44.4098 -44.4098 -44.4098 -30.9766 -30.9766 -30.9766 -30.9766 -30.9766 -30.9766 -30.9701 -30.9701 -30.8889 -30.8889 -30.8833 -30.8833 -30.8833 -30.8833 -30.8833 -30.8833 -0.8916 -0.8916 -0.8622 -0.8622 -0.8622 -0.8622 -0.8622 -0.8622 0.9883 0.9883 0.9883 0.9883 0.9883 0.9883 0.9898 0.9898 6.6005 6.6005 6.6005 6.6005 6.6005 6.6005 6.6633 6.6633 7.8663 7.8663 7.9905 7.9905 7.9905 7.9905 7.9905 7.9905 8.6634 8.6634 8.7380 8.7380 8.7380 8.7380 8.7380 8.7380 11.1308 11.1308 11.1308 11.1308 11.1308 11.1308 11.3989 11.3989 11.3989 11.3989 11.3989 11.3989 11.4038 11.4038 11.5654 11.5654 11.6317 11.6317 11.6317 11.6317 11.6317 11.6317 11.7381 11.7381 11.7892 11.7892 11.8594 11.8594 11.8594 11.8594 11.8594 11.8594 12.1613 12.1613 12.4015 12.4015 12.4015 12.4015 12.4015 12.4015 15.4106 15.4106 15.4106 15.4106 15.4106 15.4106 15.6568 15.6568 16.8403 16.8403 17.0469 17.0469 17.0469 17.0469 17.0469 17.0469 17.4975 17.4975 17.4975 17.4975 17.4975 17.4975 17.5974 17.5974 19.8006 19.8006 20.2997 20.2997 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2500 ( 9006 PWs) bands (ev): -77.5341 -77.5341 -77.5341 -77.5341 -77.5341 -77.5341 -77.5341 -77.5341 -44.4102 -44.4102 -44.4102 -44.4102 -44.4095 -44.4095 -44.4095 -44.4095 -30.9774 -30.9774 -30.9751 -30.9751 -30.9746 -30.9746 -30.9724 -30.9724 -30.8869 -30.8869 -30.8851 -30.8851 -30.8845 -30.8845 -30.8826 -30.8826 -1.5592 -1.5592 -1.5547 -1.5547 -0.8253 -0.8253 -0.8120 -0.8120 1.4249 1.4249 1.4588 1.4588 1.7143 1.7143 1.7611 1.7611 6.5512 6.5512 6.6104 6.6104 7.1057 7.1057 7.1113 7.1113 7.5593 7.5593 7.6202 7.6202 7.9875 7.9875 8.1341 8.1341 8.8122 8.8122 8.9091 8.9091 9.1975 9.1975 9.2330 9.2330 9.3547 9.3547 9.3606 9.3606 9.5396 9.5396 9.6156 9.6156 10.4575 10.4575 10.5291 10.5291 11.0784 11.0784 11.0931 11.0931 11.7916 11.7916 11.8032 11.8032 11.9675 11.9675 11.9945 11.9945 12.2931 12.2931 12.3278 12.3278 12.5459 12.5459 12.6303 12.6303 12.8696 12.8696 12.8814 12.8814 13.1289 13.1289 13.2229 13.2229 15.4901 15.4901 15.6124 15.6124 16.2151 16.2151 16.2446 16.2446 16.4085 16.4085 16.4169 16.4169 16.5814 16.5814 16.5889 16.5889 16.9103 16.9103 16.9491 16.9491 17.3425 17.3425 17.3917 17.3917 19.6059 19.6059 19.6381 19.6381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.7595 ev ! total energy = -1068.68550322 Ry Harris-Foulkes estimate = -1068.68550322 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -312.53301129 Ry hartree contribution = 213.84459428 Ry xc contribution = -194.39469769 Ry ewald contribution = -775.60210834 Ry smearing contrib. (-TS) = -0.00028018 Ry convergence has been achieved in 8 iterations Writing output data file IrS2.save init_run : 2.38s CPU 2.50s WALL ( 1 calls) electrons : 72.26s CPU 72.89s WALL ( 1 calls) Called by init_run: wfcinit : 1.96s CPU 2.01s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 62.21s CPU 62.72s WALL ( 9 calls) sum_band : 8.56s CPU 8.64s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.05s WALL ( 9 calls) newd : 1.53s CPU 1.58s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.19s WALL ( 209 calls) cegterg : 59.11s CPU 59.59s WALL ( 99 calls) Called by sum_band: sum_band:bec : 1.44s CPU 1.43s WALL ( 99 calls) addusdens : 0.76s CPU 0.77s WALL ( 9 calls) Called by *egterg: h_psi : 32.88s CPU 33.13s WALL ( 510 calls) s_psi : 5.50s CPU 5.47s WALL ( 510 calls) g_psi : 0.08s CPU 0.07s WALL ( 400 calls) cdiaghg : 14.97s CPU 15.16s WALL ( 488 calls) cegterg:over : 2.54s CPU 2.54s WALL ( 400 calls) cegterg:upda : 2.26s CPU 2.30s WALL ( 400 calls) cegterg:last : 0.76s CPU 0.80s WALL ( 99 calls) cdiaghg:chol : 0.91s CPU 0.96s WALL ( 488 calls) cdiaghg:inve : 0.65s CPU 0.71s WALL ( 488 calls) cdiaghg:para : 1.35s CPU 1.30s WALL ( 976 calls) Called by h_psi: h_psi:vloc : 24.14s CPU 24.39s WALL ( 510 calls) h_psi:vnl : 8.58s CPU 8.61s WALL ( 510 calls) add_vuspsi : 4.69s CPU 4.69s WALL ( 510 calls) General routines calbec : 5.33s CPU 5.38s WALL ( 609 calls) fft : 0.11s CPU 0.11s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 27.02s CPU 27.31s WALL ( 174292 calls) interpolate : 0.04s CPU 0.05s WALL ( 72 calls) Parallel routines fft_scatter : 9.85s CPU 9.80s WALL ( 174637 calls) PWSCF : 1m18.48s CPU 1m20.55s WALL This run was terminated on: 20: 0:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=