Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:40:24 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 54 38 10 2550 1528 224 Max 55 39 11 2555 1551 231 Sum 3909 2785 777 183731 110699 16375 bravais-lattice index = 14 lattice parameter (alat) = 12.3866 a.u. unit-cell volume = 1900.4435 (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)= 12.386587 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Te 6.00 127.60000 Te( 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: 183731 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 110699 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.85 Mb ( 400, 140) NL pseudopotentials 1.25 Mb ( 200, 408) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2552) G-vector shells 0.01 Mb ( 692) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.42 Mb ( 400, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 1.74 Mb ( 408, 2, 140) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 115.99765, renormalised to 116.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 59.5 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 16.7 secs total energy = -1128.79790258 Ry Harris-Foulkes estimate = -1129.79824926 Ry estimated scf accuracy < 1.25406239 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 3.5 total cpu time spent up to now is 28.5 secs total energy = -1128.12976257 Ry Harris-Foulkes estimate = -1131.27702309 Ry estimated scf accuracy < 10.51324167 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 3.0 total cpu time spent up to now is 39.0 secs total energy = -1129.57170156 Ry Harris-Foulkes estimate = -1129.57957768 Ry estimated scf accuracy < 0.02514975 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-05, avg # of iterations = 4.4 total cpu time spent up to now is 49.8 secs total energy = -1129.57807564 Ry Harris-Foulkes estimate = -1129.57824778 Ry estimated scf accuracy < 0.00047847 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-07, avg # of iterations = 6.9 total cpu time spent up to now is 62.6 secs total energy = -1129.57817661 Ry Harris-Foulkes estimate = -1129.57817947 Ry estimated scf accuracy < 0.00002587 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 2.2 total cpu time spent up to now is 70.6 secs total energy = -1129.57817932 Ry Harris-Foulkes estimate = -1129.57817974 Ry estimated scf accuracy < 0.00000117 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 80.1 secs total energy = -1129.57817968 Ry Harris-Foulkes estimate = -1129.57817969 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-11, avg # of iterations = 2.0 total cpu time spent up to now is 88.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13805 PWs) bands (ev): -80.0813 -80.0813 -80.0812 -80.0812 -80.0812 -80.0812 -80.0812 -80.0812 -46.9547 -46.9547 -46.9546 -46.9546 -46.9546 -46.9546 -46.9544 -46.9544 -33.5156 -33.5156 -33.5156 -33.5156 -33.5141 -33.5141 -33.5141 -33.5141 -33.4167 -33.4167 -33.4156 -33.4156 -33.4148 -33.4148 -33.4148 -33.4148 -2.3471 -2.3471 -0.4532 -0.4532 -0.4532 -0.4532 -0.4476 -0.4476 0.3175 0.3175 0.3781 0.3781 0.3781 0.3781 1.5201 1.5201 5.2960 5.2960 5.2960 5.2960 5.3063 5.3063 5.9690 5.9690 6.2569 6.2569 6.2569 6.2569 6.7539 6.7539 6.8186 6.8186 6.8186 6.8186 7.0829 7.0829 7.0829 7.0829 7.2443 7.2443 7.2819 7.2819 7.2819 7.2819 7.4280 7.4280 7.4280 7.4280 8.7137 8.7137 8.9213 8.9213 9.0057 9.0057 9.0057 9.0057 9.1380 9.1380 9.1380 9.1380 9.3753 9.3753 9.5408 9.5408 9.5408 9.5408 9.6039 9.6039 10.0231 10.0231 10.1325 10.1325 10.1325 10.1325 10.4229 10.4229 10.4229 10.4229 10.4501 10.4501 10.7212 10.7212 11.8192 11.8192 11.8192 11.8192 11.9393 11.9393 12.7616 12.7616 13.5517 13.5517 13.5517 13.5517 14.3645 14.3645 14.3645 14.3645 14.6903 14.6903 15.1259 15.1259 15.3354 15.3354 15.3354 15.3354 16.3023 16.3024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13742 PWs) bands (ev): -80.0813 -80.0813 -80.0812 -80.0812 -80.0812 -80.0812 -80.0812 -80.0812 -46.9546 -46.9546 -46.9545 -46.9545 -46.9545 -46.9545 -46.9543 -46.9543 -33.5155 -33.5155 -33.5155 -33.5155 -33.5142 -33.5142 -33.5142 -33.5142 -33.4164 -33.4164 -33.4156 -33.4156 -33.4149 -33.4149 -33.4149 -33.4149 -2.1535 -2.1535 -0.8857 -0.8857 -0.3899 -0.3899 -0.3681 -0.3681 0.3757 0.3757 0.4109 0.4109 0.4496 0.4496 1.2220 1.2220 5.1583 5.1583 5.3606 5.3606 5.7169 5.7169 5.8220 5.8220 6.1138 6.1138 6.2994 6.2994 6.4684 6.4684 6.5563 6.5563 6.8539 6.8539 6.9412 6.9412 7.0727 7.0727 7.1947 7.1947 7.4522 7.4522 7.6741 7.6741 8.0936 8.0936 8.2544 8.2544 8.3834 8.3834 8.6314 8.6314 8.7002 8.7002 8.9522 8.9522 8.9920 8.9920 9.2215 9.2215 9.3131 9.3131 9.3639 9.3639 9.5660 9.5660 9.7853 9.7853 9.8726 9.8726 10.0900 10.0900 10.3277 10.3277 10.4157 10.4157 10.6148 10.6148 10.6902 10.6902 11.2445 11.2445 11.8507 11.8507 11.9715 11.9715 12.1249 12.1249 12.6807 12.6807 13.0347 13.0347 13.5777 13.5777 13.9325 13.9325 14.2660 14.2660 14.3232 14.3232 14.5344 14.5344 15.1637 15.1637 15.5587 15.5587 16.3113 16.3113 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 0.9996 0.9996 0.0306 0.0306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13854 PWs) bands (ev): -80.0813 -80.0813 -80.0813 -80.0813 -80.0813 -80.0813 -80.0813 -80.0813 -46.9547 -46.9547 -46.9547 -46.9547 -46.9546 -46.9546 -46.9546 -46.9546 -33.5153 -33.5153 -33.5153 -33.5153 -33.5145 -33.5145 -33.5145 -33.5145 -33.4160 -33.4160 -33.4160 -33.4160 -33.4151 -33.4151 -33.4151 -33.4151 -1.6120 -1.6120 -1.6120 -1.6120 -0.3014 -0.3014 -0.3014 -0.3014 0.4460 0.4460 0.4460 0.4460 0.6973 0.6973 0.6973 0.6973 5.0906 5.0906 5.0906 5.0906 5.9209 5.9209 5.9209 5.9209 6.0078 6.0078 6.0078 6.0078 6.7699 6.7699 6.7699 6.7699 6.9545 6.9545 6.9545 6.9545 7.5863 7.5863 7.5863 7.5863 7.6430 7.6430 7.6430 7.6430 7.8981 7.8981 7.8981 7.8981 8.2776 8.2776 8.2776 8.2776 8.8143 8.8143 8.8143 8.8143 9.1388 9.1388 9.1388 9.1388 9.4904 9.4904 9.4904 9.4904 9.6885 9.6885 9.6885 9.6885 9.9228 9.9228 9.9228 9.9228 10.4106 10.4106 10.4106 10.4106 10.5680 10.5680 10.5680 10.5680 11.9893 11.9893 11.9893 11.9893 12.2412 12.2412 12.2412 12.2412 13.0301 13.0301 13.0301 13.0301 13.4285 13.4285 13.4285 13.4285 13.6730 13.6730 13.6730 13.6730 14.7435 14.7435 14.7435 14.7435 15.7182 15.7182 15.7182 15.7182 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 0.9985 0.9985 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13787 PWs) bands (ev): -80.0813 -80.0813 -80.0813 -80.0813 -80.0812 -80.0812 -80.0812 -80.0812 -46.9546 -46.9546 -46.9546 -46.9546 -46.9545 -46.9545 -46.9544 -46.9544 -33.5155 -33.5155 -33.5153 -33.5153 -33.5145 -33.5145 -33.5142 -33.5142 -33.4163 -33.4163 -33.4156 -33.4156 -33.4151 -33.4151 -33.4149 -33.4149 -1.9641 -1.9641 -0.7600 -0.7600 -0.7461 -0.7461 -0.3441 -0.3441 0.3333 0.3333 0.3835 0.3835 0.5251 0.5251 0.9867 0.9867 5.1730 5.1730 5.6005 5.6005 5.7002 5.7002 5.9189 5.9189 5.9978 5.9978 6.1327 6.1327 6.3665 6.3665 6.6142 6.6142 6.8586 6.8586 7.0632 7.0632 7.1360 7.1360 7.3822 7.3822 7.5634 7.5634 7.6305 7.6305 7.9924 7.9924 8.2089 8.2089 8.5593 8.5593 8.6395 8.6395 8.8561 8.8561 8.9853 8.9853 9.1042 9.1042 9.2347 9.2347 9.3636 9.3636 9.4666 9.4666 9.5634 9.5634 9.7516 9.7516 9.8830 9.8830 10.0885 10.0885 10.2294 10.2294 10.3880 10.3880 10.5712 10.5712 10.6510 10.6510 11.4645 11.4645 11.9803 11.9803 12.1100 12.1100 12.3378 12.3378 12.4974 12.4974 13.0240 13.0240 13.2411 13.2411 13.8196 13.8196 14.0693 14.0693 14.2418 14.2418 14.3778 14.3778 14.5579 14.5579 15.5448 15.5448 16.2737 16.2738 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 0.9992 0.9992 0.0862 0.0862 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13840 PWs) bands (ev): -80.0813 -80.0813 -80.0813 -80.0813 -80.0813 -80.0813 -80.0813 -80.0813 -46.9546 -46.9546 -46.9546 -46.9546 -46.9546 -46.9546 -46.9546 -46.9546 -33.5153 -33.5153 -33.5153 -33.5153 -33.5145 -33.5145 -33.5145 -33.5145 -33.4159 -33.4159 -33.4159 -33.4159 -33.4151 -33.4151 -33.4151 -33.4151 -1.4374 -1.4374 -1.4374 -1.4374 -0.4738 -0.4738 -0.4738 -0.4738 0.4503 0.4503 0.4503 0.4503 0.5536 0.5536 0.5536 0.5536 5.3687 5.3687 5.3687 5.3687 5.8391 5.8391 5.8391 5.8391 5.9040 5.9040 5.9040 5.9040 6.6594 6.6594 6.6594 6.6594 7.0672 7.0672 7.0672 7.0672 7.4139 7.4139 7.4139 7.4139 7.7232 7.7232 7.7232 7.7232 7.9510 7.9510 7.9510 7.9510 8.7279 8.7279 8.7279 8.7279 8.9396 8.9396 8.9396 8.9396 9.1552 9.1552 9.1552 9.1552 9.4899 9.4899 9.4899 9.4899 9.6124 9.6124 9.6124 9.6124 9.9747 9.9747 9.9747 9.9747 10.3470 10.3470 10.3470 10.3470 10.4425 10.4425 10.4425 10.4425 11.9797 11.9797 11.9797 11.9797 12.0721 12.0721 12.0721 12.0721 13.0835 13.0835 13.0835 13.0835 13.2649 13.2649 13.2649 13.2649 13.7827 13.7827 13.7827 13.7827 14.6242 14.6242 14.6242 14.6242 15.7858 15.7858 15.7858 15.7858 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 0.9993 0.9993 0.9993 0.9993 0.6039 0.6039 0.6039 0.6039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13852 PWs) bands (ev): -80.0813 -80.0813 -80.0813 -80.0813 -80.0813 -80.0813 -80.0813 -80.0813 -46.9546 -46.9546 -46.9546 -46.9546 -46.9546 -46.9546 -46.9546 -46.9546 -33.5153 -33.5153 -33.5153 -33.5153 -33.5145 -33.5145 -33.5145 -33.5145 -33.4158 -33.4158 -33.4158 -33.4158 -33.4153 -33.4153 -33.4153 -33.4153 -0.9760 -0.9760 -0.9760 -0.9760 -0.9711 -0.9711 -0.9711 -0.9711 0.4535 0.4535 0.4535 0.4535 0.4717 0.4717 0.4717 0.4717 5.4549 5.4549 5.4549 5.4549 5.5234 5.5234 5.5234 5.5234 6.3608 6.3608 6.3608 6.3608 6.3727 6.3727 6.3727 6.3727 7.3599 7.3599 7.3599 7.3599 7.3852 7.3852 7.3852 7.3852 8.1447 8.1447 8.1447 8.1447 8.1759 8.1759 8.1759 8.1759 8.5068 8.5068 8.5068 8.5068 8.6056 8.6056 8.6056 8.6056 9.2079 9.2079 9.2079 9.2079 9.2194 9.2194 9.2194 9.2194 9.8803 9.8803 9.8803 9.8803 9.9263 9.9263 9.9263 9.9263 10.3430 10.3430 10.3430 10.3430 10.4167 10.4167 10.4167 10.4167 12.2048 12.2048 12.2048 12.2048 12.2619 12.2619 12.2619 12.2619 12.9437 12.9437 12.9437 12.9437 13.0228 13.0228 13.0228 13.0228 13.9989 13.9989 13.9989 13.9989 14.0300 14.0300 14.0300 14.0300 15.7682 15.7686 15.7983 15.8017 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 0.0001 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 13796 PWs) bands (ev): -80.0813 -80.0813 -80.0813 -80.0813 -80.0813 -80.0813 -80.0813 -80.0813 -46.9546 -46.9546 -46.9546 -46.9546 -46.9546 -46.9546 -46.9544 -46.9544 -33.5154 -33.5154 -33.5152 -33.5152 -33.5147 -33.5147 -33.5142 -33.5142 -33.4162 -33.4162 -33.4156 -33.4156 -33.4152 -33.4152 -33.4150 -33.4150 -1.7794 -1.7794 -0.6732 -0.6732 -0.6211 -0.6211 -0.6118 -0.6118 0.2558 0.2558 0.2659 0.2659 0.5339 0.5339 0.7715 0.7715 5.3775 5.3775 5.4462 5.4462 5.4838 5.4838 5.9100 5.9100 6.1846 6.1846 6.2032 6.2032 6.6483 6.6483 6.7707 6.7707 6.8170 6.8170 6.9987 6.9987 7.0099 7.0099 7.5539 7.5539 7.7071 7.7071 7.8229 7.8229 8.2405 8.2405 8.2459 8.2459 8.4598 8.4598 8.7650 8.7650 8.9241 8.9241 8.9385 8.9385 9.0340 9.0340 9.2256 9.2256 9.3205 9.3205 9.4400 9.4400 9.4852 9.4852 9.6136 9.6136 9.8763 9.8763 10.0488 10.0488 10.0828 10.0828 10.2740 10.2740 10.5405 10.5405 10.5681 10.5681 11.7360 11.7360 12.2275 12.2275 12.3904 12.3904 12.4852 12.4852 12.5371 12.5371 12.9397 12.9397 13.0114 13.0114 13.6365 13.6365 13.8751 13.8751 14.0739 14.0739 14.2637 14.2637 14.3089 14.3089 15.2007 15.2007 16.1056 16.1056 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 = 0.2500 0.2500-0.5000 ( 13836 PWs) bands (ev): -80.0813 -80.0813 -80.0813 -80.0813 -80.0813 -80.0813 -80.0813 -80.0813 -46.9546 -46.9546 -46.9546 -46.9546 -46.9546 -46.9546 -46.9546 -46.9546 -33.5154 -33.5154 -33.5151 -33.5151 -33.5149 -33.5149 -33.5142 -33.5142 -33.4161 -33.4161 -33.4155 -33.4155 -33.4153 -33.4153 -33.4151 -33.4151 -1.2726 -1.2726 -1.2696 -1.2696 -0.4802 -0.4802 -0.4646 -0.4646 0.1622 0.1622 0.1794 0.1794 0.5042 0.5042 0.5315 0.5315 5.3090 5.3090 5.3188 5.3188 5.6723 5.6723 5.7128 5.7128 6.2219 6.2219 6.2406 6.2406 6.7387 6.7387 6.7501 6.7501 7.1552 7.1552 7.1756 7.1756 7.4679 7.4679 7.5129 7.5129 7.8487 7.8487 7.9163 7.9163 8.2002 8.2002 8.2257 8.2257 8.5233 8.5233 8.6624 8.6624 8.8800 8.8800 9.0040 9.0040 9.1340 9.1340 9.1741 9.1741 9.3509 9.3509 9.3894 9.3894 9.4857 9.4857 9.5655 9.5655 9.7071 9.7071 9.9362 9.9362 10.0555 10.0555 10.1067 10.1067 10.4383 10.4383 10.4743 10.4743 12.0476 12.0476 12.0503 12.0503 12.5720 12.5720 12.6196 12.6196 12.7134 12.7134 12.7161 12.7161 13.4248 13.4248 13.4382 13.4382 13.6690 13.6690 13.7479 13.7479 14.2007 14.2007 14.2252 14.2252 15.6063 15.6063 15.6079 15.6079 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 0.9025 0.9025 0.8835 0.8835 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13772 PWs) bands (ev): -80.0813 -80.0813 -80.0813 -80.0813 -80.0813 -80.0813 -80.0813 -80.0813 -46.9546 -46.9546 -46.9545 -46.9545 -46.9545 -46.9545 -46.9545 -46.9545 -33.5152 -33.5152 -33.5152 -33.5152 -33.5150 -33.5150 -33.5140 -33.5140 -33.4161 -33.4161 -33.4154 -33.4154 -33.4152 -33.4152 -33.4152 -33.4152 -0.8451 -0.8451 -0.8321 -0.8321 -0.8321 -0.8321 -0.8311 -0.8311 0.2279 0.2279 0.2340 0.2340 0.2416 0.2416 0.2453 0.2453 5.4130 5.4130 5.4398 5.4398 5.4665 5.4665 5.4672 5.4672 6.5248 6.5248 6.5402 6.5402 6.5618 6.5618 6.5726 6.5726 7.5066 7.5066 7.5351 7.5351 7.5643 7.5643 7.6203 7.6203 8.2326 8.2326 8.3129 8.3129 8.3208 8.3208 8.3271 8.3271 8.5362 8.5362 8.5558 8.5558 8.6481 8.6481 8.7249 8.7249 9.1081 9.1081 9.1313 9.1313 9.1326 9.1326 9.1548 9.1548 9.5709 9.5709 9.6911 9.6911 9.7491 9.7491 9.8487 9.8487 10.0993 10.0993 10.1098 10.1098 10.1352 10.1352 10.2009 10.2009 12.0246 12.0246 12.0820 12.0820 12.0904 12.0904 12.2288 12.2288 13.1145 13.1145 13.1152 13.1152 13.1167 13.1167 13.1966 13.1966 14.0411 14.0411 14.0566 14.0566 14.0950 14.0950 14.1155 14.1155 15.7504 15.7507 15.7538 15.7542 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 0.9804 0.9804 0.4242 0.4242 0.2840 0.2840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13776 PWs) bands (ev): -80.0813 -80.0813 -80.0813 -80.0813 -80.0813 -80.0813 -80.0813 -80.0813 -46.9546 -46.9546 -46.9545 -46.9545 -46.9545 -46.9545 -46.9545 -46.9545 -33.5152 -33.5152 -33.5152 -33.5152 -33.5152 -33.5152 -33.5138 -33.5138 -33.4163 -33.4163 -33.4152 -33.4152 -33.4152 -33.4152 -33.4152 -33.4152 -0.6273 -0.6273 -0.6011 -0.6011 -0.6011 -0.6011 -0.6011 -0.6011 -0.0741 -0.0741 -0.0741 -0.0741 -0.0741 -0.0741 -0.0675 -0.0675 5.3790 5.3790 5.4277 5.4277 5.4277 5.4277 5.4277 5.4277 6.7342 6.7342 6.7864 6.7864 6.7864 6.7864 6.7864 6.7864 7.4161 7.4161 7.5718 7.5718 7.5718 7.5718 7.5718 7.5718 8.4629 8.4629 8.4629 8.4629 8.4629 8.4629 8.6412 8.6412 8.8641 8.8641 8.8641 8.8641 8.8641 8.8641 8.9928 8.9928 8.9928 8.9928 8.9928 8.9928 9.1413 9.1413 9.3446 9.3446 9.4641 9.4641 9.5927 9.5927 9.6237 9.6237 9.6237 9.6237 9.6237 9.6237 9.8477 9.8477 9.8477 9.8477 9.8477 9.8477 11.6167 11.6167 11.6167 11.6167 11.6167 11.6167 11.7776 11.7776 13.2602 13.2602 13.2602 13.2602 13.2602 13.2602 13.3612 13.3612 14.0712 14.0712 14.2183 14.2183 14.2183 14.2183 14.2183 14.2183 16.2814 16.2814 16.5185 16.5185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13840 PWs) bands (ev): -80.0813 -80.0813 -80.0813 -80.0813 -80.0813 -80.0813 -80.0813 -80.0813 -46.9547 -46.9547 -46.9546 -46.9546 -46.9546 -46.9546 -46.9545 -46.9545 -33.5155 -33.5155 -33.5149 -33.5149 -33.5148 -33.5148 -33.5143 -33.5143 -33.4160 -33.4160 -33.4156 -33.4156 -33.4154 -33.4154 -33.4150 -33.4150 -1.4403 -1.4403 -1.4382 -1.4382 -0.4592 -0.4592 -0.4452 -0.4452 0.3005 0.3005 0.3229 0.3229 0.6605 0.6605 0.7011 0.7011 5.1415 5.1415 5.1573 5.1573 5.9325 5.9325 6.0222 6.0222 6.0648 6.0648 6.1103 6.1103 6.5929 6.5929 6.6274 6.6274 7.1802 7.1802 7.1877 7.1877 7.3053 7.3053 7.3800 7.3800 7.6755 7.6755 7.6997 7.6997 7.9734 7.9734 8.0245 8.0245 8.3973 8.3973 8.4109 8.4109 8.9938 8.9938 9.0523 9.0523 9.1677 9.1677 9.3347 9.3347 9.4091 9.4091 9.4444 9.4444 9.6834 9.6834 9.7617 9.7617 9.8161 9.8161 9.9657 9.9657 10.2230 10.2230 10.2660 10.2660 10.4680 10.4680 10.5338 10.5338 11.9014 11.9014 11.9429 11.9429 12.5897 12.5897 12.7179 12.7179 12.9039 12.9039 12.9873 12.9873 13.2270 13.2270 13.3429 13.3429 13.5460 13.5460 13.7200 13.7200 14.2245 14.2245 14.2610 14.2610 15.7648 15.7649 15.8199 15.8200 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 12.0779 ev ! total energy = -1129.57817969 Ry Harris-Foulkes estimate = -1129.57817969 Ry estimated scf accuracy < 7.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -443.95703569 Ry hartree contribution = 269.10295674 Ry xc contribution = -286.06685640 Ry ewald contribution = -668.65633641 Ry smearing contrib. (-TS) = -0.00090794 Ry convergence has been achieved in 8 iterations Writing output data file Te2Ir.save init_run : 3.06s CPU 3.17s WALL ( 1 calls) electrons : 81.76s CPU 82.43s WALL ( 1 calls) Called by init_run: wfcinit : 2.65s CPU 2.69s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 70.89s CPU 71.39s WALL ( 8 calls) sum_band : 9.46s CPU 9.58s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.06s CPU 0.05s WALL ( 9 calls) newd : 1.39s CPU 1.43s WALL ( 9 calls) mix_rho : 0.05s CPU 0.05s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.12s WALL ( 187 calls) cegterg : 68.79s CPU 69.23s WALL ( 88 calls) Called by sum_band: sum_band:bec : 1.29s CPU 1.30s WALL ( 88 calls) addusdens : 0.53s CPU 0.54s WALL ( 8 calls) Called by *egterg: h_psi : 41.60s CPU 42.02s WALL ( 410 calls) s_psi : 4.68s CPU 4.66s WALL ( 410 calls) g_psi : 0.05s CPU 0.05s WALL ( 311 calls) cdiaghg : 17.58s CPU 17.56s WALL ( 399 calls) cegterg:over : 2.93s CPU 2.97s WALL ( 311 calls) cegterg:upda : 1.87s CPU 1.90s WALL ( 311 calls) cegterg:last : 0.75s CPU 0.75s WALL ( 88 calls) cdiaghg:chol : 0.68s CPU 0.71s WALL ( 399 calls) cdiaghg:inve : 0.61s CPU 0.57s WALL ( 399 calls) cdiaghg:para : 1.37s CPU 1.34s WALL ( 798 calls) Called by h_psi: h_psi:vloc : 34.03s CPU 34.42s WALL ( 410 calls) h_psi:vnl : 7.47s CPU 7.51s WALL ( 410 calls) add_vuspsi : 3.98s CPU 3.95s WALL ( 410 calls) General routines calbec : 4.79s CPU 4.84s WALL ( 498 calls) fft : 0.16s CPU 0.18s WALL ( 263 calls) ffts : 0.05s CPU 0.04s WALL ( 68 calls) fftw : 39.17s CPU 39.56s WALL ( 159732 calls) interpolate : 0.09s CPU 0.09s WALL ( 68 calls) Parallel routines fft_scatter : 29.11s CPU 29.64s WALL ( 160063 calls) PWSCF : 1m32.00s CPU 1m41.36s WALL This run was terminated on: 5:42: 5 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=