Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:34 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 43 35 9 1807 1313 193 Max 44 36 10 1810 1339 202 Sum 3125 2537 717 130195 95577 14243 bravais-lattice index = 14 lattice parameter (alat) = 12.0187 a.u. unit-cell volume = 1736.0725 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 270.0000 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)= 12.018657 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 Os read from file: /users/gautes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 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 atomic species valence mass pseudopotential Os 16.00 190.23000 Os( 1.00) Te 6.00 127.60000 Te( 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: 130195 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 95577 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.70 Mb ( 340, 134) NL pseudopotentials 1.06 Mb ( 170, 408) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1809) G-vector shells 0.00 Mb ( 507) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.78 Mb ( 340, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.67 Mb ( 408, 2, 134) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 111.99724, renormalised to 112.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 50.0 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 14.2 secs total energy = -1026.82581756 Ry Harris-Foulkes estimate = -1027.82367148 Ry estimated scf accuracy < 1.32191668 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 3.8 total cpu time spent up to now is 24.3 secs total energy = -1026.42604270 Ry Harris-Foulkes estimate = -1028.78291735 Ry estimated scf accuracy < 6.80255566 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 3.0 total cpu time spent up to now is 32.9 secs total energy = -1027.54968530 Ry Harris-Foulkes estimate = -1027.56073788 Ry estimated scf accuracy < 0.03578058 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-05, avg # of iterations = 2.6 total cpu time spent up to now is 41.2 secs total energy = -1027.55678478 Ry Harris-Foulkes estimate = -1027.55691378 Ry estimated scf accuracy < 0.00029656 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-07, avg # of iterations = 5.5 total cpu time spent up to now is 54.2 secs total energy = -1027.55695318 Ry Harris-Foulkes estimate = -1027.55697136 Ry estimated scf accuracy < 0.00006407 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-08, avg # of iterations = 2.0 total cpu time spent up to now is 61.4 secs total energy = -1027.55696108 Ry Harris-Foulkes estimate = -1027.55696117 Ry estimated scf accuracy < 0.00000031 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-10, avg # of iterations = 4.5 total cpu time spent up to now is 74.1 secs total energy = -1027.55696139 Ry Harris-Foulkes estimate = -1027.55696142 Ry estimated scf accuracy < 0.00000009 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.11E-11, avg # of iterations = 2.0 total cpu time spent up to now is 81.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11981 PWs) bands (ev): -72.0125 -72.0125 -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -40.4556 -40.4556 -40.4551 -40.4551 -40.4551 -40.4551 -40.4540 -40.4540 -28.3999 -28.3999 -28.3999 -28.3999 -28.3958 -28.3958 -28.3958 -28.3958 -28.2737 -28.2737 -28.2707 -28.2707 -28.2686 -28.2686 -28.2686 -28.2686 -1.8895 -1.8895 -0.2382 -0.2382 -0.2382 -0.2382 -0.2290 -0.2290 2.0953 2.0953 2.1730 2.1730 2.1730 2.1730 3.3151 3.3151 6.6900 6.6900 6.7135 6.7135 6.7135 6.7135 7.3802 7.3802 7.7719 7.7719 7.7804 7.7804 7.7804 7.7804 7.8652 7.8652 7.8652 7.8652 8.5800 8.5800 8.5800 8.5800 8.6051 8.6051 8.7229 8.7229 8.7229 8.7229 8.9804 8.9804 9.0017 9.0017 9.0017 9.0017 10.4216 10.4216 10.9751 10.9751 11.0024 11.0024 11.0024 11.0024 11.2204 11.2204 11.2204 11.2204 11.4551 11.4551 11.4551 11.4551 11.5980 11.5980 11.9434 11.9434 11.9434 11.9434 12.3224 12.3224 12.3763 12.3763 12.3763 12.3763 12.4974 12.4974 13.3725 13.3725 14.8724 14.8724 14.8724 14.8724 14.9876 14.9876 15.6757 15.6757 16.3696 16.3696 16.3696 16.3696 17.1885 17.1885 17.1885 17.1885 17.5791 17.5791 18.1496 18.1496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11932 PWs) bands (ev): -72.0125 -72.0125 -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -40.4555 -40.4555 -40.4551 -40.4551 -40.4549 -40.4549 -40.4542 -40.4542 -28.3995 -28.3995 -28.3995 -28.3995 -28.3961 -28.3961 -28.3961 -28.3961 -28.2731 -28.2731 -28.2707 -28.2707 -28.2691 -28.2691 -28.2689 -28.2689 -1.6905 -1.6905 -0.5284 -0.5284 -0.1653 -0.1653 -0.1595 -0.1595 2.1046 2.1046 2.1659 2.1659 2.1935 2.1935 2.9407 2.9407 6.5586 6.5586 6.6200 6.6200 6.7058 6.7058 6.9177 6.9177 7.3449 7.3449 7.3844 7.3844 7.9232 7.9232 8.1525 8.1525 8.4513 8.4513 8.4741 8.4741 8.5778 8.5778 8.7588 8.7588 8.8835 8.8835 8.9946 8.9946 9.1053 9.1053 9.4589 9.4589 9.8849 9.8849 10.0226 10.0226 10.2017 10.2017 11.0989 11.0989 11.2539 11.2539 11.4499 11.4499 11.4590 11.4590 11.5577 11.5577 11.6987 11.6987 11.8168 11.8168 11.9462 11.9462 12.0339 12.0339 12.2609 12.2609 12.3709 12.3709 12.4488 12.4488 12.5631 12.5631 13.9478 13.9478 14.6893 14.6893 14.8398 14.8398 14.9956 14.9956 15.5250 15.5250 15.7859 15.7859 16.0447 16.0447 16.3904 16.3904 16.8352 16.8352 16.9950 16.9950 17.2055 17.2055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11948 PWs) bands (ev): -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -40.4553 -40.4553 -40.4553 -40.4553 -40.4546 -40.4546 -40.4546 -40.4546 -28.3990 -28.3990 -28.3990 -28.3990 -28.3966 -28.3966 -28.3966 -28.3966 -28.2716 -28.2716 -28.2716 -28.2716 -28.2693 -28.2693 -28.2693 -28.2693 -1.1575 -1.1575 -1.1575 -1.1575 -0.0832 -0.0832 -0.0832 -0.0832 2.1488 2.1488 2.1488 2.1488 2.3997 2.3997 2.3997 2.3997 6.3171 6.3171 6.3171 6.3171 6.7039 6.7039 6.7039 6.7039 7.1750 7.1750 7.1750 7.1750 8.2979 8.2979 8.2979 8.2979 8.4952 8.4952 8.4952 8.4952 9.0462 9.0462 9.0462 9.0462 9.2802 9.2802 9.2802 9.2802 9.4600 9.4600 9.4600 9.4600 9.7907 9.7907 9.7907 9.7907 10.6108 10.6108 10.6108 10.6108 11.2458 11.2458 11.2458 11.2458 11.5613 11.5613 11.5613 11.5613 11.9763 11.9763 11.9763 11.9763 12.0295 12.0295 12.0295 12.0295 12.4195 12.4195 12.4195 12.4195 12.6224 12.6224 12.6224 12.6224 14.7124 14.7124 14.7124 14.7124 14.8492 14.8492 14.8492 14.8492 15.6542 15.6542 15.6542 15.6542 15.9189 15.9189 15.9189 15.9189 16.1824 16.1824 16.1824 16.1824 17.1374 17.1374 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11972 PWs) bands (ev): -72.0125 -72.0125 -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -40.4554 -40.4554 -40.4551 -40.4551 -40.4550 -40.4550 -40.4544 -40.4544 -28.3995 -28.3995 -28.3990 -28.3990 -28.3967 -28.3967 -28.3962 -28.3962 -28.2726 -28.2726 -28.2707 -28.2707 -28.2695 -28.2695 -28.2690 -28.2690 -1.4969 -1.4969 -0.4118 -0.4118 -0.4068 -0.4068 -0.1307 -0.1307 2.0268 2.0268 2.0770 2.0770 2.2346 2.2346 2.6370 2.6370 6.3718 6.3718 6.4402 6.4402 6.8507 6.8507 7.0698 7.0698 7.2199 7.2199 7.4666 7.4666 7.6160 7.6160 7.8659 7.8659 8.4601 8.4601 8.6769 8.6769 8.8054 8.8054 8.8565 8.8565 9.0642 9.0642 9.1428 9.1428 9.4708 9.4708 9.7303 9.7303 10.0648 10.0648 10.1978 10.1978 10.3000 10.3000 11.2000 11.2000 11.2555 11.2555 11.4136 11.4136 11.5120 11.5120 11.6293 11.6293 11.7306 11.7306 11.8061 11.8061 11.9466 11.9466 12.0830 12.0830 12.2376 12.2376 12.3212 12.3212 12.4568 12.4568 12.5985 12.5985 14.1767 14.1767 14.6840 14.6840 14.9204 14.9204 15.0851 15.0851 15.1610 15.1610 15.7853 15.7853 15.9483 15.9483 16.1463 16.1463 16.4144 16.4144 16.6073 16.6073 16.8601 16.8601 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11946 PWs) bands (ev): -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -40.4552 -40.4552 -40.4552 -40.4552 -40.4547 -40.4547 -40.4547 -40.4547 -28.3989 -28.3989 -28.3989 -28.3989 -28.3967 -28.3967 -28.3967 -28.3967 -28.2714 -28.2714 -28.2714 -28.2714 -28.2695 -28.2695 -28.2695 -28.2695 -0.9848 -0.9848 -0.9848 -0.9848 -0.1902 -0.1902 -0.1902 -0.1902 2.1048 2.1048 2.1048 2.1048 2.1845 2.1845 2.1845 2.1845 6.5051 6.5051 6.5051 6.5051 6.6355 6.6355 6.6355 6.6355 7.0258 7.0258 7.0258 7.0258 8.0678 8.0678 8.0678 8.0678 8.8037 8.8037 8.8037 8.8037 9.1352 9.1352 9.1352 9.1352 9.2577 9.2577 9.2577 9.2577 9.4605 9.4605 9.4605 9.4605 10.5028 10.5028 10.5028 10.5028 10.7132 10.7132 10.7132 10.7132 11.1671 11.1671 11.1671 11.1671 11.5844 11.5844 11.5844 11.5844 11.7523 11.7523 11.7523 11.7523 12.0618 12.0618 12.0618 12.0618 12.4255 12.4255 12.4255 12.4255 12.5261 12.5261 12.5261 12.5261 14.6379 14.6379 14.6379 14.6379 14.7710 14.7710 14.7710 14.7710 15.6096 15.6096 15.6096 15.6096 15.7677 15.7677 15.7677 15.7677 16.2968 16.2968 16.2968 16.2968 17.0985 17.0985 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11920 PWs) bands (ev): -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -40.4550 -40.4550 -40.4550 -40.4550 -40.4549 -40.4549 -40.4549 -40.4549 -28.3988 -28.3988 -28.3988 -28.3988 -28.3969 -28.3969 -28.3969 -28.3969 -28.2712 -28.2712 -28.2712 -28.2712 -28.2697 -28.2697 -28.2697 -28.2697 -0.5645 -0.5645 -0.5645 -0.5645 -0.5597 -0.5597 -0.5597 -0.5597 2.0338 2.0338 2.0338 2.0338 2.0490 2.0490 2.0490 2.0490 6.3371 6.3371 6.3371 6.3371 6.3952 6.3952 6.3952 6.3952 7.6807 7.6807 7.6807 7.6807 7.7497 7.7497 7.7497 7.7497 9.1206 9.1206 9.1206 9.1206 9.2120 9.2120 9.2120 9.2120 9.4938 9.4938 9.4938 9.4938 9.5745 9.5745 9.5745 9.5745 10.4256 10.4256 10.4256 10.4256 10.4266 10.4266 10.4266 10.4266 11.3304 11.3304 11.3304 11.3304 11.4263 11.4263 11.4263 11.4263 11.9731 11.9731 11.9731 11.9731 12.0705 12.0705 12.0705 12.0705 12.4904 12.4904 12.4904 12.4904 12.5790 12.5790 12.5790 12.5790 14.8845 14.8845 14.8845 14.8845 14.9289 14.9289 14.9289 14.9289 15.2415 15.2415 15.2415 15.2415 15.2499 15.2499 15.2499 15.2499 16.4815 16.4815 16.4815 16.4815 16.5898 16.5898 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11983 PWs) bands (ev): -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -40.4553 -40.4553 -40.4550 -40.4550 -40.4550 -40.4550 -40.4545 -40.4545 -28.3994 -28.3994 -28.3988 -28.3988 -28.3973 -28.3973 -28.3959 -28.3959 -28.2724 -28.2724 -28.2707 -28.2707 -28.2696 -28.2696 -28.2692 -28.2692 -1.3096 -1.3096 -0.3323 -0.3323 -0.3131 -0.3131 -0.3119 -0.3119 1.9083 1.9083 1.9242 1.9242 2.2149 2.2149 2.3554 2.3554 6.3221 6.3221 6.5149 6.5149 6.5782 6.5782 7.1320 7.1320 7.3855 7.3855 7.4668 7.4668 7.6677 7.6677 8.1958 8.1958 8.2446 8.2446 8.5133 8.5133 8.5622 8.5622 9.2368 9.2368 9.3912 9.3912 9.4363 9.4363 9.8028 9.8028 9.9475 9.9475 9.9657 9.9657 10.1313 10.1313 10.6739 10.6739 10.9728 10.9728 11.2869 11.2869 11.4265 11.4265 11.4397 11.4397 11.6158 11.6158 11.6491 11.6491 11.6626 11.6626 12.0508 12.0508 12.1480 12.1480 12.1935 12.1935 12.3354 12.3354 12.4518 12.4518 12.5993 12.5993 14.4196 14.4196 14.8870 14.8870 14.9318 14.9318 15.0094 15.0094 15.2544 15.2544 15.6696 15.6696 15.7157 15.7157 16.1434 16.1434 16.3355 16.3355 16.3556 16.3556 16.8063 16.8064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11944 PWs) bands (ev): -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -40.4552 -40.4552 -40.4551 -40.4551 -40.4548 -40.4548 -40.4547 -40.4547 -28.3992 -28.3992 -28.3985 -28.3985 -28.3979 -28.3979 -28.3958 -28.3958 -28.2720 -28.2720 -28.2706 -28.2706 -28.2699 -28.2699 -28.2693 -28.2693 -0.8263 -0.8263 -0.8237 -0.8237 -0.2199 -0.2199 -0.2127 -0.2127 1.8269 1.8269 1.8431 1.8431 2.0810 2.0810 2.1121 2.1121 6.3045 6.3045 6.3133 6.3133 6.7696 6.7696 6.8732 6.8732 7.2392 7.2392 7.2887 7.2887 8.1654 8.1654 8.1977 8.1977 8.6175 8.6175 8.6293 8.6293 9.0215 9.0215 9.0564 9.0564 9.3442 9.3442 9.4851 9.4851 9.9373 9.9373 10.0150 10.0150 10.3937 10.3937 10.4021 10.4021 10.7197 10.7197 10.7847 10.7847 11.2755 11.2755 11.2933 11.2933 11.5106 11.5106 11.5335 11.5335 11.6056 11.6056 11.7148 11.7148 11.8161 11.8161 12.0902 12.0902 12.2221 12.2221 12.2235 12.2235 12.5618 12.5618 12.5695 12.5695 14.6724 14.6724 14.6798 14.6798 15.1987 15.1987 15.2233 15.2233 15.4092 15.4092 15.4848 15.4848 15.8388 15.8388 15.8914 15.8914 16.1579 16.1579 16.2001 16.2001 16.4984 16.4986 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11960 PWs) bands (ev): -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -40.4551 -40.4551 -40.4549 -40.4549 -40.4549 -40.4549 -40.4549 -40.4549 -28.3989 -28.3989 -28.3989 -28.3989 -28.3983 -28.3983 -28.3955 -28.3955 -28.2722 -28.2722 -28.2702 -28.2702 -28.2697 -28.2697 -28.2697 -28.2697 -0.4653 -0.4653 -0.4559 -0.4559 -0.4549 -0.4549 -0.4546 -0.4546 1.7909 1.7909 1.7915 1.7915 1.7972 1.7972 1.8065 1.8065 6.4379 6.4379 6.4995 6.4995 6.5193 6.5193 6.5330 6.5330 7.7572 7.7572 7.8183 7.8183 7.8498 7.8498 7.8545 7.8545 8.8424 8.8424 8.8700 8.8700 8.9016 8.9016 8.9041 8.9041 9.9539 9.9539 10.0047 10.0047 10.0224 10.0224 10.0359 10.0359 10.5063 10.5063 10.5139 10.5139 10.6095 10.6095 10.6313 10.6313 11.3088 11.3088 11.3121 11.3121 11.3686 11.3686 11.3912 11.3912 11.7241 11.7241 11.7524 11.7524 11.8203 11.8203 11.9226 11.9226 12.1914 12.1914 12.2361 12.2361 12.2820 12.2820 12.3356 12.3356 14.7698 14.7698 14.8123 14.8123 14.8204 14.8204 14.9243 14.9243 15.6477 15.6477 15.6575 15.6575 15.6943 15.6943 15.7120 15.7120 16.4692 16.4692 16.4832 16.4832 16.4865 16.4865 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11992 PWs) bands (ev): -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -40.4551 -40.4551 -40.4549 -40.4549 -40.4549 -40.4549 -40.4549 -40.4549 -28.3989 -28.3989 -28.3989 -28.3989 -28.3989 -28.3989 -28.3949 -28.3949 -28.2727 -28.2727 -28.2697 -28.2697 -28.2697 -28.2697 -28.2697 -28.2697 -0.3443 -0.3443 -0.3298 -0.3298 -0.3298 -0.3298 -0.3298 -0.3298 1.5409 1.5409 1.5409 1.5409 1.5409 1.5409 1.5537 1.5537 6.5181 6.5181 6.6315 6.6315 6.6315 6.6315 6.6315 6.6315 8.1603 8.1603 8.2041 8.2041 8.2041 8.2041 8.2041 8.2041 8.2800 8.2800 8.3423 8.3423 8.3423 8.3423 8.3423 8.3423 10.7302 10.7302 10.7302 10.7302 10.7302 10.7302 10.7725 10.7725 10.7725 10.7725 10.7725 10.7725 10.9481 10.9481 11.1328 11.1328 11.2320 11.2320 11.2320 11.2320 11.2320 11.2320 11.2582 11.2582 11.3947 11.3947 11.4146 11.4146 11.4146 11.4146 11.4146 11.4146 11.6866 11.6866 11.8890 11.8890 11.8890 11.8890 11.8890 11.8890 14.4969 14.4969 14.4969 14.4969 14.4969 14.4969 14.6590 14.6590 15.9509 15.9509 16.0486 16.0486 16.0486 16.0486 16.0486 16.0486 16.5478 16.5478 16.5478 16.5478 16.5478 16.5478 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11946 PWs) bands (ev): -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -72.0124 -40.4552 -40.4552 -40.4551 -40.4551 -40.4547 -40.4547 -40.4547 -40.4547 -28.3994 -28.3994 -28.3980 -28.3980 -28.3977 -28.3977 -28.3963 -28.3963 -28.2718 -28.2718 -28.2708 -28.2708 -28.2701 -28.2701 -28.2691 -28.2691 -0.9866 -0.9866 -0.9846 -0.9846 -0.1908 -0.1908 -0.1833 -0.1833 1.9733 1.9733 1.9990 1.9990 2.2928 2.2928 2.3399 2.3399 6.1313 6.1313 6.1576 6.1576 6.7737 6.7737 6.8961 6.8961 7.3729 7.3729 7.3989 7.3989 7.8846 7.8846 7.9845 7.9845 8.8120 8.8120 8.9391 8.9391 8.9418 8.9418 8.9611 8.9611 9.2270 9.2270 9.3721 9.3721 9.4566 9.4566 9.5175 9.5175 10.2087 10.2087 10.2351 10.2351 10.7191 10.7191 10.7820 10.7820 11.4010 11.4010 11.4051 11.4051 11.5128 11.5128 11.5531 11.5531 11.7993 11.7993 11.8201 11.8201 11.9822 11.9822 12.1305 12.1305 12.3191 12.3191 12.3218 12.3218 12.5582 12.5582 12.6356 12.6356 14.5465 14.5465 14.6143 14.6143 15.1999 15.1999 15.3311 15.3311 15.4935 15.4935 15.4940 15.4940 15.7222 15.7222 15.8051 15.8051 16.0629 16.0629 16.0699 16.0699 16.5367 16.5367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13.0669 ev ! total energy = -1027.55696140 Ry Harris-Foulkes estimate = -1027.55696140 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -316.38946440 Ry hartree contribution = 210.89911745 Ry xc contribution = -287.12827354 Ry ewald contribution = -634.93834091 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Te2Os.save init_run : 2.66s CPU 2.75s WALL ( 1 calls) electrons : 74.61s CPU 75.24s WALL ( 1 calls) Called by init_run: wfcinit : 2.26s CPU 2.30s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 65.01s CPU 65.54s WALL ( 8 calls) sum_band : 8.32s CPU 8.39s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 1.28s CPU 1.30s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.10s WALL ( 187 calls) cegterg : 63.12s CPU 63.65s WALL ( 88 calls) Called by sum_band: sum_band:bec : 1.27s CPU 1.27s WALL ( 88 calls) addusdens : 0.37s CPU 0.38s WALL ( 8 calls) Called by *egterg: h_psi : 37.38s CPU 37.78s WALL ( 389 calls) s_psi : 4.18s CPU 4.25s WALL ( 389 calls) g_psi : 0.06s CPU 0.05s WALL ( 290 calls) cdiaghg : 17.14s CPU 17.18s WALL ( 378 calls) cegterg:over : 2.69s CPU 2.67s WALL ( 290 calls) cegterg:upda : 1.72s CPU 1.71s WALL ( 290 calls) cegterg:last : 0.59s CPU 0.62s WALL ( 88 calls) cdiaghg:chol : 0.69s CPU 0.68s WALL ( 378 calls) cdiaghg:inve : 0.49s CPU 0.53s WALL ( 378 calls) cdiaghg:para : 1.18s CPU 1.20s WALL ( 756 calls) Called by h_psi: h_psi:vloc : 30.40s CPU 30.77s WALL ( 389 calls) h_psi:vnl : 6.94s CPU 6.95s WALL ( 389 calls) add_vuspsi : 3.76s CPU 3.68s WALL ( 389 calls) General routines calbec : 4.32s CPU 4.40s WALL ( 477 calls) fft : 0.16s CPU 0.14s WALL ( 263 calls) ffts : 0.02s CPU 0.03s WALL ( 68 calls) fftw : 34.90s CPU 35.21s WALL ( 160032 calls) interpolate : 0.06s CPU 0.06s WALL ( 68 calls) Parallel routines fft_scatter : 25.10s CPU 25.38s WALL ( 160363 calls) PWSCF : 1m23.54s CPU 1m26.39s WALL This run was terminated on: 8:35: 1 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=