Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:24:36 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 51 51 14 2365 2365 344 Max 52 52 16 2374 2374 347 Sum 3713 3713 1033 170589 170589 24837 bravais-lattice index = 14 lattice parameter (alat) = 12.0772 a.u. unit-cell volume = 1761.5824 (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 = 80.0000 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)= 12.077239 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 Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 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 atomic species valence mass pseudopotential Te 6.00 127.60000 Te( 1.00) Ru 16.00 101.07000 Ru( 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: 170589 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.21 Mb ( 594, 134) NL pseudopotentials 1.85 Mb ( 297, 408) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2367) G-vector shells 0.01 Mb ( 656) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.86 Mb ( 594, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.67 Mb ( 408, 2, 134) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 111.99516, renormalised to 112.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 53.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.44E-04, avg # of iterations = 1.2 total cpu time spent up to now is 36.7 secs total energy = -981.65544355 Ry Harris-Foulkes estimate = -982.21858793 Ry estimated scf accuracy < 0.84905576 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.58E-04, avg # of iterations = 3.2 total cpu time spent up to now is 54.4 secs total energy = -981.31890459 Ry Harris-Foulkes estimate = -982.50815489 Ry estimated scf accuracy < 3.33672864 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.58E-04, avg # of iterations = 3.0 total cpu time spent up to now is 69.3 secs total energy = -981.93288273 Ry Harris-Foulkes estimate = -982.00077610 Ry estimated scf accuracy < 0.23990496 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-04, avg # of iterations = 2.0 total cpu time spent up to now is 84.5 secs total energy = -981.96551036 Ry Harris-Foulkes estimate = -981.96582961 Ry estimated scf accuracy < 0.00125992 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-06, avg # of iterations = 6.1 total cpu time spent up to now is 110.9 secs total energy = -981.96631267 Ry Harris-Foulkes estimate = -981.96638270 Ry estimated scf accuracy < 0.00020691 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-07, avg # of iterations = 2.0 total cpu time spent up to now is 122.7 secs total energy = -981.96633738 Ry Harris-Foulkes estimate = -981.96633843 Ry estimated scf accuracy < 0.00000249 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-09, avg # of iterations = 3.8 total cpu time spent up to now is 143.0 secs total energy = -981.96633829 Ry Harris-Foulkes estimate = -981.96633833 Ry estimated scf accuracy < 0.00000017 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-10, avg # of iterations = 1.7 total cpu time spent up to now is 155.6 secs total energy = -981.96633830 Ry Harris-Foulkes estimate = -981.96633830 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-11, avg # of iterations = 3.3 total cpu time spent up to now is 173.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21247 PWs) bands (ev): -58.8450 -58.8450 -58.8447 -58.8447 -58.8447 -58.8447 -58.8447 -58.8447 -31.4780 -31.4780 -31.4767 -31.4767 -31.4767 -31.4767 -31.4737 -31.4737 -28.3918 -28.3918 -28.3918 -28.3918 -28.3880 -28.3880 -28.3880 -28.3880 -28.2268 -28.2268 -28.2243 -28.2243 -28.2223 -28.2223 -28.2223 -28.2223 -2.0099 -2.0099 -0.1583 -0.1583 -0.1583 -0.1583 -0.1518 -0.1518 1.1297 1.1297 1.1447 1.1447 1.1447 1.1447 2.4140 2.4140 6.0206 6.0206 6.0798 6.0798 6.0798 6.0798 7.1541 7.1541 7.2567 7.2567 7.4134 7.4134 7.4134 7.4134 7.5198 7.5198 7.5198 7.5198 8.1214 8.1214 8.1214 8.1214 8.2377 8.2377 8.2377 8.2377 8.3331 8.3331 8.5097 8.5097 8.5097 8.5097 9.1757 9.1757 10.2869 10.2869 10.3510 10.3510 10.3510 10.3510 10.4736 10.4736 10.5965 10.5965 10.5965 10.5965 10.7576 10.7576 10.7576 10.7576 10.7769 10.7769 10.7769 10.7769 10.8195 10.8195 11.1053 11.1053 11.3459 11.3459 11.3459 11.3459 11.3497 11.3497 11.7276 11.7276 13.1090 13.1090 13.1090 13.1090 13.1572 13.1572 14.0851 14.0851 14.8795 14.8795 14.8795 14.8795 15.5307 15.5307 15.5307 15.5307 15.5738 15.5738 16.4818 16.4818 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 0.0193 0.0193 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21302 PWs) bands (ev): -58.8449 -58.8449 -58.8447 -58.8447 -58.8447 -58.8447 -58.8447 -58.8447 -31.4777 -31.4777 -31.4768 -31.4768 -31.4764 -31.4764 -31.4744 -31.4744 -28.3914 -28.3914 -28.3914 -28.3914 -28.3885 -28.3885 -28.3885 -28.3885 -28.2262 -28.2262 -28.2243 -28.2243 -28.2228 -28.2228 -28.2226 -28.2226 -1.8115 -1.8115 -0.5511 -0.5511 -0.0968 -0.0968 -0.0856 -0.0856 1.1754 1.1754 1.2032 1.2032 1.2168 1.2168 2.0813 2.0813 6.0203 6.0203 6.1404 6.1404 6.2329 6.2329 6.6344 6.6344 7.0750 7.0750 7.1403 7.1403 7.4464 7.4464 7.5659 7.5659 7.8143 7.8143 7.9554 7.9554 8.0748 8.0748 8.1350 8.1350 8.4927 8.4927 8.7346 8.7346 8.9085 8.9085 9.1269 9.1269 9.3881 9.3881 9.6767 9.6767 9.7590 9.7590 10.3082 10.3082 10.3926 10.3926 10.5339 10.5339 10.6706 10.6706 10.7692 10.7692 10.8437 10.8437 10.8900 10.8900 10.9749 10.9749 11.1024 11.1024 11.2262 11.2262 11.3529 11.3529 11.5236 11.5236 11.5726 11.5726 12.3566 12.3566 13.0576 13.0576 13.2065 13.2065 13.3370 13.3370 13.9738 13.9738 14.4238 14.4238 14.8917 14.8917 15.0119 15.0119 15.3383 15.3383 15.4731 15.4731 15.5157 15.5157 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21362 PWs) bands (ev): -58.8448 -58.8448 -58.8448 -58.8448 -58.8447 -58.8447 -58.8447 -58.8447 -31.4772 -31.4772 -31.4772 -31.4772 -31.4755 -31.4755 -31.4755 -31.4755 -28.3910 -28.3910 -28.3910 -28.3910 -28.3889 -28.3889 -28.3889 -28.3889 -28.2250 -28.2250 -28.2250 -28.2250 -28.2230 -28.2230 -28.2230 -28.2230 -1.2632 -1.2632 -1.2632 -1.2632 -0.0215 -0.0215 -0.0215 -0.0215 1.2320 1.2320 1.2320 1.2320 1.5231 1.5231 1.5231 1.5231 5.9558 5.9558 5.9558 5.9558 6.4952 6.4952 6.4952 6.4952 6.7877 6.7877 6.7877 6.7877 7.6817 7.6817 7.6817 7.6817 7.9329 7.9329 7.9329 7.9329 8.5910 8.5910 8.5910 8.5910 8.7165 8.7165 8.7165 8.7165 8.9822 8.9822 8.9822 8.9822 9.3515 9.3515 9.3515 9.3515 10.0387 10.0387 10.0387 10.0387 10.3816 10.3816 10.3816 10.3816 10.7480 10.7480 10.7480 10.7480 10.9389 10.9389 10.9389 10.9389 11.1055 11.1055 11.1055 11.1055 11.4188 11.4188 11.4188 11.4188 11.5468 11.5468 11.5468 11.5468 13.1649 13.1649 13.1649 13.1649 13.3570 13.3570 13.3570 13.3570 14.2376 14.2376 14.2376 14.2376 14.6147 14.6147 14.6147 14.6147 14.9101 14.9101 14.9101 14.9101 15.8042 15.8042 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 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21240 PWs) bands (ev): -58.8449 -58.8449 -58.8447 -58.8447 -58.8447 -58.8447 -58.8447 -58.8447 -31.4774 -31.4774 -31.4766 -31.4766 -31.4763 -31.4763 -31.4748 -31.4748 -28.3914 -28.3914 -28.3909 -28.3909 -28.3890 -28.3890 -28.3884 -28.3884 -28.2258 -28.2258 -28.2242 -28.2242 -28.2231 -28.2231 -28.2227 -28.2227 -1.6181 -1.6181 -0.4312 -0.4312 -0.4227 -0.4227 -0.0715 -0.0715 1.1207 1.1207 1.1862 1.1862 1.3084 1.3084 1.8183 1.8183 5.9970 5.9970 6.1198 6.1198 6.3208 6.3208 6.8472 6.8472 6.9221 6.9221 7.0382 7.0382 7.3255 7.3255 7.4098 7.4098 7.8764 7.8764 8.1095 8.1095 8.1365 8.1365 8.3498 8.3498 8.4974 8.4974 8.6375 8.6375 9.0732 9.0732 9.2862 9.2862 9.6569 9.6569 9.7472 9.7472 9.8346 9.8346 10.3554 10.3554 10.4200 10.4200 10.5181 10.5181 10.6222 10.6222 10.6853 10.6853 10.8143 10.8143 10.9048 10.9048 11.0134 11.0134 11.0816 11.0816 11.3087 11.3087 11.3936 11.3936 11.5190 11.5190 11.5649 11.5649 12.5911 12.5911 13.2232 13.2232 13.3127 13.3127 13.6269 13.6269 13.6504 13.6504 14.2875 14.2875 14.5392 14.5392 14.9288 14.9288 15.1918 15.1918 15.3336 15.3336 15.4255 15.4255 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21278 PWs) bands (ev): -58.8448 -58.8448 -58.8448 -58.8448 -58.8447 -58.8447 -58.8447 -58.8447 -31.4769 -31.4769 -31.4769 -31.4769 -31.4757 -31.4757 -31.4757 -31.4757 -28.3909 -28.3909 -28.3909 -28.3909 -28.3890 -28.3890 -28.3890 -28.3890 -28.2248 -28.2248 -28.2248 -28.2248 -28.2231 -28.2231 -28.2231 -28.2231 -1.0882 -1.0882 -1.0882 -1.0882 -0.1784 -0.1784 -0.1784 -0.1784 1.2348 1.2348 1.2348 1.2348 1.3644 1.3644 1.3644 1.3644 6.2543 6.2543 6.2543 6.2543 6.3719 6.3719 6.3719 6.3719 6.6032 6.6032 6.6032 6.6032 7.6330 7.6330 7.6330 7.6330 8.1576 8.1576 8.1576 8.1576 8.5831 8.5831 8.5831 8.5831 8.7569 8.7569 8.7569 8.7569 8.8577 8.8577 8.8577 8.8577 9.9290 9.9290 9.9290 9.9290 10.1447 10.1447 10.1447 10.1447 10.2920 10.2920 10.2920 10.2920 10.6272 10.6272 10.6272 10.6272 10.8881 10.8881 10.8881 10.8881 11.0509 11.0509 11.0509 11.0509 11.4100 11.4100 11.4100 11.4100 11.5341 11.5341 11.5341 11.5341 13.1559 13.1559 13.1559 13.1559 13.2504 13.2504 13.2504 13.2504 14.2324 14.2324 14.2324 14.2324 14.4829 14.4829 14.4829 14.4829 14.9238 14.9238 14.9238 14.9238 15.7710 15.7710 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 ( 21296 PWs) bands (ev): -58.8447 -58.8447 -58.8447 -58.8447 -58.8447 -58.8447 -58.8447 -58.8447 -31.4765 -31.4765 -31.4765 -31.4765 -31.4761 -31.4761 -31.4761 -31.4761 -28.3908 -28.3908 -28.3908 -28.3908 -28.3891 -28.3891 -28.3891 -28.3891 -28.2246 -28.2246 -28.2246 -28.2246 -28.2234 -28.2234 -28.2234 -28.2234 -0.6365 -0.6365 -0.6365 -0.6365 -0.6359 -0.6359 -0.6359 -0.6359 1.2426 1.2426 1.2426 1.2426 1.2496 1.2496 1.2496 1.2496 6.1184 6.1184 6.1184 6.1184 6.1583 6.1583 6.1583 6.1583 7.2351 7.2351 7.2351 7.2351 7.3108 7.3108 7.3108 7.3108 8.5004 8.5004 8.5004 8.5004 8.5664 8.5664 8.5664 8.5664 9.1378 9.1378 9.1378 9.1378 9.1623 9.1623 9.1623 9.1623 9.5240 9.5240 9.5240 9.5240 9.5504 9.5504 9.5504 9.5504 10.4849 10.4849 10.4849 10.4849 10.4904 10.4904 10.4904 10.4904 11.0759 11.0759 11.0759 11.0759 11.0933 11.0933 11.0933 11.0933 11.4916 11.4916 11.4916 11.4916 11.5294 11.5294 11.5294 11.5294 13.3834 13.3834 13.3834 13.3834 13.4465 13.4465 13.4465 13.4465 14.0475 14.0475 14.0475 14.0475 14.1475 14.1475 14.1475 14.1475 15.1416 15.1416 15.1416 15.1417 15.1949 15.1949 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 ( 21266 PWs) bands (ev): -58.8449 -58.8449 -58.8447 -58.8447 -58.8447 -58.8447 -58.8447 -58.8447 -31.4771 -31.4771 -31.4765 -31.4765 -31.4764 -31.4764 -31.4751 -31.4751 -28.3913 -28.3913 -28.3908 -28.3908 -28.3895 -28.3895 -28.3883 -28.3883 -28.2255 -28.2255 -28.2241 -28.2241 -28.2232 -28.2232 -28.2229 -28.2229 -1.4303 -1.4303 -0.3557 -0.3557 -0.3154 -0.3154 -0.3147 -0.3147 1.0527 1.0527 1.0535 1.0535 1.3378 1.3378 1.5733 1.5733 6.0770 6.0770 6.1721 6.1721 6.2054 6.2054 6.8899 6.8899 6.9786 6.9786 7.0684 7.0684 7.2882 7.2882 7.7350 7.7350 7.8109 7.8109 7.9700 7.9700 8.0045 8.0045 8.6057 8.6057 8.7487 8.7487 8.7896 8.7896 9.2807 9.2807 9.3888 9.3888 9.5082 9.5082 9.7638 9.7638 10.0557 10.0557 10.2222 10.2222 10.4186 10.4186 10.4979 10.4979 10.5529 10.5529 10.5958 10.5958 10.6067 10.6067 10.6859 10.6859 11.1156 11.1156 11.1907 11.1907 11.1965 11.1965 11.3901 11.3901 11.5320 11.5320 11.5504 11.5504 12.9541 12.9541 13.5153 13.5153 13.5655 13.5655 13.6610 13.6610 13.6900 13.6900 14.1767 14.1767 14.1984 14.1984 14.8773 14.8773 14.9686 14.9686 15.1406 15.1406 15.3109 15.3109 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21300 PWs) bands (ev): -58.8448 -58.8448 -58.8448 -58.8448 -58.8447 -58.8447 -58.8447 -58.8447 -31.4769 -31.4769 -31.4766 -31.4766 -31.4760 -31.4760 -31.4758 -31.4758 -28.3911 -28.3911 -28.3905 -28.3905 -28.3900 -28.3900 -28.3882 -28.3882 -28.2253 -28.2253 -28.2241 -28.2241 -28.2235 -28.2235 -28.2230 -28.2230 -0.9243 -0.9243 -0.9239 -0.9239 -0.2113 -0.2113 -0.2094 -0.2094 0.9992 0.9992 1.0017 1.0017 1.2968 1.2968 1.3065 1.3065 6.0662 6.0662 6.0716 6.0716 6.5306 6.5306 6.5797 6.5797 6.8476 6.8476 6.8756 6.8756 7.6590 7.6590 7.7289 7.7289 8.1195 8.1195 8.1910 8.1910 8.5206 8.5206 8.5374 8.5374 8.7504 8.7504 8.8266 8.8266 9.2973 9.2973 9.3097 9.3097 9.6711 9.6711 9.6752 9.6752 10.0718 10.0718 10.1438 10.1438 10.4112 10.4112 10.4200 10.4200 10.6019 10.6019 10.6232 10.6232 10.7206 10.7206 10.7402 10.7402 10.8486 10.8486 10.9749 10.9749 11.2097 11.2097 11.2372 11.2372 11.5546 11.5546 11.5610 11.5610 13.2396 13.2396 13.2748 13.2748 13.7996 13.7996 13.8502 13.8502 13.9300 13.9300 13.9534 13.9534 14.5557 14.5557 14.6052 14.6052 14.8154 14.8154 14.8689 14.8689 15.2107 15.2107 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 0.9998 0.9998 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21336 PWs) bands (ev): -58.8448 -58.8448 -58.8447 -58.8447 -58.8447 -58.8447 -58.8447 -58.8447 -31.4767 -31.4767 -31.4763 -31.4763 -31.4761 -31.4761 -31.4761 -31.4761 -28.3908 -28.3908 -28.3908 -28.3908 -28.3903 -28.3903 -28.3879 -28.3879 -28.2254 -28.2254 -28.2237 -28.2237 -28.2234 -28.2234 -28.2234 -28.2234 -0.5196 -0.5196 -0.5183 -0.5183 -0.5181 -0.5181 -0.5179 -0.5179 1.0200 1.0200 1.0203 1.0203 1.0226 1.0226 1.0292 1.0292 6.2100 6.2100 6.2690 6.2690 6.2808 6.2808 6.2964 6.2964 7.3037 7.3037 7.3495 7.3495 7.3891 7.3891 7.4118 7.4118 8.4054 8.4054 8.4244 8.4244 8.4618 8.4618 8.4741 8.4741 9.2503 9.2503 9.3599 9.3599 9.3923 9.3923 9.3926 9.3926 9.6826 9.6826 9.6901 9.6901 9.7128 9.7128 9.7155 9.7155 10.4283 10.4283 10.4326 10.4326 10.4517 10.4517 10.4704 10.4704 10.8134 10.8134 10.8353 10.8353 10.9395 10.9395 10.9582 10.9582 11.2040 11.2040 11.2271 11.2271 11.2424 11.2424 11.2879 11.2879 13.3952 13.3952 13.4144 13.4144 13.4267 13.4267 13.4347 13.4347 14.2476 14.2476 14.3194 14.3194 14.3498 14.3498 14.4531 14.4531 14.9438 14.9438 15.0341 15.0342 15.0696 15.0696 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 ( 21368 PWs) bands (ev): -58.8448 -58.8448 -58.8447 -58.8447 -58.8447 -58.8447 -58.8447 -58.8447 -31.4769 -31.4769 -31.4762 -31.4762 -31.4762 -31.4762 -31.4762 -31.4762 -28.3909 -28.3909 -28.3909 -28.3909 -28.3909 -28.3909 -28.3874 -28.3874 -28.2258 -28.2258 -28.2234 -28.2234 -28.2234 -28.2234 -28.2234 -28.2234 -0.3653 -0.3653 -0.3630 -0.3630 -0.3630 -0.3630 -0.3630 -0.3630 0.7677 0.7677 0.7677 0.7677 0.7677 0.7677 0.7770 0.7770 6.2836 6.2836 6.3928 6.3928 6.3928 6.3928 6.3928 6.3928 7.7236 7.7236 7.7236 7.7236 7.7236 7.7236 7.7697 7.7697 7.8593 7.8593 7.9187 7.9187 7.9187 7.9187 7.9187 7.9187 9.9327 9.9327 9.9327 9.9327 9.9327 9.9327 9.9889 9.9889 9.9889 9.9889 9.9889 9.9889 9.9995 9.9995 10.2200 10.2200 10.2200 10.2200 10.2200 10.2200 10.2438 10.2438 10.3930 10.3930 10.5051 10.5051 10.7447 10.7447 10.7473 10.7473 10.7473 10.7473 10.7473 10.7473 10.8408 10.8408 10.8408 10.8408 10.8408 10.8408 13.0973 13.0973 13.0973 13.0973 13.0973 13.0973 13.1487 13.1487 14.5967 14.5967 14.6237 14.6237 14.6237 14.6237 14.6237 14.6237 15.0011 15.0011 15.0011 15.0011 15.0013 15.0016 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 ( 21278 PWs) bands (ev): -58.8448 -58.8448 -58.8448 -58.8448 -58.8447 -58.8447 -58.8447 -58.8447 -31.4770 -31.4770 -31.4767 -31.4767 -31.4758 -31.4758 -31.4756 -31.4756 -28.3913 -28.3913 -28.3901 -28.3901 -28.3898 -28.3898 -28.3886 -28.3886 -28.2251 -28.2251 -28.2243 -28.2243 -28.2237 -28.2237 -28.2228 -28.2228 -1.0896 -1.0896 -1.0894 -1.0894 -0.1700 -0.1700 -0.1680 -0.1680 1.1197 1.1197 1.1246 1.1246 1.4731 1.4731 1.4866 1.4866 5.8569 5.8569 5.8728 5.8728 6.5479 6.5479 6.6079 6.6079 7.0039 7.0039 7.0911 7.0911 7.3297 7.3297 7.5257 7.5257 8.1885 8.1885 8.3731 8.3731 8.3915 8.3915 8.4180 8.4180 8.6531 8.6531 8.6882 8.6882 9.0189 9.0189 9.0678 9.0678 9.4960 9.4960 9.5368 9.5368 10.1229 10.1229 10.1541 10.1541 10.5624 10.5624 10.5999 10.5999 10.6732 10.6732 10.6788 10.6788 10.8362 10.8362 10.9168 10.9168 11.0130 11.0130 11.0189 11.0189 11.3457 11.3457 11.3527 11.3527 11.5362 11.5362 11.5764 11.5764 13.0388 13.0388 13.0643 13.0643 13.8075 13.8075 13.9046 13.9046 14.0518 14.0518 14.0767 14.0767 14.4094 14.4094 14.5787 14.5787 14.8007 14.8007 14.8507 14.8507 15.2878 15.2878 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.6741 ev ! total energy = -981.96633830 Ry Harris-Foulkes estimate = -981.96633830 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -382.64165105 Ry hartree contribution = 245.36806530 Ry xc contribution = -214.50182227 Ry ewald contribution = -630.19092180 Ry smearing contrib. (-TS) = -0.00000848 Ry convergence has been achieved in 9 iterations Writing output data file Te2Ru.save init_run : 4.79s CPU 4.99s WALL ( 1 calls) electrons : 165.89s CPU 166.85s WALL ( 1 calls) Called by init_run: wfcinit : 4.27s CPU 4.33s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 145.58s CPU 146.39s WALL ( 10 calls) sum_band : 18.90s CPU 19.01s WALL ( 10 calls) v_of_rho : 0.15s CPU 0.15s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.13s CPU 0.14s WALL ( 10 calls) newd : 1.29s CPU 1.31s WALL ( 10 calls) mix_rho : 0.06s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.26s WALL ( 231 calls) cegterg : 141.50s CPU 142.29s WALL ( 110 calls) Called by sum_band: sum_band:bec : 1.08s CPU 1.08s WALL ( 110 calls) addusdens : 0.34s CPU 0.34s WALL ( 10 calls) Called by *egterg: h_psi : 92.85s CPU 93.55s WALL ( 443 calls) s_psi : 4.95s CPU 4.91s WALL ( 443 calls) g_psi : 0.10s CPU 0.09s WALL ( 322 calls) cdiaghg : 33.77s CPU 33.87s WALL ( 421 calls) cegterg:over : 5.56s CPU 5.55s WALL ( 322 calls) cegterg:upda : 3.43s CPU 3.42s WALL ( 322 calls) cegterg:last : 1.36s CPU 1.38s WALL ( 110 calls) cdiaghg:chol : 1.12s CPU 1.17s WALL ( 421 calls) cdiaghg:inve : 0.96s CPU 0.90s WALL ( 421 calls) cdiaghg:para : 2.62s CPU 2.70s WALL ( 842 calls) Called by h_psi: h_psi:vloc : 81.16s CPU 81.84s WALL ( 443 calls) h_psi:vnl : 11.50s CPU 11.56s WALL ( 443 calls) add_vuspsi : 5.39s CPU 5.43s WALL ( 443 calls) General routines calbec : 8.31s CPU 8.32s WALL ( 553 calls) fft : 0.26s CPU 0.26s WALL ( 192 calls) fftw : 94.50s CPU 95.19s WALL ( 190128 calls) Parallel routines fft_scatter : 78.09s CPU 78.65s WALL ( 190320 calls) PWSCF : 3m 2.14s CPU 3m 5.01s WALL This run was terminated on: 9:27:41 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=