Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 2:43 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 67 54 15 2491 1821 277 Max 68 55 16 2495 1837 282 Sum 2417 1977 561 89727 65867 10059 bravais-lattice index = 14 lattice parameter (alat) = 10.6191 a.u. unit-cell volume = 1197.4747 (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)= 10.619126 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Os 16.00 190.23000 Os( 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: 89727 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 65867 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.96 Mb ( 468, 134) NL pseudopotentials 1.46 Mb ( 234, 408) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2494) G-vector shells 0.00 Mb ( 517) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.83 Mb ( 468, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.67 Mb ( 408, 2, 134) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 111.99873, renormalised to 112.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 51.0 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 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.69E-04, avg # of iterations = 2.0 total cpu time spent up to now is 17.0 secs total energy = -967.00837986 Ry Harris-Foulkes estimate = -967.13682296 Ry estimated scf accuracy < 0.30552172 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-04, avg # of iterations = 3.0 total cpu time spent up to now is 24.3 secs total energy = -966.94918911 Ry Harris-Foulkes estimate = -967.16190870 Ry estimated scf accuracy < 0.45850788 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-04, avg # of iterations = 2.5 total cpu time spent up to now is 30.8 secs total energy = -967.06206489 Ry Harris-Foulkes estimate = -967.08844618 Ry estimated scf accuracy < 0.07830197 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.99E-05, avg # of iterations = 2.0 total cpu time spent up to now is 36.6 secs total energy = -967.07344561 Ry Harris-Foulkes estimate = -967.07360577 Ry estimated scf accuracy < 0.00048658 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-07, avg # of iterations = 5.5 total cpu time spent up to now is 47.0 secs total energy = -967.07383569 Ry Harris-Foulkes estimate = -967.07385558 Ry estimated scf accuracy < 0.00007565 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-08, avg # of iterations = 1.6 total cpu time spent up to now is 52.3 secs total energy = -967.07384293 Ry Harris-Foulkes estimate = -967.07384374 Ry estimated scf accuracy < 0.00000301 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-09, avg # of iterations = 3.1 total cpu time spent up to now is 59.9 secs total energy = -967.07384420 Ry Harris-Foulkes estimate = -967.07384429 Ry estimated scf accuracy < 0.00000031 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-10, avg # of iterations = 2.0 total cpu time spent up to now is 65.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8289 PWs) bands (ev): -70.4343 -70.4343 -70.4338 -70.4338 -70.4338 -70.4338 -70.4338 -70.4338 -38.8795 -38.8795 -38.8785 -38.8785 -38.8785 -38.8785 -38.8750 -38.8750 -26.8519 -26.8519 -26.8519 -26.8519 -26.8384 -26.8384 -26.8384 -26.8384 -26.6982 -26.6982 -26.6886 -26.6886 -26.6832 -26.6832 -26.6832 -26.6832 -2.1039 -2.1039 -0.4444 -0.4444 -0.4444 -0.4444 -0.4431 -0.4431 2.1514 2.1514 2.2954 2.2954 2.2954 2.2954 3.2970 3.2970 7.2503 7.2503 7.2503 7.2503 7.2975 7.2975 8.7410 8.7410 8.7410 8.7410 8.8100 8.8100 8.8533 8.8533 8.8533 8.8533 9.0820 9.0820 9.4688 9.4688 9.4688 9.4688 9.5466 9.5466 9.5652 9.5652 9.5652 9.5652 9.5953 9.5953 9.8268 9.8268 9.8268 9.8268 11.5114 11.5114 11.8615 11.8615 11.8615 11.8615 12.4191 12.4191 12.7135 12.7135 12.7135 12.7135 13.4262 13.4262 13.4262 13.4262 13.5918 13.5918 13.9856 13.9856 13.9856 13.9856 14.2189 14.2189 14.2189 14.2189 14.4406 14.4406 14.5695 14.5695 14.7151 14.7151 16.6897 16.6897 16.7530 16.7530 16.7530 16.7530 17.7438 17.7438 17.7438 17.7438 17.8814 17.8814 19.9685 19.9685 19.9685 19.9685 20.4651 20.4651 20.4651 20.4651 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 0.3287 0.3287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8265 PWs) bands (ev): -70.4341 -70.4341 -70.4339 -70.4339 -70.4339 -70.4339 -70.4339 -70.4339 -38.8792 -38.8792 -38.8786 -38.8786 -38.8781 -38.8781 -38.8755 -38.8755 -26.8506 -26.8506 -26.8505 -26.8505 -26.8396 -26.8396 -26.8394 -26.8394 -26.6963 -26.6963 -26.6888 -26.6888 -26.6845 -26.6845 -26.6838 -26.6838 -1.8723 -1.8723 -0.6708 -0.6708 -0.3445 -0.3445 -0.3379 -0.3379 2.0732 2.0732 2.2002 2.2002 2.2443 2.2443 2.9012 2.9012 7.3021 7.3021 7.3572 7.3572 7.4601 7.4601 7.9814 7.9814 8.2694 8.2694 8.5003 8.5003 8.8031 8.8031 8.8980 8.8980 9.1476 9.1476 9.3050 9.3050 9.4039 9.4039 9.6039 9.6039 9.6816 9.6816 9.8121 9.8121 10.0523 10.0523 10.6024 10.6024 10.8230 10.8230 11.0898 11.0898 11.1607 11.1607 12.1680 12.1680 12.7887 12.7887 13.0866 13.0866 13.2260 13.2260 13.2916 13.2916 13.3840 13.3840 13.6148 13.6148 13.8481 13.8481 13.9580 13.9580 14.0261 14.0261 14.2554 14.2554 14.4829 14.4829 14.5901 14.5901 15.5321 15.5321 16.7261 16.7261 16.8646 16.8646 16.9453 16.9453 17.5798 17.5798 17.6286 17.6286 17.7710 17.7710 18.7417 18.7417 19.5078 19.5078 19.5310 19.5310 19.9263 19.9263 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 0.9998 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 = 0.0000 0.0000-0.5000 ( 8186 PWs) bands (ev): -70.4340 -70.4340 -70.4340 -70.4340 -70.4338 -70.4338 -70.4338 -70.4338 -38.8788 -38.8788 -38.8788 -38.8788 -38.8769 -38.8769 -38.8769 -38.8769 -26.8488 -26.8488 -26.8488 -26.8488 -26.8411 -26.8411 -26.8411 -26.8411 -26.6919 -26.6919 -26.6919 -26.6919 -26.6850 -26.6850 -26.6850 -26.6850 -1.2796 -1.2796 -1.2796 -1.2796 -0.2263 -0.2263 -0.2263 -0.2263 2.0752 2.0752 2.0752 2.0752 2.3527 2.3527 2.3527 2.3527 7.2281 7.2281 7.2281 7.2281 7.5907 7.5907 7.5907 7.5907 8.0615 8.0615 8.0615 8.0615 9.0852 9.0852 9.0852 9.0852 9.2618 9.2618 9.2618 9.2618 9.7687 9.7687 9.7687 9.7687 10.0758 10.0758 10.0758 10.0758 10.3516 10.3516 10.3516 10.3516 10.8886 10.8886 10.8886 10.8886 11.6338 11.6338 11.6338 11.6338 12.8172 12.8172 12.8172 12.8172 13.3304 13.3304 13.3304 13.3304 13.8227 13.8227 13.8227 13.8227 13.9477 13.9477 13.9477 13.9477 14.2934 14.2934 14.2934 14.2934 14.6663 14.6663 14.6663 14.6663 16.5629 16.5629 16.5629 16.5629 16.6833 16.6833 16.6833 16.6833 17.9745 17.9745 17.9745 17.9745 18.2807 18.2807 18.2807 18.2807 18.4090 18.4090 18.4090 18.4090 19.3780 19.3780 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 0.9464 0.9464 0.9464 0.9464 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8246 PWs) bands (ev): -70.4341 -70.4341 -70.4339 -70.4339 -70.4339 -70.4339 -70.4339 -70.4339 -38.8790 -38.8790 -38.8784 -38.8784 -38.8782 -38.8782 -38.8760 -38.8760 -26.8505 -26.8505 -26.8486 -26.8486 -26.8413 -26.8413 -26.8396 -26.8396 -26.6949 -26.6949 -26.6889 -26.6889 -26.6860 -26.6860 -26.6840 -26.6840 -1.6472 -1.6472 -0.5298 -0.5298 -0.5238 -0.5238 -0.2716 -0.2716 1.9648 1.9648 2.0349 2.0349 2.2035 2.2035 2.5740 2.5740 7.2500 7.2500 7.3425 7.3425 7.5670 7.5670 8.0353 8.0353 8.1365 8.1365 8.2675 8.2675 8.4848 8.4848 8.5929 8.5929 9.2634 9.2634 9.3427 9.3427 9.5609 9.5609 9.6559 9.6559 9.8960 9.8960 9.9951 9.9951 10.4974 10.4974 10.6941 10.6941 11.1277 11.1277 11.2098 11.2098 11.3252 11.3252 12.4295 12.4295 12.9008 12.9008 13.0463 13.0463 13.2077 13.2077 13.3565 13.3565 13.4408 13.4408 13.4922 13.4922 13.6909 13.6909 13.8943 13.8943 14.0922 14.0922 14.2263 14.2263 14.4267 14.4267 14.5989 14.5989 16.0495 16.0495 16.6863 16.6863 17.0070 17.0070 17.1871 17.1871 17.5645 17.5645 17.6671 17.6671 17.7342 17.7342 18.4467 18.4467 18.8107 18.8107 19.1262 19.1262 19.3172 19.3172 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8236 PWs) bands (ev): -70.4340 -70.4340 -70.4340 -70.4340 -70.4339 -70.4339 -70.4339 -70.4339 -38.8786 -38.8786 -38.8786 -38.8786 -38.8772 -38.8772 -38.8772 -38.8772 -26.8485 -26.8485 -26.8485 -26.8485 -26.8415 -26.8415 -26.8415 -26.8415 -26.6915 -26.6915 -26.6915 -26.6915 -26.6855 -26.6855 -26.6855 -26.6855 -1.0784 -1.0784 -1.0784 -1.0784 -0.2822 -0.2822 -0.2822 -0.2822 1.9920 1.9920 1.9920 1.9920 2.0947 2.0947 2.0947 2.0947 7.4230 7.4230 7.4230 7.4230 7.5246 7.5246 7.5246 7.5246 7.8235 7.8235 7.8235 7.8235 8.6531 8.6531 8.6531 8.6531 9.7108 9.7108 9.7108 9.7108 9.8652 9.8652 9.8652 9.8652 10.0852 10.0852 10.0852 10.0852 10.3613 10.3613 10.3613 10.3613 11.5484 11.5484 11.5484 11.5484 11.8694 11.8694 11.8694 11.8694 12.7178 12.7178 12.7178 12.7178 13.2778 13.2778 13.2778 13.2778 13.5451 13.5451 13.5451 13.5451 13.8916 13.8916 13.8916 13.8916 14.2470 14.2470 14.2470 14.2470 14.5470 14.5470 14.5470 14.5470 16.7594 16.7594 16.7594 16.7594 16.8932 16.8932 16.8932 16.8932 17.9278 17.9278 17.9278 17.9278 18.0910 18.0910 18.0910 18.0910 18.5343 18.5343 18.5343 18.5343 19.0703 19.0703 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 ( 8260 PWs) bands (ev): -70.4339 -70.4339 -70.4339 -70.4339 -70.4339 -70.4339 -70.4339 -70.4339 -38.8780 -38.8780 -38.8780 -38.8780 -38.8778 -38.8778 -38.8778 -38.8778 -26.8482 -26.8482 -26.8482 -26.8482 -26.8419 -26.8419 -26.8419 -26.8419 -26.6911 -26.6911 -26.6911 -26.6911 -26.6860 -26.6860 -26.6860 -26.6860 -0.6188 -0.6188 -0.6188 -0.6188 -0.6057 -0.6057 -0.6057 -0.6057 1.8854 1.8854 1.8854 1.8854 1.8979 1.8979 1.8979 1.8979 7.2641 7.2641 7.2641 7.2641 7.2831 7.2831 7.2831 7.2831 8.2571 8.2571 8.2571 8.2571 8.3152 8.3152 8.3152 8.3152 10.0402 10.0402 10.0402 10.0402 10.1104 10.1104 10.1104 10.1104 10.3801 10.3801 10.3801 10.3801 10.4326 10.4326 10.4326 10.4326 11.5245 11.5245 11.5245 11.5245 11.5474 11.5474 11.5474 11.5474 12.9475 12.9475 12.9475 12.9475 13.0870 13.0870 13.0870 13.0870 13.7578 13.7578 13.7578 13.7578 13.8742 13.8742 13.8742 13.8742 14.2673 14.2673 14.2673 14.2673 14.4280 14.4280 14.4280 14.4280 16.9483 16.9483 16.9483 16.9483 17.0396 17.0396 17.0396 17.0396 17.7960 17.7960 17.7960 17.7960 17.8927 17.8927 17.8927 17.8927 18.5860 18.5860 18.5860 18.5860 18.7431 18.7432 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 ( 8261 PWs) bands (ev): -70.4341 -70.4341 -70.4339 -70.4339 -70.4339 -70.4339 -70.4339 -70.4339 -38.8787 -38.8787 -38.8783 -38.8783 -38.8782 -38.8782 -38.8764 -38.8764 -26.8500 -26.8500 -26.8482 -26.8482 -26.8432 -26.8432 -26.8389 -26.8389 -26.6944 -26.6944 -26.6889 -26.6889 -26.6860 -26.6860 -26.6845 -26.6845 -1.4293 -1.4293 -0.4266 -0.4266 -0.4012 -0.4012 -0.3930 -0.3930 1.8184 1.8184 1.8587 1.8587 2.1142 2.1142 2.2797 2.2797 7.1723 7.1723 7.4104 7.4104 7.4260 7.4260 8.0573 8.0573 8.0757 8.0757 8.1335 8.1335 8.4310 8.4310 8.8500 8.8500 8.9442 8.9442 9.2202 9.2202 9.2521 9.2521 10.1207 10.1207 10.4279 10.4279 10.5191 10.5191 10.6612 10.6612 10.9338 10.9338 10.9852 10.9852 11.2497 11.2497 11.8328 11.8328 12.0418 12.0418 12.9845 12.9845 13.1178 13.1178 13.1584 13.1584 13.2495 13.2495 13.3828 13.3828 13.3935 13.3935 13.8139 13.8139 13.9196 13.9196 14.0676 14.0676 14.2362 14.2362 14.2446 14.2446 14.5776 14.5776 16.4460 16.4460 16.7650 16.7650 17.1299 17.1299 17.1422 17.1422 17.6774 17.6774 17.8173 17.8173 17.9026 17.9026 18.3321 18.3321 18.4453 18.4453 18.6370 18.6370 19.0722 19.0722 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 ( 8238 PWs) bands (ev): -70.4340 -70.4340 -70.4340 -70.4340 -70.4339 -70.4339 -70.4339 -70.4339 -38.8785 -38.8785 -38.8783 -38.8783 -38.8774 -38.8774 -38.8773 -38.8773 -26.8494 -26.8494 -26.8472 -26.8472 -26.8453 -26.8453 -26.8385 -26.8385 -26.6940 -26.6940 -26.6884 -26.6884 -26.6867 -26.6867 -26.6848 -26.6848 -0.8935 -0.8935 -0.8865 -0.8865 -0.2756 -0.2756 -0.2585 -0.2585 1.7095 1.7095 1.7424 1.7424 1.9459 1.9459 1.9868 1.9868 7.1018 7.1018 7.1680 7.1680 7.6432 7.6432 7.6513 7.6513 7.9176 7.9176 7.9688 7.9688 8.7191 8.7191 8.7842 8.7842 9.3151 9.3151 9.3649 9.3649 9.8459 9.8459 9.8562 9.8562 10.4171 10.4171 10.4229 10.4229 10.9789 10.9789 11.0728 11.0728 11.4730 11.4730 11.4933 11.4933 11.8903 11.8903 11.9163 11.9163 12.9167 12.9167 12.9557 12.9557 13.2071 13.2071 13.2440 13.2440 13.2950 13.2950 13.4585 13.4585 13.5648 13.5648 13.8480 13.8480 14.0717 14.0717 14.0976 14.0976 14.4128 14.4128 14.4661 14.4661 16.8666 16.8666 16.9287 16.9287 17.4036 17.4036 17.5252 17.5252 17.8039 17.8039 17.8261 17.8261 17.9842 17.9842 18.0397 18.0397 18.4195 18.4195 18.4730 18.4730 18.6231 18.6231 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 ( 8240 PWs) bands (ev): -70.4339 -70.4339 -70.4339 -70.4339 -70.4339 -70.4339 -70.4339 -70.4339 -38.8782 -38.8782 -38.8778 -38.8778 -38.8778 -38.8778 -38.8778 -38.8778 -26.8484 -26.8484 -26.8484 -26.8484 -26.8466 -26.8466 -26.8374 -26.8374 -26.6949 -26.6949 -26.6873 -26.6873 -26.6858 -26.6858 -26.6858 -26.6858 -0.4945 -0.4945 -0.4712 -0.4712 -0.4679 -0.4679 -0.4674 -0.4674 1.6461 1.6461 1.6500 1.6500 1.6549 1.6549 1.6553 1.6553 7.2225 7.2225 7.2266 7.2266 7.2285 7.2285 7.2699 7.2699 8.3510 8.3510 8.4043 8.4043 8.4265 8.4265 8.4315 8.4315 9.5643 9.5643 9.6324 9.6324 9.6340 9.6340 9.6377 9.6377 11.0767 11.0767 11.1485 11.1485 11.2112 11.2112 11.2158 11.2158 11.6746 11.6746 11.6979 11.6979 11.8281 11.8281 11.8337 11.8337 12.8845 12.8845 12.9169 12.9169 12.9547 12.9547 13.0414 13.0414 13.3954 13.3954 13.4171 13.4171 13.4520 13.4520 13.5310 13.5310 13.8990 13.8990 14.1379 14.1379 14.1625 14.1625 14.2168 14.2168 17.2512 17.2512 17.2952 17.2952 17.3299 17.3299 17.5151 17.5151 17.8054 17.8054 17.9628 17.9628 17.9898 17.9898 18.0863 18.0863 18.4861 18.4861 18.5617 18.5617 18.6492 18.6492 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 ( 8240 PWs) bands (ev): -70.4339 -70.4339 -70.4339 -70.4339 -70.4339 -70.4339 -70.4339 -70.4339 -38.8782 -38.8782 -38.8778 -38.8778 -38.8778 -38.8778 -38.8778 -38.8778 -26.8486 -26.8486 -26.8486 -26.8486 -26.8486 -26.8486 -26.8356 -26.8356 -26.6965 -26.6965 -26.6857 -26.6857 -26.6857 -26.6857 -26.6857 -26.6857 -0.3338 -0.3338 -0.2961 -0.2961 -0.2961 -0.2961 -0.2961 -0.2961 1.3836 1.3836 1.3836 1.3836 1.3836 1.3836 1.3851 1.3851 7.1728 7.1728 7.1728 7.1728 7.1728 7.1728 7.2167 7.2167 8.5904 8.5904 8.6829 8.6829 8.6829 8.6829 8.6829 8.6829 9.1531 9.1531 9.2299 9.2299 9.2299 9.2299 9.2299 9.2299 11.9839 11.9839 11.9839 11.9839 11.9839 11.9839 12.3319 12.3319 12.3319 12.3319 12.3319 12.3319 12.3590 12.3590 12.3899 12.3899 12.4809 12.4809 12.4809 12.4809 12.4809 12.4809 12.5638 12.5638 12.8040 12.8040 12.8126 12.8126 12.8126 12.8126 12.8126 12.8126 13.5646 13.5646 13.8504 13.8504 13.8504 13.8504 13.8504 13.8504 17.2972 17.2972 17.2972 17.2972 17.2972 17.2972 17.5286 17.5286 18.4120 18.4120 18.4120 18.4120 18.4120 18.4120 18.5586 18.5586 18.6441 18.6441 18.8579 18.8579 18.8579 18.8579 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 ( 8236 PWs) bands (ev): -70.4340 -70.4340 -70.4340 -70.4340 -70.4339 -70.4339 -70.4339 -70.4339 -38.8787 -38.8787 -38.8785 -38.8785 -38.8773 -38.8773 -38.8771 -38.8771 -26.8500 -26.8500 -26.8455 -26.8455 -26.8444 -26.8444 -26.8401 -26.8401 -26.6927 -26.6927 -26.6891 -26.6891 -26.6879 -26.6879 -26.6842 -26.6842 -1.0826 -1.0826 -1.0770 -1.0770 -0.2860 -0.2860 -0.2686 -0.2686 1.8616 1.8616 1.9037 1.9037 2.1824 2.1824 2.2392 2.2392 7.0384 7.0384 7.1033 7.1033 7.6384 7.6384 7.6415 7.6415 8.1688 8.1688 8.2181 8.2181 8.6052 8.6052 8.7565 8.7565 9.5635 9.5635 9.6058 9.6058 9.8742 9.8742 9.8815 9.8815 10.0822 10.0822 10.1251 10.1251 10.2948 10.2948 10.3697 10.3697 11.2134 11.2134 11.2559 11.2559 11.8600 11.8600 11.8788 11.8788 13.1225 13.1225 13.1445 13.1445 13.2205 13.2205 13.2757 13.2757 13.5836 13.5836 13.5852 13.5852 13.7702 13.7702 13.9001 13.9001 14.1947 14.1947 14.2646 14.2646 14.4524 14.4524 14.5397 14.5397 16.5915 16.5915 16.6914 16.6914 17.1582 17.1582 17.3115 17.3115 17.8230 17.8230 17.8977 17.8977 18.0426 18.0426 18.0811 18.0811 18.3912 18.3912 18.4072 18.4072 18.7382 18.7382 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 14.7054 ev ! total energy = -967.07384423 Ry Harris-Foulkes estimate = -967.07384424 Ry estimated scf accuracy < 7.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -224.65450574 Ry hartree contribution = 171.19459849 Ry xc contribution = -194.69274671 Ry ewald contribution = -718.92112930 Ry smearing contrib. (-TS) = -0.00006097 Ry convergence has been achieved in 8 iterations Writing output data file OsS2.save init_run : 2.20s CPU 2.30s WALL ( 1 calls) electrons : 60.74s CPU 61.28s WALL ( 1 calls) Called by init_run: wfcinit : 1.88s CPU 1.92s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 51.52s CPU 51.93s WALL ( 9 calls) sum_band : 7.89s CPU 7.98s WALL ( 9 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 : 1.37s CPU 1.40s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.17s WALL ( 209 calls) cegterg : 48.71s CPU 49.08s WALL ( 99 calls) Called by sum_band: sum_band:bec : 1.43s CPU 1.43s WALL ( 99 calls) addusdens : 0.56s CPU 0.57s WALL ( 9 calls) Called by *egterg: h_psi : 29.66s CPU 29.97s WALL ( 382 calls) s_psi : 4.76s CPU 4.78s WALL ( 382 calls) g_psi : 0.06s CPU 0.06s WALL ( 272 calls) cdiaghg : 10.00s CPU 10.12s WALL ( 360 calls) cegterg:over : 2.08s CPU 2.05s WALL ( 272 calls) cegterg:upda : 1.56s CPU 1.57s WALL ( 272 calls) cegterg:last : 0.71s CPU 0.68s WALL ( 99 calls) cdiaghg:chol : 0.59s CPU 0.64s WALL ( 360 calls) cdiaghg:inve : 0.50s CPU 0.49s WALL ( 360 calls) cdiaghg:para : 0.82s CPU 0.87s WALL ( 720 calls) Called by h_psi: h_psi:vloc : 21.85s CPU 22.18s WALL ( 382 calls) h_psi:vnl : 7.69s CPU 7.67s WALL ( 382 calls) add_vuspsi : 4.20s CPU 4.18s WALL ( 382 calls) General routines calbec : 4.82s CPU 4.80s WALL ( 481 calls) fft : 0.09s CPU 0.09s WALL ( 273 calls) ffts : 0.03s CPU 0.02s WALL ( 72 calls) fftw : 24.63s CPU 25.05s WALL ( 165776 calls) interpolate : 0.05s CPU 0.05s WALL ( 72 calls) Parallel routines fft_scatter : 8.22s CPU 8.30s WALL ( 166121 calls) PWSCF : 1m 6.58s CPU 1m 8.40s WALL This run was terminated on: 21: 3:51 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=