Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:40 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 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 37 30 8 1471 1076 160 Max 38 31 9 1478 1095 167 Sum 2709 2217 621 106143 78205 11753 bravais-lattice index = 14 lattice parameter (alat) = 11.2363 a.u. unit-cell volume = 1418.6368 (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)= 11.236311 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 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 Se 6.00 78.96000 Se( 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: 106143 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 78205 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.56 Mb ( 276, 134) NL pseudopotentials 0.52 Mb ( 138, 248) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1478) G-vector shells 0.00 Mb ( 432) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.26 Mb ( 276, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.01 Mb ( 248, 2, 134) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 111.99839, renormalised to 112.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 38.9 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.49E-04, avg # of iterations = 1.0 total cpu time spent up to now is 15.4 secs total energy = -965.71294640 Ry Harris-Foulkes estimate = -966.11800487 Ry estimated scf accuracy < 0.61414993 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-04, avg # of iterations = 3.1 total cpu time spent up to now is 22.7 secs total energy = -965.54198052 Ry Harris-Foulkes estimate = -966.43080890 Ry estimated scf accuracy < 2.42477496 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-04, avg # of iterations = 3.0 total cpu time spent up to now is 29.4 secs total energy = -965.98137442 Ry Harris-Foulkes estimate = -965.99271252 Ry estimated scf accuracy < 0.03731784 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-05, avg # of iterations = 2.0 total cpu time spent up to now is 34.9 secs total energy = -965.98697434 Ry Harris-Foulkes estimate = -965.98701213 Ry estimated scf accuracy < 0.00021521 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-07, avg # of iterations = 3.7 total cpu time spent up to now is 43.2 secs total energy = -965.98709060 Ry Harris-Foulkes estimate = -965.98710610 Ry estimated scf accuracy < 0.00005136 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-08, avg # of iterations = 1.9 total cpu time spent up to now is 48.4 secs total energy = -965.98709589 Ry Harris-Foulkes estimate = -965.98709638 Ry estimated scf accuracy < 0.00000155 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-09, avg # of iterations = 3.0 total cpu time spent up to now is 55.6 secs total energy = -965.98709651 Ry Harris-Foulkes estimate = -965.98709658 Ry estimated scf accuracy < 0.00000024 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-10, avg # of iterations = 2.0 total cpu time spent up to now is 61.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9771 PWs) bands (ev): -71.6391 -71.6391 -71.6390 -71.6390 -71.6390 -71.6390 -71.6390 -71.6390 -40.0822 -40.0822 -40.0816 -40.0816 -40.0816 -40.0816 -40.0799 -40.0799 -28.0464 -28.0464 -28.0464 -28.0464 -28.0390 -28.0390 -28.0390 -28.0390 -27.8881 -27.8881 -27.8828 -27.8828 -27.8797 -27.8797 -27.8797 -27.8797 -2.9289 -2.9289 -1.3580 -1.3580 -1.3580 -1.3580 -1.3554 -1.3554 0.6116 0.6116 0.7137 0.7137 0.7137 0.7137 1.6045 1.6045 6.5994 6.5994 6.5994 6.5994 6.6260 6.6260 7.7381 7.7381 7.8606 7.8606 7.8606 7.8606 8.0174 8.0174 8.0174 8.0174 8.1134 8.1134 8.7092 8.7092 8.7092 8.7092 8.7696 8.7696 8.8295 8.8295 8.8295 8.8295 8.9068 8.9068 8.9068 8.9068 9.1231 9.1231 10.7202 10.7202 11.1563 11.1563 11.1563 11.1563 11.4379 11.4379 11.7067 11.7067 11.7067 11.7067 12.1027 12.1027 12.1027 12.1027 12.2995 12.2995 12.6084 12.6084 12.6084 12.6084 13.0791 13.0791 13.0800 13.0800 13.0800 13.0800 13.2461 13.2461 13.4454 13.4454 15.3402 15.3402 15.6479 15.6479 15.6479 15.6479 15.7040 15.7040 15.7040 15.7040 15.8421 15.8421 18.2395 18.2395 18.2395 18.2395 18.6548 18.6548 18.7403 18.7403 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 0.0868 0.0868 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9767 PWs) bands (ev): -71.6391 -71.6391 -71.6390 -71.6390 -71.6389 -71.6389 -71.6389 -71.6389 -40.0821 -40.0821 -40.0817 -40.0817 -40.0814 -40.0814 -40.0802 -40.0802 -28.0457 -28.0457 -28.0457 -28.0457 -28.0396 -28.0396 -28.0396 -28.0396 -27.8870 -27.8870 -27.8829 -27.8829 -27.8805 -27.8805 -27.8801 -27.8801 -2.7233 -2.7233 -1.6000 -1.6000 -1.2805 -1.2805 -1.2728 -1.2728 0.5831 0.5831 0.6655 0.6655 0.7007 0.7007 1.3105 1.3105 6.5647 6.5647 6.7102 6.7102 6.8127 6.8127 7.0696 7.0696 7.5704 7.5704 7.5926 7.5926 7.8641 7.8641 8.0907 8.0907 8.3933 8.3933 8.5965 8.5965 8.6176 8.6176 8.7604 8.7604 9.0121 9.0121 9.0990 9.0990 9.1450 9.1450 9.6987 9.6987 9.9576 9.9576 10.2458 10.2458 10.3629 10.3629 11.2404 11.2404 11.7042 11.7042 11.9739 11.9739 11.9912 11.9912 12.1661 12.1661 12.2168 12.2168 12.3898 12.3898 12.5372 12.5372 12.6835 12.6835 12.8450 12.8450 13.0419 13.0419 13.1889 13.1889 13.2854 13.2854 14.1987 14.1987 15.2662 15.2662 15.3683 15.3683 15.4836 15.4836 15.7450 15.7450 15.8604 15.8604 16.0889 16.0889 17.1174 17.1174 17.8371 17.8371 17.8939 17.8939 18.2346 18.2348 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 = 0.0000 0.0000-0.5000 ( 9794 PWs) bands (ev): -71.6390 -71.6390 -71.6390 -71.6390 -71.6390 -71.6390 -71.6390 -71.6390 -40.0819 -40.0819 -40.0819 -40.0819 -40.0808 -40.0808 -40.0808 -40.0808 -28.0448 -28.0448 -28.0448 -28.0448 -28.0405 -28.0405 -28.0405 -28.0405 -27.8846 -27.8846 -27.8846 -27.8846 -27.8807 -27.8807 -27.8807 -27.8807 -2.1869 -2.1869 -2.1869 -2.1869 -1.1879 -1.1879 -1.1879 -1.1879 0.5996 0.5996 0.5996 0.5996 0.8508 0.8508 0.8508 0.8508 6.4715 6.4715 6.4715 6.4715 6.9494 6.9494 6.9494 6.9494 7.2308 7.2308 7.2308 7.2308 8.3168 8.3168 8.3168 8.3168 8.4771 8.4771 8.4771 8.4771 9.1277 9.1277 9.1277 9.1277 9.2539 9.2539 9.2539 9.2539 9.5249 9.5249 9.5249 9.5249 9.8082 9.8082 9.8082 9.8082 10.7406 10.7406 10.7406 10.7406 11.6498 11.6498 11.6498 11.6498 12.1630 12.1630 12.1630 12.1630 12.5428 12.5428 12.5428 12.5428 12.6658 12.6658 12.6658 12.6658 13.0600 13.0600 13.0600 13.0600 13.3557 13.3557 13.3557 13.3557 15.1262 15.1262 15.1262 15.1262 15.2479 15.2479 15.2479 15.2479 16.3793 16.3793 16.3793 16.3793 16.4821 16.4821 16.4821 16.4821 16.7770 16.7770 16.7770 16.7770 17.8933 17.8933 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 0.9858 0.9858 0.9858 0.9858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9749 PWs) bands (ev): -71.6391 -71.6391 -71.6390 -71.6390 -71.6390 -71.6390 -71.6389 -71.6389 -40.0819 -40.0819 -40.0816 -40.0816 -40.0814 -40.0814 -40.0804 -40.0804 -28.0457 -28.0457 -28.0446 -28.0446 -28.0407 -28.0407 -28.0397 -28.0397 -27.8862 -27.8862 -27.8829 -27.8829 -27.8812 -27.8812 -27.8802 -27.8802 -2.5240 -2.5240 -1.4813 -1.4813 -1.4744 -1.4744 -1.2294 -1.2294 0.5107 0.5107 0.5659 0.5659 0.6924 0.6924 1.0611 1.0611 6.5093 6.5093 6.6522 6.6522 6.8747 6.8747 7.2670 7.2670 7.3520 7.3520 7.4610 7.4610 7.6756 7.6756 7.8704 7.8704 8.4677 8.4677 8.6117 8.6117 8.7488 8.7488 8.9300 8.9300 9.0905 9.0905 9.1540 9.1540 9.6241 9.6241 9.8289 9.8289 10.2562 10.2562 10.3367 10.3367 10.4138 10.4138 11.4476 11.4476 11.7156 11.7156 11.8703 11.8703 12.0296 12.0296 12.1715 12.1715 12.2517 12.2517 12.3017 12.3017 12.4482 12.4482 12.6632 12.6632 12.8630 12.8630 12.9684 12.9684 13.1644 13.1644 13.2833 13.2833 14.5910 14.5910 15.0822 15.0822 15.4215 15.4215 15.6560 15.6560 15.7641 15.7641 16.0604 16.0604 16.1896 16.1896 16.8790 16.8790 17.2865 17.2865 17.4856 17.4856 17.7391 17.7391 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 = 0.0000 0.2500-0.5000 ( 9812 PWs) bands (ev): -71.6391 -71.6391 -71.6391 -71.6391 -71.6390 -71.6390 -71.6390 -71.6390 -40.0817 -40.0817 -40.0817 -40.0817 -40.0810 -40.0810 -40.0810 -40.0810 -28.0446 -28.0446 -28.0446 -28.0446 -28.0408 -28.0408 -28.0408 -28.0408 -27.8844 -27.8844 -27.8844 -27.8844 -27.8811 -27.8811 -27.8811 -27.8811 -2.0104 -2.0104 -2.0104 -2.0104 -1.2633 -1.2633 -1.2633 -1.2633 0.5526 0.5526 0.5526 0.5526 0.6592 0.6592 0.6592 0.6592 6.6936 6.6936 6.6936 6.6936 6.8109 6.8109 6.8109 6.8109 7.0721 7.0721 7.0721 7.0721 7.9890 7.9890 7.9890 7.9890 8.8377 8.8377 8.8377 8.8377 9.1569 9.1569 9.1569 9.1569 9.2755 9.2755 9.2755 9.2755 9.4358 9.4358 9.4358 9.4358 10.6295 10.6295 10.6295 10.6295 10.9067 10.9067 10.9067 10.9067 11.5461 11.5461 11.5461 11.5461 12.0195 12.0195 12.0195 12.0195 12.3198 12.3198 12.3198 12.3198 12.6408 12.6408 12.6408 12.6408 13.0062 13.0062 13.0062 13.0062 13.2267 13.2267 13.2267 13.2267 15.1404 15.1404 15.1404 15.1404 15.3496 15.3496 15.3496 15.3496 16.3183 16.3183 16.3183 16.3183 16.4493 16.4493 16.4493 16.4493 16.9699 16.9699 16.9699 16.9699 17.6635 17.6635 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 ( 9748 PWs) bands (ev): -71.6390 -71.6390 -71.6390 -71.6390 -71.6390 -71.6390 -71.6390 -71.6390 -40.0814 -40.0814 -40.0814 -40.0814 -40.0813 -40.0813 -40.0813 -40.0813 -28.0444 -28.0444 -28.0444 -28.0444 -28.0410 -28.0410 -28.0410 -28.0410 -27.8840 -27.8840 -27.8840 -27.8840 -27.8814 -27.8814 -27.8814 -27.8814 -1.5971 -1.5971 -1.5971 -1.5971 -1.5866 -1.5866 -1.5866 -1.5866 0.4943 0.4943 0.4943 0.4943 0.5063 0.5063 0.5063 0.5063 6.5544 6.5544 6.5544 6.5544 6.5731 6.5731 6.5731 6.5731 7.6100 7.6100 7.6100 7.6100 7.6204 7.6204 7.6204 7.6204 9.2249 9.2249 9.2249 9.2249 9.2367 9.2367 9.2367 9.2367 9.5788 9.5788 9.5788 9.5788 9.5812 9.5812 9.5812 9.5812 10.5012 10.5012 10.5012 10.5012 10.5137 10.5137 10.5137 10.5137 11.7572 11.7572 11.7572 11.7572 11.8868 11.8868 11.8868 11.8868 12.5198 12.5198 12.5198 12.5198 12.6446 12.6446 12.6446 12.6446 12.9950 12.9950 12.9950 12.9950 13.1302 13.1302 13.1302 13.1302 15.4060 15.4060 15.4060 15.4060 15.4337 15.4337 15.4337 15.4337 16.1575 16.1575 16.1575 16.1575 16.1789 16.1789 16.1789 16.1789 17.0903 17.0903 17.0903 17.0903 17.2200 17.2200 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 ( 9762 PWs) bands (ev): -71.6391 -71.6391 -71.6390 -71.6390 -71.6390 -71.6390 -71.6390 -71.6390 -40.0818 -40.0818 -40.0815 -40.0815 -40.0814 -40.0814 -40.0806 -40.0806 -28.0454 -28.0454 -28.0444 -28.0444 -28.0417 -28.0417 -28.0393 -28.0393 -27.8859 -27.8859 -27.8829 -27.8829 -27.8813 -27.8813 -27.8806 -27.8806 -2.3317 -2.3317 -1.3987 -1.3987 -1.3738 -1.3738 -1.3666 -1.3666 0.4073 0.4073 0.4355 0.4355 0.6468 0.6468 0.8300 0.8300 6.4756 6.4756 6.6545 6.6545 6.6892 6.6892 7.2910 7.2910 7.3609 7.3609 7.3838 7.3838 7.6839 7.6839 8.2001 8.2001 8.2504 8.2504 8.4890 8.4890 8.5248 8.5248 9.2602 9.2602 9.5246 9.5246 9.5712 9.5712 9.8958 9.8958 9.9941 9.9941 10.0407 10.0407 10.3250 10.3250 10.8413 10.8413 11.0891 11.0891 11.7695 11.7695 11.8924 11.8924 11.9556 11.9556 12.0624 12.0624 12.1566 12.1566 12.1742 12.1742 12.5910 12.5910 12.7382 12.7382 12.7931 12.7931 12.9589 12.9589 13.0301 13.0301 13.2561 13.2561 14.9097 14.9097 15.1138 15.1138 15.5283 15.5283 15.5665 15.5665 15.9555 15.9555 16.2265 16.2265 16.3021 16.3021 16.8205 16.8205 16.9988 16.9988 17.0071 17.0071 17.5482 17.5483 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 ( 9786 PWs) bands (ev): -71.6390 -71.6390 -71.6390 -71.6390 -71.6390 -71.6390 -71.6390 -71.6390 -40.0817 -40.0817 -40.0816 -40.0816 -40.0811 -40.0811 -40.0810 -40.0810 -28.0451 -28.0451 -28.0438 -28.0438 -28.0428 -28.0428 -28.0392 -28.0392 -27.8856 -27.8856 -27.8828 -27.8828 -27.8818 -27.8818 -27.8807 -27.8807 -1.8495 -1.8495 -1.8438 -1.8438 -1.2732 -1.2732 -1.2586 -1.2586 0.3372 0.3372 0.3617 0.3617 0.5442 0.5442 0.5770 0.5770 6.4037 6.4037 6.4426 6.4426 6.8653 6.8653 6.9056 6.9056 7.2702 7.2702 7.2878 7.2878 8.0987 8.0987 8.1301 8.1301 8.6002 8.6002 8.6215 8.6215 9.0927 9.0927 9.1150 9.1150 9.4308 9.4308 9.5035 9.5035 10.0299 10.0299 10.1012 10.1012 10.4828 10.4828 10.5132 10.5132 10.8579 10.8579 10.9391 10.9391 11.7180 11.7180 11.7360 11.7360 11.9929 11.9929 11.9934 11.9934 12.0742 12.0742 12.2406 12.2406 12.3241 12.3241 12.6372 12.6372 12.7916 12.7916 12.8326 12.8326 13.1540 13.1540 13.1780 13.1780 15.2000 15.2000 15.2320 15.2320 15.7997 15.7997 15.9325 15.9325 16.1268 16.1268 16.1391 16.1391 16.4304 16.4304 16.4760 16.4760 16.8398 16.8398 16.9025 16.9025 17.2189 17.2190 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 ( 9740 PWs) bands (ev): -71.6390 -71.6390 -71.6390 -71.6390 -71.6390 -71.6390 -71.6390 -71.6390 -40.0815 -40.0815 -40.0813 -40.0813 -40.0813 -40.0813 -40.0813 -40.0813 -28.0444 -28.0444 -28.0444 -28.0444 -28.0435 -28.0435 -28.0386 -28.0386 -27.8859 -27.8859 -27.8821 -27.8821 -27.8813 -27.8813 -27.8813 -27.8813 -1.4938 -1.4938 -1.4742 -1.4742 -1.4716 -1.4716 -1.4712 -1.4712 0.3031 0.3031 0.3062 0.3062 0.3112 0.3112 0.3130 0.3130 6.5170 6.5170 6.5196 6.5196 6.5263 6.5263 6.5328 6.5328 7.7432 7.7432 7.7571 7.7571 7.7675 7.7675 7.7760 7.7760 8.8581 8.8581 8.9058 8.9058 8.9171 8.9171 8.9319 8.9319 10.0962 10.0962 10.1519 10.1519 10.1524 10.1524 10.2002 10.2002 10.6337 10.6337 10.6430 10.6430 10.7627 10.7627 10.7778 10.7778 11.6835 11.6835 11.7247 11.7247 11.7827 11.7827 11.8347 11.8347 12.2095 12.2095 12.2099 12.2099 12.2471 12.2471 12.3748 12.3748 12.6389 12.6389 12.8357 12.8357 12.8585 12.8585 12.9284 12.9284 15.4192 15.4192 15.4556 15.4556 15.4911 15.4911 15.6294 15.6294 16.3022 16.3022 16.4334 16.4334 16.4637 16.4637 16.4968 16.4968 17.1033 17.1033 17.1049 17.1053 17.1981 17.1987 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 ( 9808 PWs) bands (ev): -71.6390 -71.6390 -71.6390 -71.6390 -71.6390 -71.6390 -71.6390 -71.6390 -40.0816 -40.0816 -40.0813 -40.0813 -40.0813 -40.0813 -40.0813 -40.0813 -28.0445 -28.0445 -28.0445 -28.0445 -28.0445 -28.0445 -28.0376 -28.0376 -27.8868 -27.8868 -27.8813 -27.8813 -27.8813 -27.8813 -27.8813 -27.8813 -1.3608 -1.3608 -1.3292 -1.3292 -1.3292 -1.3292 -1.3292 -1.3292 0.0921 0.0921 0.0921 0.0921 0.0921 0.0921 0.0960 0.0960 6.4693 6.4693 6.4839 6.4839 6.4839 6.4839 6.4839 6.4839 8.0724 8.0724 8.1012 8.1012 8.1012 8.1012 8.1012 8.1012 8.3676 8.3676 8.4618 8.4618 8.4618 8.4618 8.4618 8.4618 10.8860 10.8860 10.8860 10.8860 10.8860 10.8860 11.1460 11.1460 11.1460 11.1460 11.1460 11.1460 11.2753 11.2753 11.3415 11.3415 11.3703 11.3703 11.4420 11.4420 11.4420 11.4420 11.4420 11.4420 11.6867 11.6867 11.6867 11.6867 11.6867 11.6867 11.7281 11.7281 12.2717 12.2717 12.5555 12.5555 12.5555 12.5555 12.5555 12.5555 15.2136 15.2136 15.2136 15.2136 15.2136 15.2136 15.4028 15.4028 16.9172 16.9172 16.9172 16.9172 16.9172 16.9172 17.0347 17.0347 17.1786 17.1786 17.3881 17.3881 17.3881 17.3881 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 ( 9812 PWs) bands (ev): -71.6391 -71.6391 -71.6390 -71.6390 -71.6390 -71.6390 -71.6390 -71.6390 -40.0817 -40.0817 -40.0817 -40.0817 -40.0810 -40.0810 -40.0809 -40.0809 -28.0454 -28.0454 -28.0430 -28.0430 -28.0424 -28.0424 -28.0400 -28.0400 -27.8850 -27.8850 -27.8831 -27.8831 -27.8823 -27.8823 -27.8804 -27.8804 -2.0141 -2.0141 -2.0097 -2.0097 -1.2649 -1.2649 -1.2500 -1.2500 0.4485 0.4485 0.4796 0.4796 0.7270 0.7270 0.7715 0.7715 6.3212 6.3212 6.3593 6.3593 6.9832 6.9832 7.0053 7.0053 7.3661 7.3661 7.4295 7.4295 7.9467 7.9467 8.0079 8.0079 8.8230 8.8230 8.8573 8.8573 8.9771 8.9771 8.9919 8.9919 9.2385 9.2385 9.3813 9.3813 9.4935 9.4935 9.5221 9.5221 10.2196 10.2196 10.2606 10.2606 10.8748 10.8748 10.9292 10.9292 11.9069 11.9069 11.9319 11.9319 12.0154 12.0154 12.1076 12.1076 12.3192 12.3192 12.3284 12.3284 12.5018 12.5018 12.6910 12.6910 12.9329 12.9329 12.9979 12.9979 13.1932 13.1932 13.2688 13.2688 15.0360 15.0360 15.1400 15.1400 15.7748 15.7748 15.8028 15.8028 16.1495 16.1495 16.2370 16.2370 16.3618 16.3618 16.3894 16.3894 16.7319 16.7319 16.8374 16.8374 17.2469 17.2470 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 13.4134 ev ! total energy = -965.98709654 Ry Harris-Foulkes estimate = -965.98709654 Ry estimated scf accuracy < 8.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -270.58447913 Ry hartree contribution = 188.76686460 Ry xc contribution = -205.31160627 Ry ewald contribution = -678.85785203 Ry smearing contrib. (-TS) = -0.00002372 Ry convergence has been achieved in 8 iterations Writing output data file OsSe2.save init_run : 2.07s CPU 2.15s WALL ( 1 calls) electrons : 55.73s CPU 56.40s WALL ( 1 calls) Called by init_run: wfcinit : 1.75s CPU 1.78s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 48.01s CPU 48.54s WALL ( 9 calls) sum_band : 7.16s CPU 7.25s 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 : 0.03s CPU 0.03s WALL ( 9 calls) newd : 0.52s CPU 0.53s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.07s WALL ( 209 calls) cegterg : 47.20s CPU 47.68s WALL ( 99 calls) Called by sum_band: sum_band:bec : 0.60s CPU 0.59s WALL ( 99 calls) addusdens : 0.20s CPU 0.20s WALL ( 9 calls) Called by *egterg: h_psi : 30.36s CPU 30.81s WALL ( 351 calls) s_psi : 2.01s CPU 2.01s WALL ( 351 calls) g_psi : 0.03s CPU 0.03s WALL ( 241 calls) cdiaghg : 11.44s CPU 11.46s WALL ( 329 calls) cegterg:over : 2.07s CPU 2.05s WALL ( 241 calls) cegterg:upda : 1.07s CPU 1.11s WALL ( 241 calls) cegterg:last : 0.51s CPU 0.53s WALL ( 99 calls) cdiaghg:chol : 0.42s CPU 0.48s WALL ( 329 calls) cdiaghg:inve : 0.39s CPU 0.37s WALL ( 329 calls) cdiaghg:para : 0.85s CPU 0.78s WALL ( 658 calls) Called by h_psi: h_psi:vloc : 26.64s CPU 27.06s WALL ( 351 calls) h_psi:vnl : 3.66s CPU 3.68s WALL ( 351 calls) add_vuspsi : 1.84s CPU 1.79s WALL ( 351 calls) General routines calbec : 2.54s CPU 2.62s WALL ( 450 calls) fft : 0.09s CPU 0.10s WALL ( 273 calls) ffts : 0.03s CPU 0.02s WALL ( 72 calls) fftw : 31.23s CPU 31.78s WALL ( 163360 calls) interpolate : 0.05s CPU 0.05s WALL ( 72 calls) Parallel routines fft_scatter : 22.41s CPU 22.96s WALL ( 163705 calls) PWSCF : 1m 3.10s CPU 1m 6.23s WALL This run was terminated on: 8:34:46 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=