Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12: 8: 7 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 43 43 12 1821 1821 266 Max 44 44 13 1826 1826 270 Sum 3125 3125 869 131299 131299 19309 bravais-lattice index = 14 lattice parameter (alat) = 11.0725 a.u. unit-cell volume = 1357.4809 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 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)= 11.072471 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 Se 6.00 78.96000 Se( 1.00) Co 17.00 58.93320 Co( 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: 131299 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.99 Mb ( 464, 140) NL pseudopotentials 0.88 Mb ( 232, 248) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1823) G-vector shells 0.00 Mb ( 509) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.96 Mb ( 464, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 1.06 Mb ( 248, 2, 140) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 115.99824, renormalised to 116.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 44.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.62E-04, avg # of iterations = 1.0 total cpu time spent up to now is 16.7 secs total energy = -1290.70005592 Ry Harris-Foulkes estimate = -1291.36001072 Ry estimated scf accuracy < 1.00599590 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.67E-04, avg # of iterations = 2.5 total cpu time spent up to now is 24.3 secs total energy = -1290.14518173 Ry Harris-Foulkes estimate = -1291.18297742 Ry estimated scf accuracy < 2.77745929 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.67E-04, avg # of iterations = 2.6 total cpu time spent up to now is 31.3 secs total energy = -1290.62495731 Ry Harris-Foulkes estimate = -1291.36606744 Ry estimated scf accuracy < 3.95643032 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.67E-04, avg # of iterations = 2.0 total cpu time spent up to now is 37.7 secs total energy = -1290.93366244 Ry Harris-Foulkes estimate = -1290.93914824 Ry estimated scf accuracy < 0.02486599 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-05, avg # of iterations = 4.9 total cpu time spent up to now is 45.3 secs total energy = -1290.93674411 Ry Harris-Foulkes estimate = -1290.93682590 Ry estimated scf accuracy < 0.00025005 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-07, avg # of iterations = 5.2 total cpu time spent up to now is 54.3 secs total energy = -1290.93681325 Ry Harris-Foulkes estimate = -1290.93685873 Ry estimated scf accuracy < 0.00024132 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-07, avg # of iterations = 1.1 total cpu time spent up to now is 59.6 secs total energy = -1290.93683430 Ry Harris-Foulkes estimate = -1290.93683445 Ry estimated scf accuracy < 0.00000056 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-10, avg # of iterations = 3.1 total cpu time spent up to now is 68.3 secs total energy = -1290.93683485 Ry Harris-Foulkes estimate = -1290.93683510 Ry estimated scf accuracy < 0.00000160 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-10, avg # of iterations = 2.0 total cpu time spent up to now is 74.3 secs total energy = -1290.93683492 Ry Harris-Foulkes estimate = -1290.93683494 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-11, avg # of iterations = 2.0 total cpu time spent up to now is 79.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16375 PWs) bands (ev): -80.4458 -80.4458 -80.4455 -80.4455 -80.4455 -80.4455 -80.4455 -80.4455 -46.1389 -46.1389 -46.1387 -46.1387 -46.1387 -46.1387 -46.1383 -46.1383 -44.4577 -44.4577 -44.4577 -44.4577 -44.4572 -44.4572 -44.4572 -44.4572 -44.3447 -44.3447 -44.3442 -44.3442 -44.3442 -44.3442 -44.3442 -44.3442 -5.0686 -5.0686 -3.2146 -3.2146 -3.2146 -3.2146 -3.2121 -3.2121 -1.6352 -1.6352 -1.6329 -1.6329 -1.6329 -1.6329 -0.5374 -0.5374 5.0777 5.0777 5.0932 5.0932 5.0932 5.0932 5.6061 5.6061 5.6930 5.6930 5.6930 5.6930 6.1528 6.1528 6.3681 6.3681 6.3681 6.3681 6.5085 6.5085 6.5085 6.5085 7.1675 7.1675 7.6152 7.6152 7.6152 7.6152 7.6542 7.6542 7.9137 7.9137 7.9137 7.9137 8.8383 8.8383 8.9553 8.9553 8.9553 8.9553 9.6815 9.6815 9.7290 9.7290 9.7290 9.7290 9.9613 9.9613 9.9613 9.9613 10.0737 10.0737 10.0737 10.0737 10.0828 10.0828 10.1991 10.1991 10.2233 10.2233 10.2233 10.2233 10.3059 10.3059 11.2656 11.2656 11.2854 11.2854 11.2854 11.2854 11.3130 11.3130 13.1149 13.1149 13.1149 13.1149 13.1324 13.1324 13.3754 13.3754 13.7057 13.7057 13.7057 13.7057 13.8171 13.8171 13.8171 13.8171 16.9655 16.9655 17.5098 17.5098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 16388 PWs) bands (ev): -80.4460 -80.4460 -80.4460 -80.4460 -80.4457 -80.4457 -80.4452 -80.4452 -46.1390 -46.1390 -46.1389 -46.1389 -46.1388 -46.1388 -46.1383 -46.1383 -44.4578 -44.4578 -44.4577 -44.4577 -44.4573 -44.4573 -44.4573 -44.4573 -44.3447 -44.3447 -44.3444 -44.3444 -44.3442 -44.3442 -44.3441 -44.3441 -4.8746 -4.8746 -3.6247 -3.6247 -3.1836 -3.1836 -3.1798 -3.1798 -1.5747 -1.5747 -1.5297 -1.5297 -1.5108 -1.5108 -0.7652 -0.7652 4.7890 4.7890 4.8594 4.8594 4.8695 4.8695 5.3209 5.3209 5.5330 5.5330 5.7012 5.7012 6.2878 6.2878 6.6452 6.6452 6.7733 6.7733 6.7952 6.7952 6.8971 6.8971 7.4416 7.4416 7.4691 7.4691 7.7233 7.7233 7.8210 7.8210 7.9867 7.9867 8.2310 8.2310 8.4977 8.4977 8.5980 8.5980 9.2729 9.2729 9.7209 9.7209 9.8557 9.8557 9.9013 9.9013 9.9891 9.9891 10.0109 10.0109 10.0320 10.0320 10.0869 10.0869 10.1040 10.1040 10.1742 10.1742 10.2547 10.2547 10.3427 10.3427 10.3650 10.3650 11.2653 11.2653 11.2908 11.2908 11.3905 11.3905 11.7848 11.7848 12.6670 12.6670 12.8272 12.8272 13.0342 13.0342 13.1223 13.1223 13.1973 13.1973 13.4775 13.4775 13.6443 13.6443 13.8043 13.8043 17.1239 17.1239 17.1926 17.1926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16432 PWs) bands (ev): -80.4466 -80.4466 -80.4466 -80.4466 -80.4455 -80.4455 -80.4455 -80.4455 -46.1391 -46.1391 -46.1391 -46.1391 -46.1385 -46.1385 -46.1385 -46.1385 -44.4578 -44.4578 -44.4578 -44.4578 -44.4574 -44.4574 -44.4574 -44.4574 -44.3446 -44.3446 -44.3446 -44.3446 -44.3442 -44.3442 -44.3442 -44.3442 -4.3364 -4.3364 -4.3364 -4.3364 -3.1488 -3.1488 -3.1488 -3.1488 -1.4743 -1.4743 -1.4743 -1.4743 -1.2079 -1.2079 -1.2079 -1.2079 4.5277 4.5277 4.5277 4.5277 5.0304 5.0304 5.0304 5.0304 5.5064 5.5064 5.5064 5.5064 6.7151 6.7151 6.7151 6.7151 6.8347 6.8347 6.8347 6.8347 7.6353 7.6353 7.6353 7.6353 7.8788 7.8788 7.8788 7.8788 7.9924 7.9924 7.9924 7.9924 8.2934 8.2934 8.2934 8.2934 8.6899 8.6899 8.6899 8.6899 9.7151 9.7151 9.7151 9.7151 9.9755 9.9755 9.9755 9.9755 10.0719 10.0719 10.0719 10.0719 10.1447 10.1447 10.1447 10.1447 10.3213 10.3213 10.3213 10.3213 10.4053 10.4053 10.4053 10.4053 11.6226 11.6226 11.6226 11.6226 11.6438 11.6438 11.6438 11.6438 12.4645 12.4645 12.4645 12.4645 12.8872 12.8872 12.8872 12.8872 13.0409 13.0409 13.0409 13.0409 13.6251 13.6251 13.6251 13.6251 16.4395 16.4395 16.4395 16.4395 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 0.0013 0.0013 0.0013 0.0013 0.0003 0.0003 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16382 PWs) bands (ev): -80.4459 -80.4459 -80.4458 -80.4458 -80.4458 -80.4458 -80.4452 -80.4452 -46.1389 -46.1389 -46.1388 -46.1388 -46.1388 -46.1388 -46.1383 -46.1383 -44.4577 -44.4577 -44.4576 -44.4576 -44.4573 -44.4573 -44.4573 -44.4573 -44.3446 -44.3446 -44.3444 -44.3444 -44.3442 -44.3442 -44.3442 -44.3442 -4.6879 -4.6879 -3.5294 -3.5294 -3.5255 -3.5255 -3.2010 -3.2010 -1.5818 -1.5818 -1.4878 -1.4878 -1.4166 -1.4166 -0.9546 -0.9546 4.5883 4.5883 4.6082 4.6082 4.9985 4.9985 5.4804 5.4804 5.5461 5.5461 5.8366 5.8366 5.9387 5.9387 6.2608 6.2608 6.8876 6.8876 7.2073 7.2073 7.4215 7.4215 7.4857 7.4857 7.5799 7.5799 7.9280 7.9280 7.9576 7.9576 8.1028 8.1028 8.3558 8.3558 8.5215 8.5215 8.5781 8.5781 9.4048 9.4048 9.7617 9.7617 9.8261 9.8261 9.8947 9.8947 9.9530 9.9530 9.9957 9.9957 10.0183 10.0183 10.0230 10.0230 10.1202 10.1202 10.2575 10.2575 10.2738 10.2738 10.3351 10.3351 10.3736 10.3736 11.2543 11.2543 11.3997 11.3997 11.5685 11.5685 12.0525 12.0525 12.1324 12.1324 12.3506 12.3506 12.8468 12.8468 13.0211 13.0211 13.1566 13.1566 13.2957 13.2957 13.5326 13.5326 13.7898 13.7898 16.8967 16.8967 17.2066 17.2067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0651 0.0651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16382 PWs) bands (ev): -80.4458 -80.4458 -80.4458 -80.4458 -80.4455 -80.4455 -80.4455 -80.4455 -46.1388 -46.1388 -46.1388 -46.1388 -46.1386 -46.1386 -46.1386 -46.1386 -44.4576 -44.4576 -44.4576 -44.4576 -44.4573 -44.4573 -44.4573 -44.4573 -44.3444 -44.3444 -44.3444 -44.3444 -44.3442 -44.3442 -44.3442 -44.3442 -4.1761 -4.1761 -4.1761 -4.1761 -3.3267 -3.3267 -3.3267 -3.3267 -1.4566 -1.4566 -1.4566 -1.4566 -1.3028 -1.3028 -1.3028 -1.3028 4.7963 4.7963 4.7963 4.7963 4.8311 4.8311 4.8311 4.8311 5.3038 5.3038 5.3038 5.3038 6.6863 6.6863 6.6863 6.6863 7.3785 7.3785 7.3785 7.3785 7.5626 7.5626 7.5626 7.5626 7.8351 7.8351 7.8351 7.8351 7.9086 7.9086 7.9086 7.9086 8.6534 8.6534 8.6534 8.6534 8.9767 8.9767 8.9767 8.9767 9.6631 9.6631 9.6631 9.6631 9.8514 9.8514 9.8514 9.8514 10.0432 10.0432 10.0432 10.0432 10.1011 10.1011 10.1011 10.1011 10.3297 10.3297 10.3297 10.3297 10.3580 10.3580 10.3580 10.3580 11.5039 11.5039 11.5039 11.5039 11.6441 11.6441 11.6441 11.6441 12.3438 12.3438 12.3438 12.3438 12.4223 12.4223 12.4223 12.4223 13.1406 13.1406 13.1406 13.1406 13.8008 13.8008 13.8008 13.8008 16.8153 16.8153 16.8153 16.8153 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 0.8893 0.8893 0.8893 0.8893 0.0003 0.0003 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16420 PWs) bands (ev): -80.4459 -80.4459 -80.4459 -80.4459 -80.4459 -80.4459 -80.4459 -80.4459 -46.1388 -46.1388 -46.1388 -46.1388 -46.1387 -46.1387 -46.1387 -46.1387 -44.4577 -44.4577 -44.4577 -44.4577 -44.4574 -44.4574 -44.4574 -44.4574 -44.3445 -44.3445 -44.3445 -44.3445 -44.3443 -44.3443 -44.3443 -44.3443 -3.7644 -3.7644 -3.7644 -3.7644 -3.7639 -3.7639 -3.7639 -3.7639 -1.4099 -1.4099 -1.4099 -1.4099 -1.4077 -1.4077 -1.4077 -1.4077 4.6029 4.6029 4.6029 4.6029 4.6262 4.6262 4.6262 4.6262 6.2449 6.2449 6.2449 6.2449 6.2755 6.2755 6.2755 6.2755 7.5081 7.5081 7.5081 7.5081 7.5138 7.5138 7.5138 7.5138 7.9993 7.9993 7.9993 7.9993 8.0163 8.0163 8.0163 8.0163 8.7330 8.7330 8.7330 8.7330 8.7444 8.7444 8.7444 8.7444 9.7654 9.7654 9.7654 9.7654 9.7956 9.7956 9.7956 9.7956 10.1285 10.1285 10.1285 10.1285 10.1444 10.1444 10.1444 10.1444 10.3231 10.3231 10.3231 10.3231 10.3423 10.3423 10.3423 10.3423 11.8081 11.8081 11.8081 11.8081 11.8265 11.8265 11.8265 11.8265 12.0073 12.0073 12.0073 12.0073 12.0133 12.0133 12.0133 12.0133 13.3249 13.3249 13.3249 13.3249 13.3602 13.3602 13.3602 13.3602 16.9120 16.9154 16.9186 16.9212 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 16380 PWs) bands (ev): -80.4457 -80.4457 -80.4457 -80.4457 -80.4457 -80.4457 -80.4454 -80.4454 -46.1388 -46.1388 -46.1388 -46.1388 -46.1387 -46.1387 -46.1384 -46.1384 -44.4577 -44.4577 -44.4576 -44.4576 -44.4574 -44.4574 -44.4572 -44.4572 -44.3445 -44.3445 -44.3444 -44.3444 -44.3442 -44.3442 -44.3442 -44.3442 -4.5102 -4.5102 -3.4861 -3.4861 -3.4573 -3.4573 -3.4564 -3.4564 -1.5970 -1.5970 -1.5968 -1.5968 -1.3482 -1.3482 -1.1433 -1.1433 4.5306 4.5306 4.7772 4.7772 4.7842 4.7842 5.5102 5.5102 5.7481 5.7481 5.8106 5.8106 5.9698 5.9698 6.6487 6.6487 6.7363 6.7363 7.2067 7.2067 7.2532 7.2532 7.7289 7.7289 7.8709 7.8709 7.8783 7.8783 8.1207 8.1207 8.2967 8.2967 8.2985 8.2985 8.4260 8.4260 8.9602 8.9602 9.0518 9.0518 9.7988 9.7988 9.8220 9.8220 9.8626 9.8626 9.8924 9.8924 9.9107 9.9107 9.9228 9.9228 10.1645 10.1645 10.1917 10.1917 10.2214 10.2214 10.2971 10.2971 10.3065 10.3065 10.3651 10.3651 11.2513 11.2513 11.7481 11.7481 11.7538 11.7538 11.9298 11.9298 12.1980 12.1980 12.2044 12.2044 12.4487 12.4487 12.8937 12.8937 12.9472 12.9472 13.1360 13.1360 13.5572 13.5572 13.6731 13.6731 16.5037 16.5037 17.0463 17.0466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 16448 PWs) bands (ev): -80.4464 -80.4464 -80.4464 -80.4464 -80.4459 -80.4459 -80.4459 -80.4459 -46.1389 -46.1389 -46.1388 -46.1388 -46.1388 -46.1388 -46.1388 -46.1388 -44.4577 -44.4577 -44.4576 -44.4576 -44.4576 -44.4576 -44.4573 -44.4573 -44.3446 -44.3446 -44.3444 -44.3444 -44.3444 -44.3444 -44.3443 -44.3443 -4.0333 -4.0333 -4.0330 -4.0330 -3.4004 -3.4004 -3.4002 -3.4002 -1.6016 -1.6016 -1.6015 -1.6015 -1.3654 -1.3654 -1.3629 -1.3629 4.5760 4.5760 4.5853 4.5853 5.1750 5.1750 5.2122 5.2122 5.5311 5.5311 5.5510 5.5510 6.7601 6.7601 6.8207 6.8207 7.1083 7.1083 7.1305 7.1305 7.4945 7.4945 7.5104 7.5104 7.8775 7.8775 7.8998 7.8998 8.3141 8.3141 8.3346 8.3346 8.4779 8.4779 8.4827 8.4827 8.9379 8.9379 8.9742 8.9742 9.7425 9.7425 9.7490 9.7490 9.8455 9.8455 9.8563 9.8563 9.9039 9.9039 9.9336 9.9336 10.0269 10.0269 10.1008 10.1008 10.2235 10.2235 10.2343 10.2343 10.3657 10.3657 10.3710 10.3710 11.4324 11.4324 11.4360 11.4360 11.9178 11.9178 11.9404 11.9404 12.0606 12.0606 12.0812 12.0812 12.6827 12.6827 12.6884 12.6884 13.0648 13.0648 13.1169 13.1169 13.3849 13.3849 13.4455 13.4455 16.6337 16.6337 16.6432 16.6432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9992 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 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 16420 PWs) bands (ev): -80.4459 -80.4459 -80.4459 -80.4459 -80.4459 -80.4459 -80.4459 -80.4459 -46.1388 -46.1388 -46.1387 -46.1387 -46.1387 -46.1387 -46.1387 -46.1387 -44.4576 -44.4576 -44.4576 -44.4576 -44.4576 -44.4576 -44.4572 -44.4572 -44.3446 -44.3446 -44.3443 -44.3443 -44.3443 -44.3443 -44.3443 -44.3443 -3.6887 -3.6887 -3.6887 -3.6887 -3.6885 -3.6885 -3.6880 -3.6880 -1.5787 -1.5787 -1.5786 -1.5786 -1.5779 -1.5779 -1.5756 -1.5756 4.8180 4.8180 4.8477 4.8477 4.8554 4.8554 4.8617 4.8617 6.2363 6.2363 6.2714 6.2714 6.2721 6.2721 6.2969 6.2969 7.3778 7.3778 7.3850 7.3850 7.3995 7.3995 7.4500 7.4500 8.1882 8.1882 8.2073 8.2073 8.2310 8.2310 8.2568 8.2568 8.7833 8.7833 8.7859 8.7859 8.7945 8.7945 8.7966 8.7966 9.7138 9.7138 9.7208 9.7208 9.7546 9.7546 9.7572 9.7572 9.9520 9.9520 9.9599 9.9599 9.9619 9.9619 9.9967 9.9967 10.1842 10.1842 10.2138 10.2138 10.2183 10.2183 10.2385 10.2385 11.4376 11.4376 11.4458 11.4458 11.4484 11.4484 11.4665 11.4665 12.4356 12.4356 12.4476 12.4476 12.4779 12.4779 12.4868 12.4868 13.2467 13.2467 13.2795 13.2795 13.2971 13.2971 13.3250 13.3250 16.7918 16.7937 16.7971 16.8005 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 0.9990 0.9990 0.9983 0.9983 0.9979 0.9979 0.9921 0.9921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16368 PWs) bands (ev): -80.4455 -80.4455 -80.4455 -80.4455 -80.4455 -80.4455 -80.4455 -80.4455 -46.1387 -46.1387 -46.1386 -46.1386 -46.1386 -46.1386 -46.1386 -46.1386 -44.4575 -44.4575 -44.4575 -44.4575 -44.4575 -44.4575 -44.4571 -44.4571 -44.3445 -44.3445 -44.3442 -44.3442 -44.3442 -44.3442 -44.3442 -44.3442 -3.6025 -3.6025 -3.6025 -3.6025 -3.6025 -3.6025 -3.6017 -3.6017 -1.7528 -1.7528 -1.7528 -1.7528 -1.7528 -1.7528 -1.7497 -1.7497 5.0677 5.0677 5.1298 5.1298 5.1298 5.1298 5.1298 5.1298 6.1906 6.1906 6.2511 6.2511 6.2511 6.2511 6.2511 6.2511 7.1522 7.1522 7.1522 7.1522 7.1522 7.1522 7.2291 7.2291 8.6250 8.6250 8.6250 8.6250 8.6250 8.6250 8.8247 8.8247 9.0360 9.0360 9.1489 9.1489 9.1489 9.1489 9.1489 9.1489 9.4756 9.4756 9.4756 9.4756 9.4756 9.4756 9.5042 9.5042 9.6960 9.6960 9.6960 9.6960 9.6960 9.6960 9.7085 9.7085 10.0459 10.0459 10.1076 10.1076 10.1076 10.1076 10.1076 10.1076 11.1415 11.1415 11.1415 11.1415 11.1415 11.1415 11.1814 11.1814 12.5569 12.5569 12.5569 12.5569 12.5569 12.5569 12.5947 12.5947 13.2667 13.2667 13.3244 13.3244 13.3244 13.3244 13.3244 13.3244 17.5094 17.5094 17.6059 17.6059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2500 ( 16382 PWs) bands (ev): -80.4458 -80.4458 -80.4458 -80.4458 -80.4455 -80.4455 -80.4455 -80.4455 -46.1388 -46.1388 -46.1388 -46.1388 -46.1386 -46.1386 -46.1386 -46.1386 -44.4577 -44.4577 -44.4575 -44.4575 -44.4575 -44.4575 -44.4573 -44.4573 -44.3445 -44.3445 -44.3444 -44.3444 -44.3443 -44.3443 -44.3442 -44.3442 -4.1771 -4.1771 -4.1768 -4.1768 -3.3233 -3.3233 -3.3230 -3.3230 -1.5202 -1.5202 -1.5198 -1.5198 -1.2386 -1.2386 -1.2351 -1.2351 4.3486 4.3486 4.3521 4.3521 5.1887 5.1887 5.2432 5.2432 5.7457 5.7457 5.7665 5.7665 6.2003 6.2003 6.3214 6.3214 7.3213 7.3213 7.3473 7.3473 7.4386 7.4386 7.5285 7.5285 7.8120 7.8120 7.8990 7.8990 8.1025 8.1025 8.1197 8.1197 8.4390 8.4390 8.4481 8.4481 8.8756 8.8756 8.9104 8.9104 9.8427 9.8427 9.8488 9.8488 9.8877 9.8877 9.9225 9.9225 10.0120 10.0120 10.0240 10.0240 10.0762 10.0762 10.1083 10.1083 10.3009 10.3009 10.3016 10.3016 10.3597 10.3597 10.3825 10.3825 11.5026 11.5026 11.5060 11.5060 11.8966 11.8966 11.9071 11.9071 12.2909 12.2909 12.3315 12.3315 12.6813 12.6813 12.6867 12.6867 13.0847 13.0847 13.1007 13.1007 13.2175 13.2175 13.2813 13.2813 16.7204 16.7204 16.7281 16.7281 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 0.8983 0.8983 0.8732 0.8732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.5322 ev ! total energy = -1290.93683493 Ry Harris-Foulkes estimate = -1290.93683493 Ry estimated scf accuracy < 1.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -854.83913814 Ry hartree contribution = 482.29950841 Ry xc contribution = -167.91175162 Ry ewald contribution = -750.48507637 Ry smearing contrib. (-TS) = -0.00037720 Ry convergence has been achieved in 10 iterations Writing output data file CoSe2.save init_run : 2.09s CPU 2.20s WALL ( 1 calls) electrons : 75.12s CPU 77.05s WALL ( 1 calls) Called by init_run: wfcinit : 1.92s CPU 1.96s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 65.67s CPU 67.44s WALL ( 11 calls) sum_band : 8.91s CPU 9.04s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.04s CPU 0.05s WALL ( 11 calls) newd : 0.45s CPU 0.47s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.15s WALL ( 253 calls) cegterg : 63.69s CPU 65.32s WALL ( 121 calls) Called by sum_band: sum_band:bec : 0.16s CPU 0.15s WALL ( 121 calls) addusdens : 0.06s CPU 0.05s WALL ( 11 calls) Called by *egterg: h_psi : 41.40s CPU 42.19s WALL ( 463 calls) s_psi : 1.83s CPU 1.80s WALL ( 463 calls) g_psi : 0.09s CPU 0.08s WALL ( 331 calls) cdiaghg : 13.89s CPU 13.99s WALL ( 441 calls) cegterg:over : 3.24s CPU 3.25s WALL ( 331 calls) cegterg:upda : 2.19s CPU 2.17s WALL ( 331 calls) cegterg:last : 1.03s CPU 1.01s WALL ( 121 calls) cdiaghg:chol : 0.61s CPU 0.64s WALL ( 441 calls) cdiaghg:inve : 0.50s CPU 0.49s WALL ( 441 calls) cdiaghg:para : 0.98s CPU 1.04s WALL ( 882 calls) Called by h_psi: h_psi:vloc : 35.56s CPU 36.28s WALL ( 463 calls) h_psi:vnl : 5.73s CPU 5.80s WALL ( 463 calls) add_vuspsi : 2.57s CPU 2.70s WALL ( 463 calls) General routines calbec : 4.27s CPU 4.24s WALL ( 584 calls) fft : 0.07s CPU 0.08s WALL ( 211 calls) fftw : 41.42s CPU 42.33s WALL ( 204820 calls) Parallel routines fft_scatter : 26.36s CPU 27.18s WALL ( 205031 calls) PWSCF : 1m22.40s CPU 1m26.84s WALL This run was terminated on: 12: 9:34 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=