Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:18:33 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 77 77 21 3073 3073 439 Max 78 78 22 3076 3076 443 Sum 2785 2785 761 110699 110699 15895 bravais-lattice index = 14 lattice parameter (alat) = 10.4662 a.u. unit-cell volume = 1146.4972 (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)= 10.466247 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 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 S 6.00 32.06500 S( 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 = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 Dense grid: 110699 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.68 Mb ( 788, 140) NL pseudopotentials 2.45 Mb ( 394, 408) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 3076) G-vector shells 0.00 Mb ( 594) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.73 Mb ( 788, 560) Each subspace H/S matrix 0.30 Mb ( 140, 140) Each matrix 1.74 Mb ( 408, 2, 140) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 115.99858, renormalised to 116.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 54.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.99E-04, avg # of iterations = 1.5 total cpu time spent up to now is 21.7 secs total energy = -1291.69739609 Ry Harris-Foulkes estimate = -1292.26070401 Ry estimated scf accuracy < 0.90623721 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-04, avg # of iterations = 2.1 total cpu time spent up to now is 30.3 secs total energy = -1291.46641380 Ry Harris-Foulkes estimate = -1292.01959217 Ry estimated scf accuracy < 1.09504196 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-04, avg # of iterations = 3.2 total cpu time spent up to now is 38.8 secs total energy = -1291.44975519 Ry Harris-Foulkes estimate = -1292.27847250 Ry estimated scf accuracy < 4.24242939 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-04, avg # of iterations = 2.6 total cpu time spent up to now is 46.6 secs total energy = -1291.88152716 Ry Harris-Foulkes estimate = -1291.88498785 Ry estimated scf accuracy < 0.01427967 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 11.2 total cpu time spent up to now is 61.5 secs total energy = -1291.88538286 Ry Harris-Foulkes estimate = -1291.88561086 Ry estimated scf accuracy < 0.00097657 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.42E-07, avg # of iterations = 4.5 total cpu time spent up to now is 69.6 secs total energy = -1291.88548258 Ry Harris-Foulkes estimate = -1291.88548705 Ry estimated scf accuracy < 0.00001871 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-08, avg # of iterations = 3.0 total cpu time spent up to now is 79.2 secs total energy = -1291.88548834 Ry Harris-Foulkes estimate = -1291.88549158 Ry estimated scf accuracy < 0.00001353 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-08, avg # of iterations = 1.8 total cpu time spent up to now is 86.1 secs total energy = -1291.88548988 Ry Harris-Foulkes estimate = -1291.88548991 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-11, avg # of iterations = 3.0 total cpu time spent up to now is 95.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13805 PWs) bands (ev): -79.7381 -79.7381 -79.7367 -79.7367 -79.7367 -79.7367 -79.7367 -79.7367 -45.4262 -45.4262 -45.4260 -45.4260 -45.4260 -45.4260 -45.4255 -45.4255 -43.7316 -43.7316 -43.7316 -43.7316 -43.7309 -43.7309 -43.7309 -43.7309 -43.6488 -43.6488 -43.6483 -43.6483 -43.6481 -43.6481 -43.6481 -43.6481 -5.0293 -5.0293 -3.3116 -3.3116 -3.3116 -3.3116 -3.3109 -3.3109 -0.3971 -0.3971 -0.3913 -0.3913 -0.3913 -0.3913 0.7656 0.7656 5.3847 5.3847 5.3884 5.3884 5.3884 5.3884 5.8982 5.8982 5.9118 5.9118 5.9118 5.9118 6.4408 6.4408 6.7420 6.7420 6.7420 6.7420 6.9257 6.9257 6.9611 6.9611 6.9611 6.9611 7.9990 7.9990 7.9990 7.9990 8.0227 8.0227 8.3201 8.3201 8.3201 8.3201 8.7708 8.7708 8.8200 8.8200 8.8200 8.8200 10.2670 10.2670 10.3292 10.3292 10.3292 10.3292 10.7298 10.7298 10.7298 10.7298 10.7648 10.7648 10.8444 10.8444 10.8444 10.8444 10.9014 10.9014 10.9014 10.9014 10.9467 10.9467 11.0744 11.0744 12.3907 12.3907 12.3907 12.3907 12.4166 12.4166 12.7399 12.7399 14.0821 14.0821 14.0821 14.0821 14.1456 14.1456 14.6667 14.6667 14.6667 14.6667 14.8030 14.8030 14.8610 14.8610 14.8610 14.8610 18.4137 18.4137 18.4686 18.4686 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 0.2000 ( 13834 PWs) bands (ev): -79.7384 -79.7384 -79.7370 -79.7370 -79.7370 -79.7370 -79.7370 -79.7370 -45.4262 -45.4262 -45.4261 -45.4261 -45.4260 -45.4260 -45.4256 -45.4256 -43.7316 -43.7316 -43.7316 -43.7316 -43.7310 -43.7310 -43.7310 -43.7310 -43.6488 -43.6488 -43.6484 -43.6484 -43.6482 -43.6482 -43.6481 -43.6481 -4.9020 -4.9020 -3.5330 -3.5330 -3.2875 -3.2875 -3.2862 -3.2862 -0.3567 -0.3567 -0.3357 -0.3357 -0.3315 -0.3315 0.5823 0.5823 4.9835 4.9835 5.1708 5.1708 5.2444 5.2444 5.6399 5.6399 5.7848 5.7848 6.1138 6.1138 6.4640 6.4640 6.5316 6.5316 6.9591 6.9591 7.1104 7.1104 7.3192 7.3192 7.7371 7.7371 7.8121 7.8121 7.9935 7.9935 8.0226 8.0226 8.3637 8.3637 8.3845 8.3845 8.6931 8.6931 8.7851 8.7851 9.4301 9.4301 10.3590 10.3590 10.4524 10.4524 10.5180 10.5180 10.6783 10.6783 10.7244 10.7244 10.7682 10.7682 10.8107 10.8107 10.8443 10.8443 10.8909 10.8909 10.9251 10.9251 10.9687 10.9687 11.0886 11.0886 12.3300 12.3300 12.3814 12.3814 12.4116 12.4116 12.9992 12.9992 13.8519 13.8519 13.8927 13.8927 14.0172 14.0172 14.1568 14.1568 14.3723 14.3723 14.7554 14.7554 14.7760 14.7760 14.8794 14.8794 18.2539 18.2569 18.2597 18.4452 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 0.4000 ( 13862 PWs) bands (ev): -79.7385 -79.7385 -79.7379 -79.7379 -79.7369 -79.7369 -79.7369 -79.7369 -45.4262 -45.4262 -45.4261 -45.4261 -45.4260 -45.4260 -45.4259 -45.4259 -43.7316 -43.7316 -43.7315 -43.7315 -43.7312 -43.7312 -43.7312 -43.7312 -43.6487 -43.6487 -43.6485 -43.6485 -43.6483 -43.6483 -43.6483 -43.6483 -4.5431 -4.5431 -4.0315 -4.0315 -3.2467 -3.2467 -3.2455 -3.2455 -0.2832 -0.2832 -0.2618 -0.2618 -0.1399 -0.1399 0.1975 0.1975 4.7895 4.7895 4.8625 4.8625 4.9298 4.9298 5.0776 5.0776 5.8485 5.8485 5.9023 5.9023 6.7179 6.7179 7.0605 7.0605 7.0799 7.0799 7.1484 7.1484 7.4527 7.4527 7.8381 7.8381 8.1713 8.1713 8.2256 8.2256 8.4846 8.4846 8.4891 8.4891 8.6728 8.6728 8.7053 8.7053 9.0486 9.0486 9.2551 9.2551 10.4602 10.4602 10.4840 10.4840 10.5795 10.5795 10.6839 10.6839 10.7949 10.7949 10.8273 10.8273 10.8597 10.8597 10.9086 10.9086 10.9230 10.9230 11.0558 11.0558 11.0842 11.0842 11.1271 11.1271 12.2969 12.2969 12.6411 12.6411 12.6551 12.6551 12.8093 12.8093 13.2080 13.2080 13.3950 13.3950 13.9561 13.9561 14.0082 14.0082 14.1655 14.1655 14.4061 14.4061 14.6595 14.6595 14.7803 14.7803 17.4446 17.4446 17.5963 17.5963 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 0.0020 0.0020 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.2000 ( 13849 PWs) bands (ev): -79.7382 -79.7382 -79.7372 -79.7372 -79.7372 -79.7372 -79.7372 -79.7372 -45.4263 -45.4263 -45.4261 -45.4261 -45.4260 -45.4260 -45.4257 -45.4257 -43.7316 -43.7316 -43.7316 -43.7316 -43.7311 -43.7311 -43.7310 -43.7310 -43.6488 -43.6488 -43.6484 -43.6484 -43.6483 -43.6483 -43.6481 -43.6481 -4.7783 -4.7783 -3.4854 -3.4854 -3.4841 -3.4841 -3.2813 -3.2813 -0.3830 -0.3830 -0.3125 -0.3125 -0.2480 -0.2480 0.4148 0.4148 4.8000 4.8000 4.8855 4.8855 5.2436 5.2436 5.6434 5.6434 5.9856 5.9856 6.0433 6.0433 6.1966 6.1966 6.5091 6.5091 6.9572 6.9572 7.4790 7.4790 7.5433 7.5433 7.7045 7.7045 7.9209 7.9209 8.0791 8.0791 8.2266 8.2266 8.3462 8.3462 8.5443 8.5443 8.7874 8.7874 8.9228 8.9228 9.6037 9.6037 10.4789 10.4789 10.5243 10.5243 10.5476 10.5476 10.6545 10.6545 10.7120 10.7120 10.7544 10.7544 10.8042 10.8042 10.8366 10.8366 10.9094 10.9094 10.9482 10.9482 10.9803 10.9803 11.1031 11.1031 12.2847 12.2847 12.3525 12.3525 12.4826 12.4826 13.1392 13.1392 13.5354 13.5354 13.6511 13.6511 13.8901 13.8901 14.0825 14.0825 14.1111 14.1111 14.6220 14.6220 14.6868 14.6868 14.9197 14.9197 17.8888 17.8888 18.1259 18.1260 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 0.9957 0.9957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.4000 ( 13834 PWs) bands (ev): -79.7376 -79.7376 -79.7375 -79.7375 -79.7372 -79.7372 -79.7369 -79.7369 -45.4262 -45.4262 -45.4260 -45.4260 -45.4259 -45.4259 -45.4257 -45.4257 -43.7316 -43.7316 -43.7315 -43.7315 -43.7311 -43.7311 -43.7310 -43.7310 -43.6486 -43.6486 -43.6484 -43.6484 -43.6482 -43.6482 -43.6481 -43.6481 -4.4315 -4.4315 -3.9447 -3.9447 -3.3793 -3.3793 -3.2978 -3.2978 -0.3109 -0.3109 -0.2291 -0.2291 -0.1997 -0.1997 0.0704 0.0704 4.6586 4.6586 4.9273 4.9273 5.0018 5.0018 5.1716 5.1716 5.5783 5.5783 5.8039 5.8039 6.5819 6.5819 7.0890 7.0890 7.3482 7.3482 7.3783 7.3783 7.6094 7.6094 7.7899 7.7899 8.0882 8.0882 8.2970 8.2970 8.3933 8.3933 8.5898 8.5898 8.9172 8.9172 8.9949 8.9949 9.0189 9.0189 9.6319 9.6319 10.4296 10.4296 10.5062 10.5062 10.6169 10.6169 10.6481 10.6481 10.7334 10.7334 10.7942 10.7942 10.8349 10.8349 10.8946 10.8946 10.9121 10.9121 11.0450 11.0450 11.0857 11.0857 11.1096 11.1096 12.2859 12.2859 12.5114 12.5114 12.7257 12.7257 12.7337 12.7337 13.1632 13.1632 13.3874 13.3874 13.4265 13.4265 13.7243 13.7243 14.2189 14.2189 14.4354 14.4354 14.7288 14.7288 14.9546 14.9546 17.6348 17.6348 17.8293 17.8294 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 0.9657 0.9657 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.4000 ( 13847 PWs) bands (ev): -79.7377 -79.7377 -79.7374 -79.7374 -79.7374 -79.7374 -79.7372 -79.7372 -45.4261 -45.4261 -45.4260 -45.4260 -45.4260 -45.4260 -45.4259 -45.4259 -43.7316 -43.7316 -43.7314 -43.7314 -43.7313 -43.7313 -43.7311 -43.7311 -43.6486 -43.6486 -43.6485 -43.6485 -43.6483 -43.6483 -43.6482 -43.6482 -4.1264 -4.1264 -3.7227 -3.7227 -3.7216 -3.7216 -3.4677 -3.4677 -0.3256 -0.3256 -0.2873 -0.2873 -0.1916 -0.1916 -0.1162 -0.1162 4.5039 4.5039 4.6295 4.6295 4.8931 4.8931 5.0077 5.0077 6.0053 6.0053 6.4140 6.4140 6.5919 6.5919 6.6336 6.6336 7.4255 7.4255 7.6136 7.6136 7.7079 7.7079 7.8586 7.8586 8.2643 8.2643 8.3218 8.3218 8.4456 8.4456 8.4686 8.4686 8.9749 8.9749 9.3449 9.3449 9.3620 9.3620 9.8208 9.8208 10.4823 10.4823 10.5372 10.5372 10.5604 10.5604 10.6632 10.6632 10.7520 10.7520 10.7738 10.7738 10.8873 10.8873 10.9151 10.9151 10.9714 10.9714 11.0235 11.0235 11.1063 11.1063 11.1237 11.1237 12.4412 12.4412 12.4548 12.4548 12.5968 12.5968 12.8391 12.8391 12.9537 12.9537 12.9927 12.9927 13.1823 13.1823 13.2836 13.2836 14.3446 14.3446 14.4719 14.4719 14.5468 14.5468 14.7110 14.7110 17.7775 17.7776 17.8985 17.8986 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 0.9998 0.9998 0.9994 0.9994 0.0501 0.0501 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2000 0.2000 ( 13829 PWs) bands (ev): -79.7383 -79.7383 -79.7369 -79.7369 -79.7369 -79.7369 -79.7369 -79.7369 -45.4261 -45.4261 -45.4260 -45.4260 -45.4260 -45.4260 -45.4257 -45.4257 -43.7316 -43.7316 -43.7315 -43.7315 -43.7312 -43.7312 -43.7310 -43.7310 -43.6487 -43.6487 -43.6484 -43.6484 -43.6483 -43.6483 -43.6481 -43.6481 -4.6587 -4.6587 -3.4610 -3.4610 -3.4483 -3.4483 -3.4482 -3.4482 -0.3879 -0.3879 -0.3861 -0.3861 -0.1728 -0.1728 0.2522 0.2522 4.6585 4.6585 4.9813 4.9813 4.9843 4.9843 5.6921 5.6921 6.0467 6.0467 6.0616 6.0616 6.2560 6.2560 6.6866 6.6866 6.6930 6.6930 7.5032 7.5032 7.5098 7.5098 7.8638 7.8638 8.1570 8.1570 8.1606 8.1606 8.2666 8.2666 8.5938 8.5938 8.5965 8.5965 8.7345 8.7345 9.3669 9.3669 9.4040 9.4040 10.4976 10.4976 10.6139 10.6139 10.6189 10.6189 10.6639 10.6639 10.7013 10.7013 10.7206 10.7206 10.8393 10.8393 10.8431 10.8431 10.9325 10.9325 10.9481 10.9481 10.9857 10.9857 11.1162 11.1162 12.2495 12.2495 12.4586 12.4586 12.4635 12.4635 13.1412 13.1412 13.5325 13.5325 13.5339 13.5339 13.7126 13.7126 13.8020 13.8020 13.8300 13.8300 14.4908 14.4908 14.8288 14.8288 14.8499 14.8499 17.5964 17.5964 18.0934 18.0940 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 0.9993 0.9993 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.2000 0.4000 ( 13869 PWs) bands (ev): -79.7380 -79.7380 -79.7376 -79.7376 -79.7374 -79.7374 -79.7374 -79.7374 -45.4262 -45.4262 -45.4261 -45.4261 -45.4260 -45.4260 -45.4259 -45.4259 -43.7316 -43.7316 -43.7315 -43.7315 -43.7313 -43.7313 -43.7311 -43.7311 -43.6487 -43.6487 -43.6485 -43.6485 -43.6483 -43.6483 -43.6482 -43.6482 -4.3261 -4.3261 -3.8687 -3.8687 -3.4010 -3.4010 -3.3953 -3.3953 -0.3967 -0.3967 -0.3687 -0.3687 -0.1488 -0.1488 -0.0390 -0.0390 4.5525 4.5525 4.6919 4.6919 5.3473 5.3473 5.4176 5.4176 5.5742 5.5742 5.8639 5.8639 6.6855 6.6855 7.0077 7.0077 7.0814 7.0814 7.3728 7.3728 7.5623 7.5623 7.8328 7.8328 8.2430 8.2430 8.3732 8.3732 8.6090 8.6090 8.7313 8.7313 8.8978 8.8978 9.0095 9.0095 9.1674 9.1674 9.6594 9.6594 10.5001 10.5001 10.5690 10.5690 10.6054 10.6054 10.6445 10.6445 10.6901 10.6901 10.7573 10.7573 10.8005 10.8005 10.8817 10.8817 10.9398 10.9398 11.0182 11.0182 11.0673 11.0673 11.1101 11.1101 12.2628 12.2628 12.6135 12.6135 12.6612 12.6612 12.8139 12.8139 13.0328 13.0328 13.2722 13.2722 13.5271 13.5271 13.5464 13.5464 14.1463 14.1463 14.3441 14.3441 14.6523 14.6523 14.7630 14.7630 17.6041 17.6041 17.8757 17.8757 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 0.0153 0.0153 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.4000 0.4000 ( 13884 PWs) bands (ev): -79.7378 -79.7378 -79.7377 -79.7377 -79.7376 -79.7376 -79.7376 -79.7376 -45.4262 -45.4262 -45.4261 -45.4261 -45.4260 -45.4260 -45.4260 -45.4260 -43.7316 -43.7316 -43.7315 -43.7315 -43.7314 -43.7314 -43.7310 -43.7310 -43.6487 -43.6487 -43.6485 -43.6485 -43.6484 -43.6484 -43.6482 -43.6482 -4.0420 -4.0420 -3.6834 -3.6834 -3.6792 -3.6792 -3.4934 -3.4934 -0.4476 -0.4476 -0.4227 -0.4227 -0.2727 -0.2727 -0.2541 -0.2541 4.6059 4.6059 4.8229 4.8229 5.0215 5.0215 5.2909 5.2909 5.8374 5.8374 6.3737 6.3737 6.4846 6.4846 6.8553 6.8553 7.3496 7.3496 7.4965 7.4965 7.5155 7.5155 7.5877 7.5877 8.4943 8.4943 8.6209 8.6209 8.6516 8.6516 8.8869 8.8869 8.9960 8.9960 9.2810 9.2810 9.3732 9.3732 9.7770 9.7770 10.4533 10.4533 10.5296 10.5296 10.5721 10.5721 10.6101 10.6101 10.6652 10.6652 10.7326 10.7326 10.7666 10.7666 10.8750 10.8750 10.9077 10.9077 11.0020 11.0020 11.0597 11.0597 11.0996 11.0996 12.2990 12.2990 12.5205 12.5205 12.6579 12.6579 12.7172 12.7172 12.9102 12.9102 12.9780 12.9780 13.2091 13.2091 13.3194 13.3194 14.3489 14.3489 14.4057 14.4057 14.6450 14.6450 14.7376 14.7376 17.5606 17.5606 17.7189 17.7190 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 0.9352 0.9352 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000 0.4000 ( 13878 PWs) bands (ev): -79.7376 -79.7376 -79.7376 -79.7376 -79.7376 -79.7376 -79.7376 -79.7376 -45.4261 -45.4261 -45.4261 -45.4261 -45.4260 -45.4260 -45.4260 -45.4260 -43.7316 -43.7316 -43.7315 -43.7315 -43.7315 -43.7315 -43.7309 -43.7309 -43.6488 -43.6488 -43.6484 -43.6484 -43.6483 -43.6483 -43.6483 -43.6483 -3.8307 -3.8307 -3.6136 -3.6136 -3.6094 -3.6094 -3.6091 -3.6091 -0.5833 -0.5833 -0.5830 -0.5830 -0.5118 -0.5118 -0.4627 -0.4627 4.8881 4.8881 5.2499 5.2499 5.2561 5.2561 5.3398 5.3398 6.1006 6.1006 6.1097 6.1097 6.2968 6.2968 6.9085 6.9085 7.1801 7.1801 7.1841 7.1841 7.3768 7.3768 7.3837 7.3837 9.0852 9.0852 9.0923 9.0923 9.1265 9.1265 9.2515 9.2515 9.2609 9.2609 9.4525 9.4525 9.5418 9.5418 9.5820 9.5820 10.4009 10.4009 10.4388 10.4388 10.4519 10.4519 10.5080 10.5080 10.5420 10.5420 10.6153 10.6153 10.6328 10.6328 10.6534 10.6534 10.8283 10.8283 10.9225 10.9225 10.9418 10.9418 10.9533 10.9533 12.1774 12.1774 12.3735 12.3735 12.3829 12.3829 12.4114 12.4114 12.9893 12.9893 12.9967 12.9967 13.1760 13.1760 13.1898 13.1898 14.5361 14.5361 14.6040 14.6040 14.7645 14.7645 14.7669 14.7669 17.6003 17.6005 17.8467 17.8528 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 0.4000 0.2000 ( 13834 PWs) bands (ev): -79.7376 -79.7376 -79.7375 -79.7375 -79.7372 -79.7372 -79.7369 -79.7369 -45.4262 -45.4262 -45.4260 -45.4260 -45.4259 -45.4259 -45.4257 -45.4257 -43.7316 -43.7316 -43.7314 -43.7314 -43.7312 -43.7312 -43.7310 -43.7310 -43.6486 -43.6486 -43.6484 -43.6484 -43.6483 -43.6483 -43.6481 -43.6481 -4.4316 -4.4316 -3.9453 -3.9453 -3.3774 -3.3774 -3.2980 -3.2980 -0.3496 -0.3496 -0.2991 -0.2991 -0.1115 -0.1115 0.1030 0.1030 4.5340 4.5340 4.5515 4.5515 5.2112 5.2112 5.3481 5.3481 5.9481 5.9481 6.0686 6.0686 6.3600 6.3600 6.6737 6.6737 7.1990 7.1990 7.4872 7.4872 7.6241 7.6241 7.8439 7.8439 8.2196 8.2196 8.3023 8.3023 8.4296 8.4296 8.5529 8.5529 8.7030 8.7030 8.9673 8.9673 9.0725 9.0725 9.6168 9.6168 10.5456 10.5456 10.5760 10.5760 10.6003 10.6003 10.6501 10.6501 10.7435 10.7435 10.7813 10.7813 10.8344 10.8344 10.8401 10.8401 10.9631 10.9631 11.0404 11.0404 11.0691 11.0691 11.1014 11.1014 12.2698 12.2698 12.6370 12.6370 12.7176 12.7176 12.7628 12.7628 13.2035 13.2035 13.2269 13.2269 13.7871 13.7871 13.8805 13.8805 14.1638 14.1638 14.3741 14.3741 14.4855 14.4855 14.5778 14.5778 17.6970 17.6970 17.7572 17.7572 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 0.0027 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.5568 ev ! total energy = -1291.88548994 Ry Harris-Foulkes estimate = -1291.88548994 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -794.49213655 Ry hartree contribution = 455.43743228 Ry xc contribution = -157.15883387 Ry ewald contribution = -795.67174475 Ry smearing contrib. (-TS) = -0.00020706 Ry convergence has been achieved in 9 iterations Writing output data file CoS2.save init_run : 2.59s CPU 2.73s WALL ( 1 calls) electrons : 90.70s CPU 91.95s WALL ( 1 calls) Called by init_run: wfcinit : 2.31s CPU 2.38s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 79.32s CPU 80.20s WALL ( 10 calls) sum_band : 10.01s CPU 10.10s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.05s WALL ( 10 calls) newd : 1.35s CPU 1.40s WALL ( 10 calls) mix_rho : 0.05s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.37s WALL ( 231 calls) cegterg : 74.01s CPU 74.56s WALL ( 110 calls) Called by sum_band: sum_band:bec : 1.08s CPU 1.08s WALL ( 110 calls) addusdens : 0.40s CPU 0.40s WALL ( 10 calls) Called by *egterg: h_psi : 42.18s CPU 42.53s WALL ( 531 calls) s_psi : 5.78s CPU 5.78s WALL ( 531 calls) g_psi : 0.09s CPU 0.12s WALL ( 410 calls) cdiaghg : 16.07s CPU 16.27s WALL ( 509 calls) cegterg:over : 3.91s CPU 3.97s WALL ( 410 calls) cegterg:upda : 3.53s CPU 3.51s WALL ( 410 calls) cegterg:last : 1.29s CPU 1.27s WALL ( 110 calls) cdiaghg:chol : 1.06s CPU 1.05s WALL ( 509 calls) cdiaghg:inve : 0.76s CPU 0.79s WALL ( 509 calls) cdiaghg:para : 1.38s CPU 1.40s WALL ( 1018 calls) Called by h_psi: h_psi:vloc : 30.43s CPU 30.70s WALL ( 531 calls) h_psi:vnl : 11.52s CPU 11.57s WALL ( 531 calls) add_vuspsi : 6.15s CPU 6.16s WALL ( 531 calls) General routines calbec : 7.37s CPU 7.43s WALL ( 641 calls) fft : 0.07s CPU 0.07s WALL ( 192 calls) fftw : 34.50s CPU 34.71s WALL ( 190160 calls) Parallel routines fft_scatter : 11.97s CPU 11.87s WALL ( 190352 calls) PWSCF : 1m37.24s CPU 1m40.48s WALL This run was terminated on: 17:20:14 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=