Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6: 5: 9 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 100 24 7 6398 795 123 Max 101 25 8 6404 811 126 Sum 7201 1789 517 460855 57747 8925 bravais-lattice index = 14 lattice parameter (alat) = 11.9113 a.u. unit-cell volume = 1689.9730 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 639.0000 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)= 11.911321 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 Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Cd 12.00 112.41100 Cd( 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: 460855 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 57747 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 220, 116) NL pseudopotentials 0.68 Mb ( 110, 408) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.05 Mb ( 6402) G-vector shells 0.01 Mb ( 1386) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.56 Mb ( 220, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.44 Mb ( 408, 2, 116) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 95.98428, renormalised to 96.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 52.1 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.94E-04, avg # of iterations = 4.7 total cpu time spent up to now is 20.6 secs total energy = -569.04687138 Ry Harris-Foulkes estimate = -569.16240219 Ry estimated scf accuracy < 0.26053039 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-04, avg # of iterations = 3.5 total cpu time spent up to now is 27.4 secs total energy = -569.07246793 Ry Harris-Foulkes estimate = -569.09752658 Ry estimated scf accuracy < 0.03909386 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-05, avg # of iterations = 5.7 total cpu time spent up to now is 38.1 secs total energy = -569.08734680 Ry Harris-Foulkes estimate = -569.09245681 Ry estimated scf accuracy < 0.00971169 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 2.5 total cpu time spent up to now is 44.8 secs total energy = -569.08947277 Ry Harris-Foulkes estimate = -569.08950114 Ry estimated scf accuracy < 0.00016145 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-07, avg # of iterations = 5.6 total cpu time spent up to now is 53.8 secs total energy = -569.08954926 Ry Harris-Foulkes estimate = -569.08955030 Ry estimated scf accuracy < 0.00000990 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 3.0 total cpu time spent up to now is 60.8 secs total energy = -569.08955198 Ry Harris-Foulkes estimate = -569.08955215 Ry estimated scf accuracy < 0.00000079 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-10, avg # of iterations = 3.0 total cpu time spent up to now is 67.4 secs total energy = -569.08955220 Ry Harris-Foulkes estimate = -569.08955220 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-11, avg # of iterations = 3.4 total cpu time spent up to now is 75.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7123 PWs) bands (ev): -7.0489 -7.0489 -6.2232 -6.2232 -6.2232 -6.2232 -6.2225 -6.2225 -4.1662 -4.1662 -4.1559 -4.1559 -4.1559 -4.1559 -3.7087 -3.7087 -1.0987 -1.0987 -1.0987 -1.0987 -1.0643 -1.0643 -1.0643 -1.0643 -0.9769 -0.9769 -0.7427 -0.7427 -0.7427 -0.7427 -0.7304 -0.7304 -0.5480 -0.5480 -0.4666 -0.4666 -0.4666 -0.4666 -0.3264 -0.3264 -0.2820 -0.2820 -0.2820 -0.2820 -0.1656 -0.1656 -0.1656 -0.1656 -0.0764 -0.0764 0.0306 0.0306 0.0306 0.0306 0.0483 0.0483 2.8597 2.8597 2.8809 2.8809 2.8809 2.8809 2.8929 2.8929 2.8943 2.8943 2.8943 2.8943 2.9455 2.9455 3.5257 3.5257 3.5257 3.5257 3.7156 3.7156 3.7156 3.7156 3.7490 3.7490 4.7369 4.7369 4.8168 4.8168 4.8168 4.8168 6.9591 6.9591 6.9591 6.9591 6.9863 6.9863 7.4808 7.4808 7.4808 7.4808 8.1712 8.1712 8.8641 8.8641 8.9164 8.9164 8.9164 8.9164 9.5698 9.5698 12.2283 12.2283 12.2642 12.2642 12.2642 12.2642 12.7873 12.7873 13.0512 13.0512 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7196 PWs) bands (ev): -6.9294 -6.9294 -6.3368 -6.3368 -6.1908 -6.1908 -6.1891 -6.1891 -4.2240 -4.2240 -4.1975 -4.1975 -4.1707 -4.1707 -3.8656 -3.8656 -1.0800 -1.0800 -1.0555 -1.0555 -1.0113 -1.0113 -0.9931 -0.9931 -0.9461 -0.9461 -0.7552 -0.7552 -0.7495 -0.7495 -0.7298 -0.7298 -0.4957 -0.4957 -0.4510 -0.4510 -0.4170 -0.4170 -0.2997 -0.2997 -0.2798 -0.2798 -0.2690 -0.2690 -0.1792 -0.1792 -0.1581 -0.1581 -0.1026 -0.1026 -0.0340 -0.0340 -0.0060 -0.0060 0.0057 0.0057 2.2395 2.2395 2.4075 2.4075 2.4675 2.4675 2.5404 2.5404 3.0402 3.0402 3.2683 3.2683 3.4571 3.4571 3.5609 3.5609 3.7725 3.7725 3.9422 3.9422 4.1984 4.1984 4.5305 4.5305 4.7049 4.7049 4.9870 4.9870 5.1402 5.1402 6.6546 6.6546 6.7316 6.7316 6.7840 6.7840 7.0920 7.0920 7.4239 7.4239 8.3632 8.3632 8.4046 8.4046 8.7540 8.7540 8.7822 8.7822 10.2419 10.2419 11.5224 11.5224 11.6522 11.6523 12.0006 12.0006 12.8492 12.8493 13.0776 13.0776 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7224 PWs) bands (ev): -6.6324 -6.6324 -6.6324 -6.6324 -6.1552 -6.1552 -6.1552 -6.1552 -4.2562 -4.2562 -4.2562 -4.2562 -4.1008 -4.1008 -4.1008 -4.1008 -1.0578 -1.0578 -1.0578 -1.0578 -0.9083 -0.9083 -0.9083 -0.9083 -0.8492 -0.8492 -0.8492 -0.8492 -0.7745 -0.7745 -0.7745 -0.7745 -0.4407 -0.4407 -0.4407 -0.4407 -0.2843 -0.2843 -0.2843 -0.2843 -0.2296 -0.2296 -0.2296 -0.2296 -0.1877 -0.1877 -0.1877 -0.1877 -0.1473 -0.1473 -0.1473 -0.1473 -0.0438 -0.0438 -0.0438 -0.0438 2.1190 2.1190 2.1190 2.1190 2.2968 2.2968 2.2968 2.2968 3.0725 3.0725 3.0725 3.0725 3.8183 3.8183 3.8183 3.8183 4.1647 4.1647 4.1647 4.1647 4.5386 4.5386 4.5386 4.5386 5.3393 5.3393 5.3393 5.3393 5.7798 5.7798 5.7798 5.7798 6.2429 6.2429 6.2429 6.2429 7.2778 7.2778 7.2778 7.2778 8.4500 8.4500 8.4500 8.4500 8.5260 8.5260 8.5260 8.5260 11.0515 11.0515 11.0515 11.0515 11.1113 11.1113 11.1113 11.1113 12.6038 12.6038 12.6038 12.6038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7211 PWs) bands (ev): -6.8165 -6.8165 -6.2837 -6.2837 -6.2821 -6.2821 -6.1751 -6.1751 -4.2737 -4.2737 -4.2512 -4.2512 -4.2075 -4.2075 -4.0005 -4.0005 -1.0710 -1.0710 -1.0384 -1.0384 -1.0097 -1.0097 -0.9445 -0.9445 -0.9096 -0.9096 -0.7881 -0.7881 -0.7524 -0.7524 -0.7123 -0.7123 -0.4728 -0.4728 -0.4271 -0.4271 -0.3678 -0.3678 -0.3013 -0.3013 -0.2729 -0.2729 -0.2502 -0.2502 -0.1772 -0.1772 -0.1556 -0.1556 -0.1277 -0.1277 -0.0832 -0.0832 -0.0300 -0.0300 0.0135 0.0135 2.0815 2.0815 2.1742 2.1742 2.5081 2.5081 2.5280 2.5280 2.9804 2.9804 3.2374 3.2374 3.3540 3.3540 3.8654 3.8654 4.0545 4.0545 4.2385 4.2385 4.3343 4.3343 4.7555 4.7555 4.9428 4.9428 5.2583 5.2583 5.3263 5.3263 6.3894 6.3894 6.5849 6.5849 6.6453 6.6453 6.8361 6.8361 7.0145 7.0145 8.4005 8.4005 8.4248 8.4248 8.5858 8.5858 8.8451 8.8451 10.3624 10.3624 11.4093 11.4093 11.4849 11.4849 11.5133 11.5133 13.0174 13.0174 13.0901 13.0901 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7198 PWs) bands (ev): -6.5414 -6.5414 -6.5414 -6.5414 -6.1933 -6.1933 -6.1933 -6.1933 -4.2921 -4.2921 -4.2921 -4.2921 -4.2067 -4.2067 -4.2067 -4.2067 -1.0473 -1.0473 -1.0473 -1.0473 -0.9609 -0.9609 -0.9609 -0.9609 -0.8224 -0.8224 -0.8224 -0.8224 -0.7538 -0.7538 -0.7538 -0.7538 -0.4200 -0.4200 -0.4200 -0.4200 -0.3232 -0.3232 -0.3232 -0.3232 -0.2142 -0.2142 -0.2142 -0.2142 -0.1814 -0.1814 -0.1814 -0.1814 -0.1198 -0.1198 -0.1198 -0.1198 -0.0375 -0.0375 -0.0375 -0.0375 2.1492 2.1492 2.1492 2.1492 2.2790 2.2790 2.2790 2.2790 2.9682 2.9682 2.9682 2.9682 3.9257 3.9257 3.9257 3.9257 4.4690 4.4690 4.4690 4.4690 4.7134 4.7134 4.7134 4.7134 5.3970 5.3970 5.3970 5.3970 5.8629 5.8629 5.8629 5.8629 6.1381 6.1381 6.1381 6.1381 6.7328 6.7328 6.7328 6.7328 8.5095 8.5095 8.5095 8.5095 8.6313 8.6313 8.6313 8.6313 10.9027 10.9027 10.9027 10.9027 11.1405 11.1405 11.1405 11.1405 12.7859 12.7859 12.7859 12.7859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7248 PWs) bands (ev): -6.3412 -6.3412 -6.3412 -6.3412 -6.3403 -6.3403 -6.3403 -6.3403 -4.3188 -4.3188 -4.3188 -4.3188 -4.3168 -4.3168 -4.3168 -4.3168 -1.0302 -1.0302 -1.0302 -1.0302 -1.0072 -1.0072 -1.0072 -1.0072 -0.7869 -0.7869 -0.7869 -0.7869 -0.7672 -0.7672 -0.7672 -0.7672 -0.3834 -0.3834 -0.3834 -0.3834 -0.3642 -0.3642 -0.3642 -0.3642 -0.2087 -0.2087 -0.2087 -0.2087 -0.1782 -0.1782 -0.1782 -0.1782 -0.0643 -0.0643 -0.0643 -0.0643 -0.0530 -0.0530 -0.0530 -0.0530 2.1382 2.1382 2.1382 2.1382 2.1447 2.1447 2.1447 2.1447 3.5512 3.5512 3.5512 3.5512 3.5571 3.5571 3.5571 3.5571 4.6997 4.6997 4.6997 4.6997 4.7235 4.7235 4.7235 4.7235 5.7968 5.7968 5.7968 5.7968 5.8161 5.8161 5.8161 5.8161 6.1979 6.1979 6.1979 6.1979 6.1996 6.1996 6.1996 6.1996 8.5373 8.5373 8.5373 8.5373 8.5406 8.5406 8.5406 8.5406 10.8909 10.8909 10.8909 10.8909 10.8943 10.8943 10.8943 10.8943 13.1004 13.1013 13.1016 13.1030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7232 PWs) bands (ev): -6.7110 -6.7110 -6.2491 -6.2491 -6.2433 -6.2433 -6.2429 -6.2429 -4.3242 -4.3242 -4.3217 -4.3217 -4.2527 -4.2527 -4.1216 -4.1216 -1.0818 -1.0818 -1.0363 -1.0363 -1.0012 -1.0012 -0.9655 -0.9655 -0.8630 -0.8630 -0.7885 -0.7885 -0.7727 -0.7727 -0.7021 -0.7021 -0.4705 -0.4705 -0.4133 -0.4133 -0.3581 -0.3581 -0.3003 -0.3003 -0.2810 -0.2810 -0.2346 -0.2346 -0.1745 -0.1745 -0.1646 -0.1646 -0.1261 -0.1261 -0.0679 -0.0679 -0.0576 -0.0576 0.0207 0.0207 2.0892 2.0892 2.3525 2.3525 2.3619 2.3619 2.4830 2.4830 3.1823 3.1823 3.1828 3.1828 3.4071 3.4071 3.9688 3.9688 3.9791 3.9791 4.4925 4.4925 4.7007 4.7007 4.7515 4.7515 4.7596 4.7596 5.5883 5.5883 5.6085 5.6085 6.2483 6.2483 6.3584 6.3584 6.3814 6.3814 6.7568 6.7568 6.7647 6.7647 8.2488 8.2488 8.4888 8.4888 8.7849 8.7849 8.8075 8.8075 10.3578 10.3578 11.1106 11.1106 11.3039 11.3039 11.3302 11.3302 13.0147 13.0147 13.1138 13.1141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7248 PWs) bands (ev): -6.4621 -6.4621 -6.4615 -6.4615 -6.2052 -6.2052 -6.2043 -6.2043 -4.3682 -4.3682 -4.3678 -4.3678 -4.2841 -4.2841 -4.2814 -4.2814 -1.0743 -1.0743 -1.0417 -1.0417 -0.9969 -0.9969 -0.9848 -0.9848 -0.8243 -0.8243 -0.8154 -0.8154 -0.7633 -0.7633 -0.7237 -0.7237 -0.4409 -0.4409 -0.4136 -0.4136 -0.3620 -0.3620 -0.3280 -0.3280 -0.2705 -0.2705 -0.2080 -0.2080 -0.1827 -0.1827 -0.1774 -0.1774 -0.0877 -0.0877 -0.0751 -0.0751 -0.0233 -0.0233 -0.0060 -0.0060 2.1769 2.1769 2.1895 2.1895 2.5292 2.5292 2.5419 2.5419 2.9911 2.9911 2.9977 2.9977 3.9339 3.9339 3.9361 3.9361 4.2812 4.2812 4.2943 4.2943 4.9847 4.9847 4.9901 4.9901 5.3341 5.3341 5.3458 5.3458 5.8954 5.8954 5.9102 5.9102 6.0828 6.0828 6.0840 6.0840 6.5716 6.5716 6.5772 6.5772 8.5108 8.5108 8.5168 8.5168 8.7214 8.7214 8.7321 8.7321 10.7101 10.7101 10.7154 10.7154 11.0115 11.0115 11.0235 11.0235 12.6568 12.6568 12.6864 12.6864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7220 PWs) bands (ev): -6.2996 -6.2996 -6.2980 -6.2980 -6.2978 -6.2978 -6.2978 -6.2978 -4.4020 -4.4020 -4.4018 -4.4018 -4.4011 -4.4011 -4.4000 -4.4000 -1.0786 -1.0786 -1.0338 -1.0338 -1.0337 -1.0337 -1.0325 -1.0325 -0.8056 -0.8056 -0.8043 -0.8043 -0.7937 -0.7937 -0.7172 -0.7172 -0.4121 -0.4121 -0.4099 -0.4099 -0.4086 -0.4086 -0.3666 -0.3666 -0.2769 -0.2769 -0.1924 -0.1924 -0.1922 -0.1922 -0.1818 -0.1818 -0.0299 -0.0299 -0.0219 -0.0219 -0.0207 -0.0207 -0.0107 -0.0107 2.4193 2.4193 2.4263 2.4263 2.4266 2.4266 2.4449 2.4449 3.3934 3.3934 3.3992 3.3992 3.3998 3.3998 3.4033 3.4033 4.9067 4.9067 4.9093 4.9093 4.9389 4.9389 4.9430 4.9430 5.4757 5.4757 5.5128 5.5128 5.5235 5.5235 5.5248 5.5248 6.1954 6.1954 6.1961 6.1961 6.2000 6.2000 6.2031 6.2031 8.6997 8.6997 8.7024 8.7024 8.7069 8.7069 8.7077 8.7077 10.7656 10.7656 10.7696 10.7696 10.7708 10.7708 10.7754 10.7754 12.6731 12.6732 12.7640 12.7645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7208 PWs) bands (ev): -6.2543 -6.2543 -6.2519 -6.2519 -6.2519 -6.2519 -6.2519 -6.2519 -4.4875 -4.4875 -4.4875 -4.4875 -4.4875 -4.4875 -4.4861 -4.4861 -1.1055 -1.1055 -1.0592 -1.0592 -1.0592 -1.0592 -1.0592 -1.0592 -0.8173 -0.8173 -0.8173 -0.8173 -0.8173 -0.8173 -0.7005 -0.7005 -0.4226 -0.4226 -0.4226 -0.4226 -0.4226 -0.4226 -0.4127 -0.4127 -0.2833 -0.2833 -0.1883 -0.1883 -0.1883 -0.1883 -0.1883 -0.1883 0.0030 0.0030 0.0123 0.0123 0.0123 0.0123 0.0123 0.0123 2.9334 2.9334 2.9511 2.9511 2.9511 2.9511 2.9511 2.9511 2.9909 2.9909 2.9909 2.9909 2.9909 2.9909 3.0236 3.0236 5.2409 5.2409 5.2409 5.2409 5.2409 5.2409 5.3297 5.3297 5.3380 5.3380 5.3661 5.3661 5.3661 5.3661 5.3661 5.3661 5.9198 5.9198 5.9198 5.9198 5.9198 5.9198 5.9222 5.9222 8.8063 8.8063 8.8090 8.8090 8.8090 8.8090 8.8090 8.8090 10.8648 10.8648 10.8830 10.8830 10.8830 10.8830 10.8830 10.8830 12.1898 12.1905 12.3481 12.3481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7198 PWs) bands (ev): -6.5421 -6.5421 -6.5417 -6.5417 -6.1926 -6.1926 -6.1918 -6.1918 -4.3160 -4.3160 -4.3158 -4.3158 -4.1840 -4.1840 -4.1805 -4.1805 -1.0622 -1.0622 -1.0372 -1.0372 -0.9670 -0.9670 -0.9358 -0.9358 -0.8457 -0.8457 -0.8248 -0.8248 -0.7551 -0.7551 -0.7417 -0.7417 -0.4421 -0.4421 -0.4100 -0.4100 -0.3206 -0.3206 -0.3029 -0.3029 -0.2465 -0.2465 -0.2161 -0.2161 -0.1806 -0.1806 -0.1671 -0.1671 -0.1442 -0.1442 -0.1198 -0.1198 -0.0260 -0.0260 -0.0189 -0.0189 1.9893 1.9893 1.9991 1.9991 2.4084 2.4084 2.4274 2.4274 3.2022 3.2022 3.2053 3.2053 3.7561 3.7561 3.7798 3.7798 4.1307 4.1307 4.1316 4.1316 5.0018 5.0018 5.0299 5.0299 5.2415 5.2415 5.2644 5.2644 5.9132 5.9132 5.9188 5.9188 6.1474 6.1474 6.1660 6.1660 6.9084 6.9084 6.9135 6.9135 8.4054 8.4054 8.4057 8.4057 8.5753 8.5753 8.5867 8.5867 10.8803 10.8803 10.8863 10.8863 11.0653 11.0653 11.0730 11.0730 12.7533 12.7533 12.7559 12.7559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.7710 ev ! total energy = -569.08955221 Ry Harris-Foulkes estimate = -569.08955222 Ry estimated scf accuracy < 9.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -123.18730257 Ry hartree contribution = 127.11891986 Ry xc contribution = -132.20166711 Ry ewald contribution = -440.81950239 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file CdS2.save init_run : 2.67s CPU 2.88s WALL ( 1 calls) electrons : 67.73s CPU 70.32s WALL ( 1 calls) Called by init_run: wfcinit : 1.94s CPU 1.98s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 56.85s CPU 57.49s WALL ( 9 calls) sum_band : 8.49s CPU 9.53s WALL ( 9 calls) v_of_rho : 0.19s CPU 0.20s WALL ( 9 calls) v_h : 0.02s CPU 0.02s WALL ( 9 calls) v_xc : 0.17s CPU 0.18s WALL ( 9 calls) newd : 2.17s CPU 3.12s WALL ( 9 calls) mix_rho : 0.11s CPU 0.11s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.07s WALL ( 209 calls) cegterg : 55.52s CPU 56.12s WALL ( 99 calls) Called by sum_band: sum_band:bec : 1.39s CPU 1.42s WALL ( 99 calls) addusdens : 1.33s CPU 2.29s WALL ( 9 calls) Called by *egterg: h_psi : 30.19s CPU 30.74s WALL ( 502 calls) s_psi : 3.62s CPU 3.63s WALL ( 502 calls) g_psi : 0.04s CPU 0.03s WALL ( 392 calls) cdiaghg : 18.17s CPU 18.24s WALL ( 480 calls) cegterg:over : 2.38s CPU 2.38s WALL ( 392 calls) cegterg:upda : 1.22s CPU 1.24s WALL ( 392 calls) cegterg:last : 0.39s CPU 0.40s WALL ( 99 calls) cdiaghg:chol : 0.79s CPU 0.81s WALL ( 480 calls) cdiaghg:inve : 0.66s CPU 0.60s WALL ( 480 calls) cdiaghg:para : 1.34s CPU 1.45s WALL ( 960 calls) Called by h_psi: h_psi:vloc : 23.90s CPU 24.43s WALL ( 502 calls) h_psi:vnl : 6.26s CPU 6.27s WALL ( 502 calls) add_vuspsi : 3.26s CPU 3.29s WALL ( 502 calls) General routines calbec : 4.07s CPU 4.04s WALL ( 601 calls) fft : 0.59s CPU 0.59s WALL ( 273 calls) ffts : 0.04s CPU 0.05s WALL ( 72 calls) fftw : 25.93s CPU 26.53s WALL ( 161868 calls) interpolate : 0.19s CPU 0.19s WALL ( 72 calls) Parallel routines fft_scatter : 20.25s CPU 21.08s WALL ( 162213 calls) PWSCF : 1m15.33s CPU 1m19.81s WALL This run was terminated on: 6: 6:29 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=