Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6: 5: 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 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 110 26 7 7400 838 129 Max 111 27 8 7405 873 134 Sum 7965 1893 545 533009 61805 9459 bravais-lattice index = 14 lattice parameter (alat) = 12.5005 a.u. unit-cell volume = 1953.3769 (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 = 38.0000 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)= 12.500537 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 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 PseudoPot. # 2 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 atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Se 6.00 78.96000 Se( 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: 533009 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 61805 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 240, 116) NL pseudopotentials 0.45 Mb ( 120, 248) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.06 Mb ( 7405) G-vector shells 0.01 Mb ( 1575) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.70 Mb ( 240, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 0.88 Mb ( 248, 2, 116) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 95.98394, renormalised to 96.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 51.7 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.41E-04, avg # of iterations = 4.7 total cpu time spent up to now is 15.5 secs total energy = -568.23666662 Ry Harris-Foulkes estimate = -568.34622478 Ry estimated scf accuracy < 0.21775951 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-04, avg # of iterations = 3.0 total cpu time spent up to now is 21.4 secs total energy = -568.26486560 Ry Harris-Foulkes estimate = -568.30449232 Ry estimated scf accuracy < 0.06145226 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-05, avg # of iterations = 3.4 total cpu time spent up to now is 27.3 secs total energy = -568.28359308 Ry Harris-Foulkes estimate = -568.28675363 Ry estimated scf accuracy < 0.00672350 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.00E-06, avg # of iterations = 5.2 total cpu time spent up to now is 32.9 secs total energy = -568.28483167 Ry Harris-Foulkes estimate = -568.28482894 Ry estimated scf accuracy < 0.00004589 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-08, avg # of iterations = 4.9 total cpu time spent up to now is 40.7 secs total energy = -568.28493938 Ry Harris-Foulkes estimate = -568.28495182 Ry estimated scf accuracy < 0.00004421 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-08, avg # of iterations = 1.1 total cpu time spent up to now is 44.3 secs total energy = -568.28492940 Ry Harris-Foulkes estimate = -568.28494080 Ry estimated scf accuracy < 0.00001720 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-08, avg # of iterations = 3.0 total cpu time spent up to now is 49.8 secs total energy = -568.28493503 Ry Harris-Foulkes estimate = -568.28493682 Ry estimated scf accuracy < 0.00000302 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-09, avg # of iterations = 3.0 total cpu time spent up to now is 54.8 secs total energy = -568.28493576 Ry Harris-Foulkes estimate = -568.28493576 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-11, avg # of iterations = 4.0 total cpu time spent up to now is 62.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7809 PWs) bands (ev): -7.3002 -7.3002 -6.5546 -6.5546 -6.5546 -6.5546 -6.5534 -6.5534 -4.7707 -4.7707 -4.7641 -4.7641 -4.7641 -4.7641 -4.3742 -4.3742 -1.5304 -1.5304 -1.5304 -1.5304 -1.5077 -1.5077 -1.5077 -1.5077 -1.4411 -1.4411 -1.2660 -1.2660 -1.2660 -1.2660 -1.2510 -1.2510 -0.9715 -0.9715 -0.9047 -0.9047 -0.9047 -0.9047 -0.7799 -0.7799 -0.7647 -0.7647 -0.7647 -0.7647 -0.6763 -0.6763 -0.6763 -0.6763 -0.6078 -0.6078 -0.5226 -0.5226 -0.5226 -0.5226 -0.5097 -0.5097 2.5528 2.5528 2.6952 2.6952 2.6952 2.6952 2.7606 2.7606 2.8274 2.8274 2.8274 2.8274 3.0028 3.0028 3.4071 3.4071 3.4071 3.4071 3.4450 3.4450 3.4454 3.4454 3.4454 3.4454 4.6523 4.6523 4.8243 4.8243 4.8243 4.8243 6.6845 6.6845 6.7403 6.7403 6.7403 6.7403 7.3242 7.3242 7.3242 7.3242 7.9741 7.9741 8.5581 8.5581 8.6093 8.6093 8.8483 8.8483 8.8483 8.8483 11.5568 11.5569 11.7413 11.7413 11.7413 11.7413 11.9570 11.9570 12.2392 12.2392 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 ( 7745 PWs) bands (ev): -7.1944 -7.1944 -6.6614 -6.6614 -6.5295 -6.5295 -6.5279 -6.5279 -4.8069 -4.8069 -4.7903 -4.7903 -4.7641 -4.7641 -4.4937 -4.4937 -1.5178 -1.5178 -1.5019 -1.5019 -1.4718 -1.4718 -1.4562 -1.4562 -1.4206 -1.4206 -1.2802 -1.2802 -1.2753 -1.2753 -1.2643 -1.2643 -0.9254 -0.9254 -0.8888 -0.8888 -0.8602 -0.8602 -0.7628 -0.7628 -0.7571 -0.7571 -0.7512 -0.7512 -0.6842 -0.6842 -0.6690 -0.6690 -0.6242 -0.6242 -0.5692 -0.5692 -0.5506 -0.5506 -0.5428 -0.5428 2.0710 2.0710 2.2409 2.2409 2.3103 2.3103 2.5158 2.5158 2.8947 2.8947 3.1659 3.1659 3.2266 3.2266 3.2892 3.2892 3.6809 3.6809 3.8705 3.8705 4.0252 4.0252 4.3990 4.3990 4.4852 4.4852 4.9171 4.9171 5.0528 5.0528 6.3793 6.3793 6.4940 6.4940 6.5989 6.5989 6.9175 6.9175 7.2632 7.2632 7.9495 7.9495 8.1853 8.1853 8.5221 8.5221 8.6450 8.6450 9.6193 9.6193 10.8227 10.8227 11.0265 11.0265 11.3739 11.3739 12.1763 12.1763 12.3851 12.3851 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 ( 7752 PWs) bands (ev): -6.9300 -6.9300 -6.9300 -6.9300 -6.5020 -6.5020 -6.5020 -6.5020 -4.8275 -4.8275 -4.8275 -4.8275 -4.6874 -4.6874 -4.6874 -4.6874 -1.5031 -1.5031 -1.5031 -1.5031 -1.3956 -1.3956 -1.3956 -1.3956 -1.3516 -1.3516 -1.3516 -1.3516 -1.2975 -1.2975 -1.2975 -1.2975 -0.8803 -0.8803 -0.8803 -0.8803 -0.7598 -0.7598 -0.7598 -0.7598 -0.7134 -0.7134 -0.7134 -0.7134 -0.6875 -0.6875 -0.6875 -0.6875 -0.6565 -0.6565 -0.6565 -0.6565 -0.5821 -0.5821 -0.5821 -0.5821 1.9231 1.9231 1.9231 1.9231 2.2388 2.2388 2.2388 2.2388 2.8952 2.8952 2.8952 2.8952 3.7386 3.7386 3.7386 3.7386 4.0769 4.0769 4.0769 4.0769 4.2931 4.2931 4.2931 4.2931 5.1663 5.1663 5.1663 5.1663 5.5420 5.5420 5.5420 5.5420 6.0612 6.0612 6.0612 6.0612 7.1267 7.1267 7.1267 7.1267 8.1507 8.1507 8.1507 8.1507 8.3056 8.3056 8.3056 8.3056 10.3598 10.3598 10.3598 10.3598 10.4669 10.4669 10.4669 10.4669 11.9962 11.9962 11.9962 11.9962 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 ( 7741 PWs) bands (ev): -7.0950 -7.0950 -6.6175 -6.6175 -6.6159 -6.6159 -6.5198 -6.5198 -4.8418 -4.8418 -4.8195 -4.8195 -4.7887 -4.7887 -4.5984 -4.5984 -1.5114 -1.5114 -1.4888 -1.4888 -1.4679 -1.4679 -1.4185 -1.4185 -1.3977 -1.3977 -1.3081 -1.3081 -1.2807 -1.2807 -1.2541 -1.2541 -0.9045 -0.9045 -0.8681 -0.8681 -0.8243 -0.8243 -0.7696 -0.7696 -0.7514 -0.7514 -0.7276 -0.7276 -0.6799 -0.6799 -0.6662 -0.6662 -0.6404 -0.6404 -0.6097 -0.6097 -0.5702 -0.5702 -0.5366 -0.5366 1.9657 1.9657 2.0050 2.0050 2.3005 2.3005 2.4572 2.4572 2.8265 2.8265 3.0920 3.0920 3.1753 3.1753 3.6534 3.6534 3.9576 3.9576 4.1441 4.1441 4.2137 4.2137 4.6476 4.6476 4.7674 4.7674 5.0390 5.0390 5.2450 5.2450 6.1407 6.1407 6.2988 6.2988 6.4565 6.4565 6.6453 6.6453 6.8345 6.8345 8.0683 8.0683 8.2259 8.2259 8.3196 8.3196 8.7003 8.7003 9.6717 9.6717 10.7414 10.7414 10.8113 10.8113 10.8684 10.8684 12.3000 12.3000 12.4736 12.4736 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 ( 7724 PWs) bands (ev): -6.8513 -6.8513 -6.8513 -6.8513 -6.5408 -6.5408 -6.5408 -6.5408 -4.8502 -4.8502 -4.8502 -4.8502 -4.7678 -4.7678 -4.7678 -4.7678 -1.4943 -1.4943 -1.4943 -1.4943 -1.4294 -1.4294 -1.4294 -1.4294 -1.3329 -1.3329 -1.3329 -1.3329 -1.2836 -1.2836 -1.2836 -1.2836 -0.8645 -0.8645 -0.8645 -0.8645 -0.7886 -0.7886 -0.7886 -0.7886 -0.7012 -0.7012 -0.7012 -0.7012 -0.6803 -0.6803 -0.6803 -0.6803 -0.6404 -0.6404 -0.6404 -0.6404 -0.5780 -0.5780 -0.5780 -0.5780 2.0382 2.0382 2.0382 2.0382 2.0869 2.0869 2.0869 2.0869 2.8195 2.8195 2.8195 2.8195 3.8338 3.8338 3.8338 3.8338 4.3862 4.3862 4.3862 4.3862 4.4792 4.4792 4.4792 4.4792 5.2357 5.2357 5.2357 5.2357 5.6352 5.6352 5.6352 5.6352 5.9402 5.9402 5.9402 5.9402 6.5266 6.5266 6.5266 6.5266 8.2596 8.2596 8.2596 8.2596 8.4209 8.4209 8.4209 8.4209 10.1707 10.1707 10.1707 10.1707 10.4820 10.4820 10.4820 10.4820 12.1756 12.1756 12.1756 12.1756 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 ( 7692 PWs) bands (ev): -6.6763 -6.6763 -6.6763 -6.6763 -6.6759 -6.6759 -6.6759 -6.6759 -4.8602 -4.8602 -4.8602 -4.8602 -4.8582 -4.8582 -4.8582 -4.8582 -1.4798 -1.4798 -1.4798 -1.4798 -1.4607 -1.4607 -1.4607 -1.4607 -1.3053 -1.3053 -1.3053 -1.3053 -1.2917 -1.2917 -1.2917 -1.2917 -0.8397 -0.8397 -0.8397 -0.8397 -0.8198 -0.8198 -0.8198 -0.8198 -0.6973 -0.6973 -0.6973 -0.6973 -0.6752 -0.6752 -0.6752 -0.6752 -0.6005 -0.6005 -0.6005 -0.6005 -0.5917 -0.5917 -0.5917 -0.5917 1.9774 1.9774 1.9774 1.9774 2.0001 2.0001 2.0001 2.0001 3.4047 3.4047 3.4047 3.4047 3.4125 3.4125 3.4125 3.4125 4.5342 4.5342 4.5342 4.5342 4.5613 4.5613 4.5613 4.5613 5.6210 5.6210 5.6210 5.6210 5.6786 5.6786 5.6786 5.6786 5.9887 5.9887 5.9887 5.9887 6.0140 6.0140 6.0140 6.0140 8.2491 8.2491 8.2491 8.2491 8.3061 8.3061 8.3061 8.3061 10.1604 10.1604 10.1604 10.1604 10.1659 10.1659 10.1659 10.1659 12.4428 12.4429 12.4434 12.4437 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 ( 7703 PWs) bands (ev): -7.0027 -7.0027 -6.5906 -6.5906 -6.5851 -6.5851 -6.5851 -6.5851 -4.8744 -4.8744 -4.8731 -4.8731 -4.8175 -4.8175 -4.6937 -4.6937 -1.5196 -1.5196 -1.4873 -1.4873 -1.4582 -1.4582 -1.4321 -1.4321 -1.3624 -1.3624 -1.3088 -1.3088 -1.2953 -1.2953 -1.2462 -1.2462 -0.9022 -0.9022 -0.8572 -0.8572 -0.8168 -0.8168 -0.7626 -0.7626 -0.7596 -0.7596 -0.7149 -0.7149 -0.6753 -0.6753 -0.6674 -0.6674 -0.6437 -0.6437 -0.6013 -0.6013 -0.5919 -0.5919 -0.5293 -0.5293 1.9615 1.9615 2.1409 2.1409 2.1626 2.1626 2.3596 2.3596 3.0223 3.0223 3.0624 3.0624 3.2214 3.2214 3.7908 3.7908 3.8817 3.8817 4.4086 4.4086 4.5154 4.5154 4.6103 4.6103 4.6506 4.6506 5.4155 5.4155 5.4776 5.4776 5.9657 5.9657 6.1481 6.1481 6.1560 6.1560 6.5526 6.5526 6.6539 6.6539 7.8973 7.8973 8.2816 8.2816 8.5546 8.5546 8.6750 8.6750 9.5802 9.5802 10.4100 10.4100 10.5623 10.5623 10.6538 10.6538 12.1907 12.1907 12.3955 12.3955 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 ( 7740 PWs) bands (ev): -6.7836 -6.7836 -6.7833 -6.7833 -6.5558 -6.5558 -6.5553 -6.5553 -4.9044 -4.9044 -4.9043 -4.9043 -4.8296 -4.8296 -4.8273 -4.8273 -1.5145 -1.5145 -1.4892 -1.4892 -1.4537 -1.4537 -1.4443 -1.4443 -1.3305 -1.3305 -1.3240 -1.3240 -1.2865 -1.2865 -1.2603 -1.2603 -0.8806 -0.8806 -0.8613 -0.8613 -0.8211 -0.8211 -0.7808 -0.7808 -0.7472 -0.7472 -0.6968 -0.6968 -0.6797 -0.6797 -0.6750 -0.6750 -0.6180 -0.6180 -0.6096 -0.6096 -0.5656 -0.5656 -0.5525 -0.5525 2.0240 2.0240 2.0346 2.0346 2.2566 2.2566 2.3136 2.3136 2.9012 2.9012 2.9194 2.9194 3.7735 3.7735 3.7836 3.7836 4.1305 4.1305 4.1764 4.1764 4.7974 4.7974 4.8009 4.8009 5.1906 5.1906 5.1942 5.1942 5.7006 5.7006 5.7061 5.7061 5.9086 5.9086 5.9276 5.9276 6.3928 6.3928 6.4196 6.4196 8.2483 8.2483 8.2579 8.2579 8.5076 8.5076 8.5623 8.5623 9.9086 9.9086 9.9190 9.9190 10.2471 10.2471 10.2767 10.2767 11.9666 11.9666 12.0065 12.0065 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 ( 7720 PWs) bands (ev): -6.6431 -6.6431 -6.6423 -6.6423 -6.6422 -6.6422 -6.6422 -6.6422 -4.9245 -4.9245 -4.9244 -4.9244 -4.9238 -4.9238 -4.9222 -4.9222 -1.5172 -1.5172 -1.4807 -1.4807 -1.4802 -1.4802 -1.4790 -1.4790 -1.3096 -1.3096 -1.3093 -1.3093 -1.3030 -1.3030 -1.2540 -1.2540 -0.8627 -0.8627 -0.8624 -0.8624 -0.8617 -0.8617 -0.8016 -0.8016 -0.7565 -0.7565 -0.6864 -0.6864 -0.6854 -0.6854 -0.6792 -0.6792 -0.5764 -0.5764 -0.5663 -0.5663 -0.5648 -0.5648 -0.5564 -0.5564 2.2112 2.2112 2.2185 2.2185 2.2271 2.2271 2.2303 2.2303 3.2375 3.2375 3.2435 3.2435 3.2649 3.2649 3.2675 3.2675 4.7141 4.7141 4.7571 4.7571 4.7623 4.7623 4.7944 4.7944 5.2955 5.2955 5.3156 5.3156 5.3702 5.3702 5.4162 5.4162 5.9785 5.9785 6.0360 6.0360 6.0493 6.0493 6.1288 6.1288 8.4306 8.4306 8.5011 8.5011 8.5019 8.5019 8.5077 8.5077 9.9052 9.9052 9.9363 9.9363 9.9406 9.9406 9.9495 9.9495 11.9752 11.9753 12.0764 12.0769 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 ( 7664 PWs) bands (ev): -6.6074 -6.6074 -6.6062 -6.6062 -6.6062 -6.6062 -6.6062 -6.6062 -4.9905 -4.9905 -4.9905 -4.9905 -4.9905 -4.9905 -4.9884 -4.9884 -1.5373 -1.5373 -1.4976 -1.4976 -1.4976 -1.4976 -1.4976 -1.4976 -1.3099 -1.3099 -1.3099 -1.3099 -1.3099 -1.3099 -1.2377 -1.2377 -0.8777 -0.8777 -0.8777 -0.8777 -0.8777 -0.8777 -0.8272 -0.8272 -0.7692 -0.7692 -0.6843 -0.6843 -0.6843 -0.6843 -0.6843 -0.6843 -0.5523 -0.5523 -0.5387 -0.5387 -0.5387 -0.5387 -0.5387 -0.5387 2.5728 2.5728 2.5986 2.5986 2.5986 2.5986 2.5986 2.5986 2.9088 2.9088 2.9490 2.9490 2.9490 2.9490 2.9490 2.9490 5.0308 5.0308 5.0308 5.0308 5.0308 5.0308 5.1610 5.1610 5.2545 5.2545 5.2893 5.2893 5.2893 5.2893 5.2893 5.2893 5.7359 5.7359 5.7359 5.7359 5.7359 5.7359 5.8755 5.8755 8.5356 8.5356 8.5608 8.5608 8.5608 8.5608 8.5608 8.5608 9.9298 9.9298 10.0703 10.0703 10.0703 10.0703 10.0703 10.0703 11.4771 11.4772 11.6778 11.6778 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 ( 7724 PWs) bands (ev): -6.8519 -6.8519 -6.8517 -6.8517 -6.5401 -6.5401 -6.5396 -6.5396 -4.8673 -4.8673 -4.8671 -4.8671 -4.7520 -4.7520 -4.7492 -4.7492 -1.5060 -1.5060 -1.4872 -1.4872 -1.4308 -1.4308 -1.4076 -1.4076 -1.3527 -1.3527 -1.3386 -1.3386 -1.2845 -1.2845 -1.2737 -1.2737 -0.8793 -0.8793 -0.8558 -0.8558 -0.7881 -0.7881 -0.7680 -0.7680 -0.7301 -0.7301 -0.7062 -0.7062 -0.6788 -0.6788 -0.6681 -0.6681 -0.6578 -0.6578 -0.6405 -0.6405 -0.5692 -0.5692 -0.5649 -0.5649 1.8402 1.8402 1.8483 1.8483 2.2309 2.2309 2.3178 2.3178 3.0445 3.0445 3.0629 3.0629 3.6395 3.6395 3.6726 3.6726 3.9684 3.9684 3.9888 3.9888 4.8269 4.8269 4.8733 4.8733 5.0389 5.0389 5.0881 5.0881 5.6958 5.6958 5.7004 5.7004 5.9722 5.9722 6.0469 6.0469 6.7235 6.7235 6.7480 6.7480 8.0922 8.0922 8.1177 8.1177 8.3277 8.3277 8.3810 8.3810 10.1267 10.1267 10.1277 10.1277 10.4164 10.4164 10.4272 10.4272 12.1339 12.1339 12.1358 12.1358 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 7.6018 ev ! total energy = -568.28493578 Ry Harris-Foulkes estimate = -568.28493579 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -137.26519779 Ry hartree contribution = 132.10529634 Ry xc contribution = -143.07782677 Ry ewald contribution = -420.04720756 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CdSe2.save init_run : 2.08s CPU 2.26s WALL ( 1 calls) electrons : 55.41s CPU 57.97s WALL ( 1 calls) Called by init_run: wfcinit : 1.43s CPU 1.48s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 46.88s CPU 47.53s WALL ( 10 calls) sum_band : 6.95s CPU 7.86s WALL ( 10 calls) v_of_rho : 0.22s CPU 0.24s WALL ( 10 calls) v_h : 0.01s CPU 0.02s WALL ( 10 calls) v_xc : 0.21s CPU 0.22s WALL ( 10 calls) newd : 1.20s CPU 1.96s WALL ( 10 calls) mix_rho : 0.13s CPU 0.14s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.07s WALL ( 231 calls) cegterg : 46.11s CPU 46.70s WALL ( 110 calls) Called by sum_band: sum_band:bec : 0.65s CPU 0.64s WALL ( 110 calls) addusdens : 0.96s CPU 1.71s WALL ( 10 calls) Called by *egterg: h_psi : 27.39s CPU 27.86s WALL ( 515 calls) s_psi : 1.89s CPU 1.95s WALL ( 515 calls) g_psi : 0.01s CPU 0.03s WALL ( 394 calls) cdiaghg : 13.54s CPU 13.57s WALL ( 493 calls) cegterg:over : 1.97s CPU 1.99s WALL ( 394 calls) cegterg:upda : 1.11s CPU 1.14s WALL ( 394 calls) cegterg:last : 0.40s CPU 0.41s WALL ( 110 calls) cdiaghg:chol : 0.65s CPU 0.64s WALL ( 493 calls) cdiaghg:inve : 0.46s CPU 0.47s WALL ( 493 calls) cdiaghg:para : 1.02s CPU 0.99s WALL ( 986 calls) Called by h_psi: h_psi:vloc : 23.50s CPU 23.99s WALL ( 515 calls) h_psi:vnl : 3.83s CPU 3.82s WALL ( 515 calls) add_vuspsi : 1.94s CPU 1.88s WALL ( 515 calls) General routines calbec : 2.49s CPU 2.57s WALL ( 625 calls) fft : 0.54s CPU 0.61s WALL ( 304 calls) ffts : 0.03s CPU 0.03s WALL ( 80 calls) fftw : 24.84s CPU 25.43s WALL ( 177052 calls) interpolate : 0.18s CPU 0.20s WALL ( 80 calls) Parallel routines fft_scatter : 17.32s CPU 17.65s WALL ( 177436 calls) PWSCF : 1m 1.32s CPU 1m 6.06s WALL This run was terminated on: 6: 6:13 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=