Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 16:44:55 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 35 26 7 1321 886 135 Max 37 27 8 1323 915 142 Sum 2537 1941 561 95193 65117 9939 bravais-lattice index = 14 lattice parameter (alat) = 11.5632 a.u. unit-cell volume = 1546.1010 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 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)= 11.563233 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Cu 11.00 63.54600 Cu( 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: 95193 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 65117 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 236, 110) NL pseudopotentials 0.45 Mb ( 118, 248) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1323) G-vector shells 0.00 Mb ( 405) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.58 Mb ( 236, 440) Each subspace H/S matrix 0.08 Mb ( 73, 73) Each matrix 0.83 Mb ( 248, 2, 110) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 91.99848, renormalised to 92.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 35.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.61E-05, avg # of iterations = 3.7 total cpu time spent up to now is 12.7 secs total energy = -657.55590070 Ry Harris-Foulkes estimate = -657.60305579 Ry estimated scf accuracy < 0.11215789 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 2.0 total cpu time spent up to now is 16.7 secs total energy = -657.51199370 Ry Harris-Foulkes estimate = -657.63736246 Ry estimated scf accuracy < 0.32597785 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 2.2 total cpu time spent up to now is 20.6 secs total energy = -657.57543457 Ry Harris-Foulkes estimate = -657.58962352 Ry estimated scf accuracy < 0.04895116 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-05, avg # of iterations = 2.0 total cpu time spent up to now is 24.1 secs total energy = -657.58274911 Ry Harris-Foulkes estimate = -657.58291527 Ry estimated scf accuracy < 0.00055593 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-07, avg # of iterations = 5.4 total cpu time spent up to now is 29.3 secs total energy = -657.58287590 Ry Harris-Foulkes estimate = -657.58288269 Ry estimated scf accuracy < 0.00002392 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-08, avg # of iterations = 2.1 total cpu time spent up to now is 33.1 secs total energy = -657.58288097 Ry Harris-Foulkes estimate = -657.58288129 Ry estimated scf accuracy < 0.00000117 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 2.3 total cpu time spent up to now is 36.7 secs total energy = -657.58288116 Ry Harris-Foulkes estimate = -657.58288117 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-11, avg # of iterations = 3.0 total cpu time spent up to now is 41.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8217 PWs) bands (ev): -7.5207 -7.5207 -6.2990 -6.2990 -6.2990 -6.2990 -6.2970 -6.2970 -3.8875 -3.8875 -3.8872 -3.8872 -3.8872 -3.8872 -3.1895 -3.1895 2.7620 2.7620 2.7810 2.7810 2.7810 2.7810 3.0575 3.0575 3.1541 3.1541 3.1541 3.1541 3.3612 3.3612 3.5698 3.5698 3.5743 3.5743 3.5743 3.5743 3.9055 3.9055 3.9055 3.9055 4.5582 4.5582 4.5582 4.5582 4.6238 4.6238 4.7073 4.7073 4.7073 4.7073 5.4667 5.4667 5.5390 5.5390 5.5480 5.5480 5.5480 5.5480 5.5830 5.5830 5.5830 5.5830 5.5898 5.5898 5.6797 5.6797 5.6797 5.6797 5.7294 5.7294 5.7294 5.7294 5.8068 5.8068 5.8068 5.8068 5.8264 5.8264 5.8409 5.8409 6.6085 6.6085 6.6085 6.6085 6.6554 6.6554 8.7418 8.7418 8.7492 8.7492 8.7492 8.7492 9.4638 9.4638 9.4638 9.4638 9.4793 9.4793 10.8298 10.8298 11.0969 11.0969 11.0970 11.0970 11.6635 11.6635 14.2472 14.2473 14.4194 14.4197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8165 PWs) bands (ev): -7.3767 -7.3767 -6.5268 -6.5268 -6.2822 -6.2822 -6.2810 -6.2810 -3.8577 -3.8577 -3.8438 -3.8438 -3.8199 -3.8199 -3.3331 -3.3331 2.3430 2.3430 2.3898 2.3898 2.5195 2.5195 2.7432 2.7432 2.9541 2.9541 3.0141 3.0141 3.6379 3.6379 3.6839 3.6839 3.9698 3.9698 4.0995 4.0995 4.1731 4.1731 4.4344 4.4344 4.5673 4.5673 4.6133 4.6133 4.7221 4.7221 4.7742 4.7742 4.9718 4.9718 5.1525 5.1525 5.1784 5.1784 5.5441 5.5441 5.5509 5.5509 5.6098 5.6098 5.6603 5.6603 5.6664 5.6664 5.7317 5.7317 5.7523 5.7523 5.7908 5.7908 5.8286 5.8286 5.8588 5.8588 5.8776 5.8776 6.0026 6.0026 6.1930 6.1930 6.6888 6.6888 6.7993 6.7993 6.8528 6.8528 8.3692 8.3692 8.4190 8.4190 8.5798 8.5798 8.9076 8.9076 9.3647 9.3647 9.9546 9.9546 10.2425 10.2425 10.6571 10.6571 10.8004 10.8004 12.3282 12.3282 13.0247 13.0247 13.2927 13.2927 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 0.0305 0.0305 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8136 PWs) bands (ev): -6.9909 -6.9909 -6.9909 -6.9909 -6.2646 -6.2646 -6.2646 -6.2646 -3.8168 -3.8168 -3.8168 -3.8168 -3.6141 -3.6141 -3.6141 -3.6141 2.1809 2.1809 2.1809 2.1809 2.2849 2.2849 2.2849 2.2849 2.9611 2.9611 2.9611 2.9611 4.0133 4.0133 4.0133 4.0133 4.0837 4.0837 4.0837 4.0837 4.4657 4.4657 4.4657 4.4657 4.7796 4.7796 4.7796 4.7796 4.8760 4.8760 4.8760 4.8760 5.0443 5.0443 5.0443 5.0443 5.4265 5.4265 5.4265 5.4265 5.5770 5.5770 5.5770 5.5770 5.6850 5.6850 5.6850 5.6850 5.7530 5.7530 5.7530 5.7530 5.8388 5.8388 5.8388 5.8388 5.9833 5.9833 5.9833 5.9833 6.1033 6.1033 6.1033 6.1033 7.1880 7.1880 7.1880 7.1880 7.4160 7.4160 7.4160 7.4160 8.0088 8.0088 8.0088 8.0088 9.1471 9.1471 9.1471 9.1471 10.1760 10.1760 10.1760 10.1760 10.2545 10.2545 10.2545 10.2545 12.5268 12.5268 12.5268 12.5268 13.1891 13.1891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8174 PWs) bands (ev): -7.2414 -7.2414 -6.4741 -6.4741 -6.4730 -6.4730 -6.2970 -6.2970 -3.8718 -3.8718 -3.8180 -3.8180 -3.7783 -3.7783 -3.4581 -3.4581 2.0699 2.0699 2.1640 2.1640 2.6032 2.6032 2.7164 2.7164 2.8542 2.8542 3.2616 3.2616 3.3229 3.3229 3.5769 3.5769 4.1150 4.1150 4.3615 4.3615 4.4495 4.4495 4.4854 4.4854 4.6541 4.6541 4.7163 4.7163 4.8543 4.8543 4.9252 4.9252 5.1445 5.1445 5.1807 5.1807 5.2635 5.2635 5.5531 5.5531 5.5795 5.5795 5.6165 5.6165 5.6706 5.6706 5.6933 5.6933 5.7184 5.7184 5.7989 5.7989 5.8250 5.8250 5.8573 5.8573 5.8891 5.8891 5.9578 5.9578 6.0385 6.0385 6.2896 6.2896 6.8204 6.8204 6.9304 6.9304 7.1105 7.1105 8.0586 8.0586 8.2883 8.2883 8.3735 8.3735 8.5994 8.5994 8.8219 8.8219 10.0418 10.0418 10.2411 10.2411 10.3267 10.3267 10.8499 10.8499 12.1630 12.1630 13.1655 13.1655 13.2260 13.2260 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 0.9230 0.9230 0.0224 0.0224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8122 PWs) bands (ev): -6.8848 -6.8848 -6.8848 -6.8848 -6.3664 -6.3664 -6.3664 -6.3664 -3.8120 -3.8120 -3.8120 -3.8120 -3.6873 -3.6873 -3.6873 -3.6873 2.1385 2.1385 2.1385 2.1385 2.3230 2.3230 2.3230 2.3230 2.8420 2.8420 2.8420 2.8420 3.8887 3.8887 3.8887 3.8887 4.4462 4.4462 4.4462 4.4462 4.4919 4.4919 4.4919 4.4919 4.7448 4.7448 4.7448 4.7448 4.8193 4.8193 4.8193 4.8193 5.3770 5.3770 5.3770 5.3770 5.4912 5.4912 5.4912 5.4912 5.5844 5.5844 5.5844 5.5844 5.7020 5.7020 5.7020 5.7020 5.7761 5.7761 5.7761 5.7761 5.8532 5.8532 5.8532 5.8532 6.0209 6.0209 6.0209 6.0209 6.3330 6.3330 6.3330 6.3330 7.0592 7.0592 7.0592 7.0592 7.4824 7.4824 7.4824 7.4824 7.8933 7.8933 7.8933 7.8933 8.4456 8.4456 8.4456 8.4456 10.1928 10.1928 10.1928 10.1928 10.5145 10.5145 10.5145 10.5145 12.5846 12.5846 12.5847 12.5850 12.7840 12.7840 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 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 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 ( 8116 PWs) bands (ev): -6.6247 -6.6247 -6.6247 -6.6247 -6.6240 -6.6240 -6.6240 -6.6240 -3.7817 -3.7817 -3.7817 -3.7817 -3.7797 -3.7797 -3.7797 -3.7797 2.0577 2.0577 2.0577 2.0577 2.0852 2.0852 2.0852 2.0852 3.5413 3.5413 3.5413 3.5413 3.5644 3.5644 3.5644 3.5644 4.5213 4.5213 4.5213 4.5213 4.5223 4.5223 4.5223 4.5223 4.8109 4.8109 4.8109 4.8109 4.8367 4.8367 4.8367 4.8367 5.3833 5.3833 5.3833 5.3833 5.4021 5.4021 5.4021 5.4021 5.6248 5.6248 5.6248 5.6248 5.6462 5.6462 5.6462 5.6462 5.7990 5.7990 5.7990 5.7990 5.8135 5.8135 5.8135 5.8135 6.4138 6.4138 6.4138 6.4138 6.4214 6.4214 6.4214 6.4214 7.3500 7.3500 7.3500 7.3500 7.4034 7.4034 7.4034 7.4034 7.8864 7.8864 7.8864 7.8864 7.9129 7.9129 7.9129 7.9129 10.1978 10.1978 10.1978 10.1978 10.2478 10.2478 10.2478 10.2478 12.4705 12.4705 12.4713 12.4755 12.4768 12.4768 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 k = 0.2500 0.2500 0.2500 ( 8165 PWs) bands (ev): -7.1166 -7.1166 -6.4539 -6.4539 -6.4452 -6.4452 -6.4442 -6.4442 -3.8815 -3.8815 -3.8808 -3.8808 -3.7478 -3.7478 -3.5797 -3.5797 1.9618 1.9618 2.3188 2.3188 2.3283 2.3283 2.6716 2.6716 3.0918 3.0918 3.1493 3.1493 3.3434 3.3434 3.9044 3.9044 3.9576 3.9576 4.3054 4.3054 4.3239 4.3239 4.7050 4.7050 4.8874 4.8874 4.8922 4.8922 4.9182 4.9182 5.0868 5.0868 5.1023 5.1023 5.2219 5.2219 5.4506 5.4506 5.5326 5.5326 5.5921 5.5921 5.6309 5.6309 5.6605 5.6605 5.6987 5.6987 5.7195 5.7195 5.7458 5.7458 5.8580 5.8580 5.8797 5.8797 5.9021 5.9021 6.0091 6.0091 6.1529 6.1529 6.2042 6.2042 6.6965 6.6965 7.3251 7.3251 7.3423 7.3423 7.9174 7.9174 8.0331 8.0331 8.0463 8.0463 8.5182 8.5182 8.5892 8.5892 9.8112 9.8112 10.1186 10.1186 10.6242 10.6242 10.7369 10.7369 11.9018 11.9018 12.7838 12.7838 12.9626 12.9628 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8124 PWs) bands (ev): -6.7962 -6.7962 -6.7958 -6.7958 -6.4214 -6.4214 -6.4208 -6.4208 -3.8784 -3.8784 -3.8776 -3.8776 -3.7478 -3.7478 -3.7460 -3.7460 2.0210 2.0210 2.0323 2.0323 2.5442 2.5442 2.5934 2.5934 2.9026 2.9026 2.9298 2.9298 3.9597 3.9597 3.9971 3.9971 4.1728 4.1728 4.1855 4.1855 4.3977 4.3977 4.4079 4.4079 4.8851 4.8851 4.9331 4.9331 5.1616 5.1616 5.1619 5.1619 5.3846 5.3846 5.4114 5.4114 5.5021 5.5021 5.5085 5.5085 5.6009 5.6009 5.6242 5.6242 5.6780 5.6780 5.6918 5.6918 5.7800 5.7800 5.7953 5.7953 5.8301 5.8301 5.8552 5.8552 5.9503 5.9503 5.9591 5.9591 6.3632 6.3632 6.3653 6.3653 6.9682 6.9682 6.9798 6.9798 7.5612 7.5612 7.6022 7.6022 7.7719 7.7719 7.7874 7.7874 8.3121 8.3121 8.3251 8.3251 10.1682 10.1682 10.1747 10.1747 10.4995 10.4995 10.5580 10.5580 12.2156 12.2156 12.2259 12.2259 12.6001 12.6009 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 0.6767 0.6767 0.4455 0.4455 0.0000 0.0000 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 ( 8140 PWs) bands (ev): -6.5925 -6.5925 -6.5925 -6.5925 -6.5923 -6.5923 -6.5914 -6.5914 -3.8746 -3.8746 -3.8745 -3.8745 -3.8740 -3.8740 -3.8717 -3.8717 2.2162 2.2162 2.2474 2.2474 2.2582 2.2582 2.2619 2.2619 3.4705 3.4705 3.4947 3.4947 3.5025 3.5025 3.5241 3.5241 4.3029 4.3029 4.3039 4.3039 4.3097 4.3097 4.3357 4.3357 5.2219 5.2219 5.2299 5.2299 5.2370 5.2370 5.2642 5.2642 5.4318 5.4318 5.4673 5.4673 5.4725 5.4725 5.4817 5.4817 5.6001 5.6001 5.6370 5.6370 5.6415 5.6415 5.6501 5.6501 5.7853 5.7853 5.8192 5.8192 5.8243 5.8243 5.8259 5.8259 6.3480 6.3480 6.3565 6.3565 6.3732 6.3732 6.3762 6.3762 6.9652 6.9652 6.9665 6.9665 6.9738 6.9738 7.0067 7.0067 7.9132 7.9132 7.9462 7.9462 7.9496 7.9496 7.9974 7.9974 10.3809 10.3809 10.4406 10.4406 10.4410 10.4410 10.4464 10.4464 12.2078 12.2084 12.2398 12.2416 12.2433 12.2447 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 k =-0.5000-0.5000-0.5000 ( 8144 PWs) bands (ev): -6.5588 -6.5588 -6.5588 -6.5588 -6.5588 -6.5588 -6.5574 -6.5574 -3.9667 -3.9667 -3.9667 -3.9667 -3.9667 -3.9667 -3.9636 -3.9636 2.4111 2.4111 2.4737 2.4737 2.4737 2.4737 2.4737 2.4737 3.3607 3.3607 3.4085 3.4085 3.4085 3.4085 3.4085 3.4085 4.1479 4.1479 4.1479 4.1479 4.1479 4.1479 4.1800 4.1800 5.4653 5.4653 5.4653 5.4653 5.4653 5.4653 5.5164 5.5164 5.5802 5.5802 5.5962 5.5962 5.5962 5.5962 5.5962 5.5962 5.7131 5.7131 5.7421 5.7421 5.7421 5.7421 5.7421 5.7421 6.0883 6.0883 6.0883 6.0883 6.0883 6.0883 6.2592 6.2592 6.2946 6.2946 6.3639 6.3639 6.3639 6.3639 6.3639 6.3639 6.3889 6.3889 6.3889 6.3889 6.3889 6.3889 6.4199 6.4199 7.7531 7.7531 7.7531 7.7531 7.7531 7.7531 7.8049 7.8049 10.4167 10.4167 10.4362 10.4362 10.4362 10.4362 10.4362 10.4362 12.4664 12.4664 12.6202 12.6202 12.6202 12.6202 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 k = 0.0000-0.5000 0.2500 ( 8122 PWs) bands (ev): -6.8853 -6.8853 -6.8849 -6.8849 -6.3661 -6.3661 -6.3655 -6.3655 -3.8377 -3.8377 -3.8369 -3.8369 -3.6614 -3.6614 -3.6592 -3.6592 1.9009 1.9009 1.9071 1.9071 2.4800 2.4800 2.5355 2.5355 3.1367 3.1367 3.1498 3.1498 3.6161 3.6161 3.7146 3.7146 4.3657 4.3657 4.3833 4.3833 4.4763 4.4763 4.5041 4.5041 4.6885 4.6885 4.7596 4.7596 4.8668 4.8668 4.8723 4.8723 5.2384 5.2384 5.2701 5.2701 5.5017 5.5017 5.5431 5.5431 5.6106 5.6106 5.6119 5.6119 5.6888 5.6888 5.7214 5.7214 5.7346 5.7346 5.7875 5.7875 5.8529 5.8529 5.8840 5.8840 5.9779 5.9779 6.0079 6.0079 6.3232 6.3232 6.3277 6.3277 7.0607 7.0607 7.0632 7.0632 7.5982 7.5982 7.6049 7.6049 7.8537 7.8537 7.9130 7.9130 8.6702 8.6702 8.7074 8.7074 10.0622 10.0622 10.0820 10.0820 10.2442 10.2442 10.3192 10.3192 12.5483 12.5483 12.5991 12.5991 12.6891 12.6891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.3221 ev ! total energy = -657.58288117 Ry Harris-Foulkes estimate = -657.58288117 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -206.76334183 Ry hartree contribution = 189.56315819 Ry xc contribution = -229.99848842 Ry ewald contribution = -410.38354610 Ry smearing contrib. (-TS) = -0.00066301 Ry convergence has been achieved in 8 iterations Writing output data file CuSe2.save init_run : 1.59s CPU 1.73s WALL ( 1 calls) electrons : 37.47s CPU 37.98s WALL ( 1 calls) Called by init_run: wfcinit : 1.40s CPU 1.47s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 32.42s CPU 32.82s WALL ( 9 calls) sum_band : 4.52s CPU 4.61s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.03s WALL ( 9 calls) newd : 0.47s CPU 0.49s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 209 calls) cegterg : 31.81s CPU 32.13s WALL ( 99 calls) Called by sum_band: sum_band:bec : 0.58s CPU 0.57s WALL ( 99 calls) addusdens : 0.16s CPU 0.17s WALL ( 9 calls) Called by *egterg: h_psi : 19.56s CPU 19.91s WALL ( 392 calls) s_psi : 1.52s CPU 1.51s WALL ( 392 calls) g_psi : 0.04s CPU 0.02s WALL ( 282 calls) cdiaghg : 8.74s CPU 8.77s WALL ( 370 calls) cegterg:over : 1.33s CPU 1.34s WALL ( 282 calls) cegterg:upda : 0.73s CPU 0.74s WALL ( 282 calls) cegterg:last : 0.31s CPU 0.32s WALL ( 99 calls) cdiaghg:chol : 0.40s CPU 0.38s WALL ( 370 calls) cdiaghg:inve : 0.25s CPU 0.27s WALL ( 370 calls) cdiaghg:para : 0.65s CPU 0.58s WALL ( 740 calls) Called by h_psi: h_psi:vloc : 16.68s CPU 16.99s WALL ( 392 calls) h_psi:vnl : 2.83s CPU 2.88s WALL ( 392 calls) add_vuspsi : 1.45s CPU 1.42s WALL ( 392 calls) General routines calbec : 1.90s CPU 2.00s WALL ( 491 calls) fft : 0.11s CPU 0.09s WALL ( 273 calls) ffts : 0.01s CPU 0.02s WALL ( 72 calls) fftw : 19.19s CPU 19.52s WALL ( 139080 calls) interpolate : 0.05s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 12.91s CPU 13.07s WALL ( 139425 calls) PWSCF : 42.89s CPU 44.53s WALL This run was terminated on: 16:45:39 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=