Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:55:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 62 48 13 2240 1525 230 Max 63 49 15 2247 1541 236 Sum 2241 1757 505 80725 55179 8409 bravais-lattice index = 14 lattice parameter (alat) = 10.9398 a.u. unit-cell volume = 1309.2713 (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)= 10.939813 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 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 S 6.00 32.06500 S( 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: 80725 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 55179 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 400, 110) NL pseudopotentials 1.25 Mb ( 200, 408) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2242) G-vector shells 0.00 Mb ( 468) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.69 Mb ( 400, 440) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 1.37 Mb ( 408, 2, 110) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 91.99882, renormalised to 92.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 47.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.17E-04, avg # of iterations = 3.4 total cpu time spent up to now is 14.0 secs total energy = -658.37644151 Ry Harris-Foulkes estimate = -658.53208639 Ry estimated scf accuracy < 0.25490975 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-04, avg # of iterations = 3.4 total cpu time spent up to now is 19.4 secs total energy = -658.29565370 Ry Harris-Foulkes estimate = -658.74208320 Ry estimated scf accuracy < 1.30608045 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.77E-04, avg # of iterations = 2.5 total cpu time spent up to now is 24.0 secs total energy = -658.49143939 Ry Harris-Foulkes estimate = -658.49318643 Ry estimated scf accuracy < 0.00801535 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.71E-06, avg # of iterations = 5.5 total cpu time spent up to now is 30.3 secs total energy = -658.49362302 Ry Harris-Foulkes estimate = -658.49388633 Ry estimated scf accuracy < 0.00060084 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-07, avg # of iterations = 3.3 total cpu time spent up to now is 35.4 secs total energy = -658.49373100 Ry Harris-Foulkes estimate = -658.49374115 Ry estimated scf accuracy < 0.00004030 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-08, avg # of iterations = 2.2 total cpu time spent up to now is 39.7 secs total energy = -658.49373880 Ry Harris-Foulkes estimate = -658.49373861 Ry estimated scf accuracy < 0.00000115 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-09, avg # of iterations = 3.0 total cpu time spent up to now is 45.0 secs total energy = -658.49373910 Ry Harris-Foulkes estimate = -658.49373913 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-11, avg # of iterations = 2.5 total cpu time spent up to now is 50.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6931 PWs) bands (ev): -7.8065 -7.8065 -6.6612 -6.6612 -6.6612 -6.6612 -6.6606 -6.6606 -2.9571 -2.9571 -2.9540 -2.9540 -2.9540 -2.9540 -2.1836 -2.1836 2.6954 2.6954 2.6981 2.6981 2.6981 2.6981 2.7524 2.7524 3.0110 3.0110 3.0281 3.0281 3.0281 3.0281 3.7805 3.7805 3.7805 3.7805 3.9225 3.9225 3.9433 3.9433 3.9433 3.9433 4.7859 4.7859 4.7859 4.7859 4.8643 4.8643 4.9667 4.9667 4.9667 4.9667 5.2468 5.2468 5.2941 5.2941 5.2941 5.2941 5.8288 5.8288 5.9409 5.9409 5.9409 5.9409 6.0137 6.0137 6.0137 6.0137 6.0303 6.0303 6.1802 6.1802 6.1802 6.1802 6.2195 6.2195 6.2195 6.2195 6.2590 6.2590 6.2900 6.2900 7.2758 7.2758 7.2758 7.2758 7.3156 7.3156 9.3062 9.3062 9.3062 9.3062 9.3615 9.3615 9.9469 9.9469 9.9469 9.9469 10.5968 10.5968 11.9892 11.9892 12.0392 12.0392 12.0392 12.0392 12.9743 12.9743 14.8688 14.8696 14.9047 14.9048 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 ( 6896 PWs) bands (ev): -7.6634 -7.6634 -6.8595 -6.8595 -6.6439 -6.6439 -6.6435 -6.6435 -2.9268 -2.9268 -2.9241 -2.9241 -2.8889 -2.8889 -2.3577 -2.3577 2.1114 2.1114 2.2867 2.2867 2.3164 2.3164 2.5511 2.5511 3.0313 3.0313 3.0601 3.0601 3.3473 3.3473 3.7343 3.7343 3.9922 3.9922 4.0883 4.0883 4.4569 4.4569 4.5035 4.5035 4.6073 4.6073 4.7918 4.7918 4.9560 4.9560 5.0231 5.0231 5.0907 5.0907 5.2018 5.2018 5.3021 5.3021 5.9233 5.9233 5.9547 5.9547 5.9904 5.9904 6.0453 6.0453 6.0806 6.0806 6.0968 6.0968 6.1609 6.1609 6.1728 6.1728 6.2178 6.2178 6.2412 6.2412 6.2815 6.2815 6.3228 6.3228 6.3457 6.3457 7.2741 7.2741 7.4222 7.4222 7.4313 7.4313 8.9190 8.9190 9.0081 9.0081 9.0559 9.0559 9.3946 9.3946 9.8503 9.8503 10.9745 10.9745 11.3983 11.3983 11.7128 11.7128 11.7818 11.7818 13.2915 13.2915 13.6502 13.6502 14.0270 14.0270 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 6920 PWs) bands (ev): -7.2883 -7.2883 -7.2883 -7.2883 -6.6261 -6.6261 -6.6261 -6.6261 -2.8950 -2.8950 -2.8950 -2.8950 -2.6759 -2.6759 -2.6759 -2.6759 1.9056 1.9056 1.9056 1.9056 2.1926 2.1926 2.1926 2.1926 2.9972 2.9972 2.9972 2.9972 3.8184 3.8184 3.8184 3.8184 4.0675 4.0675 4.0675 4.0675 4.4035 4.4035 4.4035 4.4035 4.9768 4.9768 4.9768 4.9768 5.0926 5.0926 5.0926 5.0926 5.4971 5.4971 5.4971 5.4971 5.6349 5.6349 5.6349 5.6349 5.9816 5.9816 5.9816 5.9816 6.0814 6.0814 6.0814 6.0814 6.1923 6.1923 6.1923 6.1923 6.2688 6.2688 6.2688 6.2688 6.3874 6.3874 6.3874 6.3874 6.5452 6.5452 6.5452 6.5452 7.5454 7.5454 7.5454 7.5454 8.0918 8.0918 8.0918 8.0918 8.3076 8.3076 8.3076 8.3076 9.6004 9.6004 9.6004 9.6004 11.2332 11.2332 11.2332 11.2332 11.3031 11.3031 11.3031 11.3031 13.2376 13.2376 13.2376 13.2376 14.0003 14.0003 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 ( 6889 PWs) bands (ev): -7.5301 -7.5301 -6.8107 -6.8107 -6.8103 -6.8103 -6.6556 -6.6556 -2.9593 -2.9593 -2.9060 -2.9060 -2.8524 -2.8524 -2.5130 -2.5130 1.8216 1.8216 2.0470 2.0470 2.3394 2.3394 2.5491 2.5491 2.8987 2.8987 3.2193 3.2193 3.3702 3.3702 3.6308 3.6308 3.9862 3.9862 4.2517 4.2517 4.4602 4.4602 4.5062 4.5062 4.8414 4.8414 4.9281 4.9281 5.1061 5.1061 5.1738 5.1738 5.3195 5.3195 5.4070 5.4070 5.4647 5.4647 5.9793 5.9793 6.0111 6.0111 6.0370 6.0370 6.0724 6.0724 6.1249 6.1249 6.1562 6.1562 6.2136 6.2136 6.2312 6.2312 6.2608 6.2608 6.2988 6.2988 6.3375 6.3375 6.3686 6.3686 6.4272 6.4272 7.3435 7.3435 7.3969 7.3969 7.6463 7.6463 8.6199 8.6199 8.8406 8.8406 8.9086 8.9086 9.0986 9.0986 9.2839 9.2839 11.0888 11.0888 11.2583 11.2583 11.3622 11.3622 11.8164 11.8164 13.0413 13.0413 13.8783 13.8783 13.9435 13.9435 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 0.0825 0.0825 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 6904 PWs) bands (ev): -7.1871 -7.1871 -7.1871 -7.1871 -6.7143 -6.7143 -6.7143 -6.7143 -2.9033 -2.9033 -2.9033 -2.9033 -2.7769 -2.7769 -2.7769 -2.7769 1.8291 1.8291 1.8291 1.8291 2.2659 2.2659 2.2659 2.2659 2.8776 2.8776 2.8776 2.8776 3.7849 3.7849 3.7849 3.7849 4.3016 4.3016 4.3016 4.3016 4.3754 4.3754 4.3754 4.3754 5.0037 5.0037 5.0037 5.0037 5.1465 5.1465 5.1465 5.1465 5.6775 5.6775 5.6775 5.6775 5.8644 5.8644 5.8644 5.8644 6.0127 6.0127 6.0127 6.0127 6.1236 6.1236 6.1236 6.1236 6.1995 6.1995 6.1995 6.1995 6.2700 6.2700 6.2700 6.2700 6.4308 6.4308 6.4308 6.4308 6.7254 6.7254 6.7254 6.7254 7.4640 7.4640 7.4640 7.4640 8.0192 8.0192 8.0192 8.0192 8.2835 8.2835 8.2835 8.2835 8.9848 8.9848 8.9848 8.9848 11.2347 11.2347 11.2347 11.2347 11.4429 11.4429 11.4429 11.4429 13.3878 13.3878 13.3878 13.3879 13.4925 13.4925 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 = 0.0000-0.5000-0.5000 ( 6872 PWs) bands (ev): -6.9447 -6.9447 -6.9447 -6.9447 -6.9447 -6.9447 -6.9447 -6.9447 -2.8906 -2.8906 -2.8906 -2.8906 -2.8897 -2.8897 -2.8897 -2.8897 1.8919 1.8919 1.8919 1.8919 1.8958 1.8958 1.8958 1.8958 3.5223 3.5223 3.5223 3.5223 3.5231 3.5231 3.5231 3.5231 4.3126 4.3126 4.3126 4.3126 4.3170 4.3170 4.3170 4.3170 5.1510 5.1510 5.1510 5.1510 5.1632 5.1632 5.1632 5.1632 5.7973 5.7973 5.7973 5.7973 5.8251 5.8251 5.8251 5.8251 6.0494 6.0494 6.0494 6.0494 6.0842 6.0842 6.0842 6.0842 6.2321 6.2321 6.2321 6.2321 6.2479 6.2479 6.2479 6.2479 6.8956 6.8956 6.8956 6.8956 6.8998 6.8998 6.8998 6.8998 7.6847 7.6847 7.6847 7.6847 7.6895 7.6895 7.6895 7.6895 8.3555 8.3555 8.3555 8.3555 8.3594 8.3594 8.3594 8.3594 11.2200 11.2200 11.2200 11.2200 11.2210 11.2210 11.2210 11.2210 13.2573 13.2573 13.2581 13.2598 13.2611 13.2611 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 ( 6899 PWs) bands (ev): -7.4085 -7.4085 -6.7907 -6.7907 -6.7859 -6.7859 -6.7857 -6.7857 -2.9862 -2.9862 -2.9856 -2.9856 -2.8354 -2.8354 -2.6643 -2.6643 1.7117 1.7117 2.2365 2.2365 2.2399 2.2399 2.3991 2.3991 3.0871 3.0871 3.0969 3.0969 3.3968 3.3968 3.8101 3.8101 3.8115 3.8115 4.2559 4.2559 4.2593 4.2593 4.5511 4.5511 5.1560 5.1560 5.1827 5.1827 5.2282 5.2282 5.4068 5.4068 5.4230 5.4230 5.4411 5.4411 5.8023 5.8023 5.8846 5.8846 6.0255 6.0255 6.0673 6.0673 6.0699 6.0699 6.1251 6.1251 6.1477 6.1477 6.1761 6.1761 6.2788 6.2788 6.2811 6.2811 6.3403 6.3403 6.4073 6.4073 6.4337 6.4337 6.4912 6.4912 7.2396 7.2396 7.6971 7.6971 7.6979 7.6979 8.5200 8.5200 8.5930 8.5930 8.5945 8.5945 8.9214 8.9214 8.9346 8.9346 10.8834 10.8834 11.2043 11.2043 11.6610 11.6610 11.6783 11.6783 12.7457 12.7457 13.5781 13.5781 13.7045 13.7126 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 0.0002 0.0002 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 = 0.2500 0.2500-0.5000 ( 6906 PWs) bands (ev): -7.1038 -7.1038 -7.1038 -7.1038 -6.7638 -6.7638 -6.7638 -6.7638 -2.9952 -2.9952 -2.9949 -2.9949 -2.8577 -2.8577 -2.8564 -2.8564 1.8215 1.8215 1.8220 1.8220 2.5379 2.5379 2.5493 2.5493 2.7839 2.7839 2.7899 2.7899 3.8615 3.8615 3.8643 3.8643 4.0767 4.0767 4.0823 4.0823 4.2582 4.2582 4.2697 4.2697 5.2406 5.2406 5.2674 5.2674 5.4883 5.4883 5.4984 5.4984 5.7222 5.7222 5.7264 5.7264 5.9085 5.9085 5.9345 5.9345 6.0361 6.0361 6.0639 6.0639 6.1178 6.1178 6.1180 6.1180 6.2036 6.2036 6.2295 6.2295 6.2687 6.2687 6.3124 6.3124 6.3591 6.3591 6.3715 6.3715 6.7591 6.7591 6.7708 6.7708 7.4177 7.4177 7.4211 7.4211 7.9515 7.9515 7.9603 7.9603 8.2180 8.2180 8.2278 8.2278 8.6758 8.6758 8.6855 8.6855 11.2071 11.2071 11.2111 11.2111 11.5823 11.5823 11.5904 11.5904 13.0190 13.0190 13.0223 13.0223 13.4114 13.4136 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 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 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 ( 6920 PWs) bands (ev): -6.9171 -6.9171 -6.9171 -6.9171 -6.9171 -6.9171 -6.9171 -6.9171 -3.0101 -3.0101 -3.0101 -3.0101 -3.0098 -3.0098 -3.0089 -3.0089 2.1229 2.1229 2.1272 2.1272 2.1283 2.1283 2.1293 2.1293 3.3827 3.3827 3.3863 3.3863 3.3924 3.3924 3.3945 3.3945 4.1577 4.1577 4.1591 4.1591 4.1599 4.1599 4.1607 4.1607 5.5884 5.5884 5.6018 5.6018 5.6149 5.6149 5.6190 5.6190 5.8551 5.8551 5.8910 5.8910 5.9038 5.9038 5.9167 5.9167 6.0344 6.0344 6.0712 6.0712 6.0802 6.0802 6.0940 6.0940 6.2451 6.2451 6.2593 6.2593 6.2620 6.2620 6.2763 6.2763 6.7999 6.7999 6.8018 6.8018 6.8064 6.8064 6.8137 6.8137 7.4346 7.4346 7.4414 7.4414 7.4521 7.4521 7.4615 7.4615 8.1913 8.1913 8.1998 8.1998 8.2012 8.2012 8.2060 8.2060 11.4982 11.4982 11.4989 11.4989 11.4999 11.4999 11.5031 11.5031 13.0500 13.0513 13.0540 13.0546 13.0574 13.0579 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 ( 6872 PWs) bands (ev): -6.8886 -6.8886 -6.8886 -6.8886 -6.8886 -6.8886 -6.8886 -6.8886 -3.1249 -3.1249 -3.1249 -3.1249 -3.1249 -3.1249 -3.1238 -3.1238 2.4273 2.4273 2.4371 2.4371 2.4371 2.4371 2.4371 2.4371 3.1558 3.1558 3.1693 3.1693 3.1693 3.1693 3.1693 3.1693 4.0372 4.0372 4.0455 4.0455 4.0455 4.0455 4.0455 4.0455 5.9098 5.9098 5.9098 5.9098 5.9098 5.9098 5.9767 5.9767 5.9915 5.9915 6.0399 6.0399 6.0399 6.0399 6.0399 6.0399 6.1735 6.1735 6.1889 6.1889 6.1889 6.1889 6.1889 6.1889 6.5972 6.5972 6.5972 6.5972 6.5972 6.5972 6.6335 6.6335 6.6550 6.6550 6.6609 6.6609 6.6609 6.6609 6.6609 6.6609 6.9810 6.9810 6.9810 6.9810 6.9810 6.9810 7.0425 7.0425 7.8647 7.8647 7.9024 7.9024 7.9024 7.9024 7.9024 7.9024 11.5903 11.5903 11.5903 11.5903 11.5903 11.5903 11.5969 11.5969 13.4052 13.4052 13.4362 13.4362 13.4362 13.4362 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 ( 6904 PWs) bands (ev): -7.1872 -7.1872 -7.1872 -7.1872 -6.7141 -6.7141 -6.7141 -6.7141 -2.9343 -2.9343 -2.9337 -2.9337 -2.7436 -2.7436 -2.7417 -2.7417 1.7081 1.7081 1.7086 1.7086 2.3202 2.3202 2.3287 2.3287 3.1702 3.1702 3.1807 3.1807 3.5385 3.5385 3.5506 3.5506 4.2428 4.2428 4.2517 4.2517 4.4272 4.4272 4.4288 4.4288 4.9794 4.9794 4.9997 4.9997 5.1466 5.1466 5.1603 5.1603 5.5895 5.5895 5.6183 5.6183 5.8632 5.8632 5.8960 5.8960 6.0210 6.0210 6.0428 6.0428 6.1119 6.1119 6.1313 6.1313 6.1801 6.1801 6.2033 6.2033 6.2874 6.2874 6.3113 6.3113 6.3857 6.3857 6.4311 6.4311 6.7062 6.7062 6.7398 6.7398 7.4613 7.4613 7.4686 7.4686 8.1565 8.1565 8.1566 8.1566 8.1817 8.1817 8.1939 8.1939 9.1173 9.1173 9.1245 9.1245 11.1208 11.1208 11.1291 11.1291 11.3314 11.3314 11.3416 11.3416 13.3592 13.3592 13.3666 13.3667 13.4504 13.4504 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 8.8079 ev ! total energy = -658.49373912 Ry Harris-Foulkes estimate = -658.49373912 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -187.88539275 Ry hartree contribution = 181.87758770 Ry xc contribution = -219.27910644 Ry ewald contribution = -433.20671685 Ry smearing contrib. (-TS) = -0.00011078 Ry convergence has been achieved in 8 iterations Writing output data file CuS2.save init_run : 1.98s CPU 2.10s WALL ( 1 calls) electrons : 45.32s CPU 45.95s WALL ( 1 calls) Called by init_run: wfcinit : 1.47s CPU 1.51s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 38.28s CPU 38.78s WALL ( 9 calls) sum_band : 5.75s CPU 5.82s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 1.32s CPU 1.36s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.14s WALL ( 209 calls) cegterg : 35.98s CPU 36.32s WALL ( 99 calls) Called by sum_band: sum_band:bec : 1.42s CPU 1.41s WALL ( 99 calls) addusdens : 0.50s CPU 0.51s WALL ( 9 calls) Called by *egterg: h_psi : 21.19s CPU 21.51s WALL ( 426 calls) s_psi : 3.89s CPU 3.83s WALL ( 426 calls) g_psi : 0.05s CPU 0.05s WALL ( 316 calls) cdiaghg : 8.02s CPU 8.14s WALL ( 404 calls) cegterg:over : 1.51s CPU 1.51s WALL ( 316 calls) cegterg:upda : 1.19s CPU 1.16s WALL ( 316 calls) cegterg:last : 0.44s CPU 0.44s WALL ( 99 calls) cdiaghg:chol : 0.51s CPU 0.50s WALL ( 404 calls) cdiaghg:inve : 0.33s CPU 0.37s WALL ( 404 calls) cdiaghg:para : 0.72s CPU 0.67s WALL ( 808 calls) Called by h_psi: h_psi:vloc : 14.93s CPU 15.10s WALL ( 426 calls) h_psi:vnl : 6.20s CPU 6.33s WALL ( 426 calls) add_vuspsi : 3.45s CPU 3.51s WALL ( 426 calls) General routines calbec : 3.71s CPU 3.79s WALL ( 525 calls) fft : 0.09s CPU 0.09s WALL ( 273 calls) ffts : 0.01s CPU 0.02s WALL ( 72 calls) fftw : 16.67s CPU 16.75s WALL ( 146640 calls) interpolate : 0.03s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 6.90s CPU 6.65s WALL ( 146985 calls) PWSCF : 50.36s CPU 52.52s WALL This run was terminated on: 17:56:44 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=