Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:44: 6 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 37 28 8 1449 983 148 Max 38 29 9 1452 1003 153 Sum 2701 2085 593 104415 71591 10827 bravais-lattice index = 14 lattice parameter (alat) = 11.9249 a.u. unit-cell volume = 1695.7709 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 144.00 number of Kohn-Sham states= 172 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)= 11.924927 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Cl 7.00 35.45300 Cl( 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: 104415 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 71591 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 272, 172) NL pseudopotentials 1.13 Mb ( 136, 544) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1452) G-vector shells 0.00 Mb ( 432) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.86 Mb ( 272, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 2.86 Mb ( 544, 2, 172) Arrays for rho mixing 0.44 Mb ( 3600, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 143.99810, renormalised to 144.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 48.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 5.5 total cpu time spent up to now is 31.7 secs total energy = -1258.97584738 Ry Harris-Foulkes estimate = -1259.05804512 Ry estimated scf accuracy < 0.14743812 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 3.0 total cpu time spent up to now is 41.8 secs total energy = -1258.94231287 Ry Harris-Foulkes estimate = -1259.10240004 Ry estimated scf accuracy < 0.39491543 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-04, avg # of iterations = 3.0 total cpu time spent up to now is 51.2 secs total energy = -1259.02637813 Ry Harris-Foulkes estimate = -1259.03494116 Ry estimated scf accuracy < 0.02470863 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-05, avg # of iterations = 2.5 total cpu time spent up to now is 60.0 secs total energy = -1259.03036865 Ry Harris-Foulkes estimate = -1259.03040685 Ry estimated scf accuracy < 0.00041879 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-07, avg # of iterations = 3.7 total cpu time spent up to now is 69.5 secs total energy = -1259.03045170 Ry Harris-Foulkes estimate = -1259.03045321 Ry estimated scf accuracy < 0.00000812 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-09, avg # of iterations = 3.7 total cpu time spent up to now is 81.3 secs total energy = -1259.03045608 Ry Harris-Foulkes estimate = -1259.03045597 Ry estimated scf accuracy < 0.00000065 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-10, avg # of iterations = 2.2 total cpu time spent up to now is 91.4 secs total energy = -1259.03045623 Ry Harris-Foulkes estimate = -1259.03045629 Ry estimated scf accuracy < 0.00000015 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 2.0 total cpu time spent up to now is 100.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8925 PWs) bands (ev): -8.7590 -8.7590 -7.9421 -7.9421 -7.9399 -7.9399 -7.9399 -7.9399 -7.7256 -7.7256 -7.7226 -7.7226 -7.7226 -7.7226 -7.4361 -7.4361 1.5126 1.5126 1.5243 1.5243 1.5243 1.5243 1.8331 1.8331 1.8485 1.8485 1.8485 1.8485 2.4606 2.4606 2.4606 2.4606 2.5405 2.5405 2.6009 2.6009 2.6009 2.6009 3.6273 3.6273 3.8762 3.8762 3.9099 3.9099 3.9099 3.9099 3.9222 3.9222 3.9222 3.9222 3.9308 3.9308 4.0445 4.0445 4.0445 4.0445 4.1624 4.1624 4.2709 4.2709 4.2709 4.2709 4.2716 4.2716 6.7177 6.7177 6.7255 6.7255 6.7255 6.7255 6.7890 6.7890 6.7890 6.7890 6.9522 6.9522 6.9522 6.9522 6.9641 6.9641 7.0742 7.0742 7.0903 7.0903 7.0903 7.0903 7.0980 7.0980 7.1401 7.1401 7.1401 7.1401 7.2463 7.2463 7.2463 7.2463 7.2857 7.2857 7.3714 7.3714 7.3714 7.3714 7.4200 7.4200 7.4200 7.4200 7.4200 7.4200 7.4200 7.4200 7.4938 7.4938 7.4945 7.4945 7.5807 7.5807 7.6380 7.6380 7.6380 7.6380 7.8469 7.8469 7.8469 7.8469 7.9424 7.9424 7.9424 7.9424 7.9641 7.9641 7.9930 7.9930 8.0351 8.0351 8.0351 8.0351 8.1172 8.1172 8.8932 8.8932 8.8932 8.8932 8.9689 8.9689 9.5360 9.5360 12.6439 12.6439 12.6750 12.6750 12.6750 12.6750 13.5823 13.5823 13.5946 13.5946 13.5946 13.5946 14.0866 14.0866 14.1149 14.1149 14.1149 14.1149 14.4392 14.4392 14.4483 14.4483 14.8061 14.8061 14.8399 14.8399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 8922 PWs) bands (ev): -8.6654 -8.6654 -8.1127 -8.1127 -7.9070 -7.9070 -7.8951 -7.8951 -7.7536 -7.7536 -7.7173 -7.7173 -7.6853 -7.6853 -7.4821 -7.4821 1.3747 1.3747 1.5068 1.5068 1.7972 1.7972 1.8242 1.8242 1.9392 1.9392 2.0435 2.0435 2.3168 2.3168 2.5930 2.5930 2.6376 2.6376 2.6405 2.6405 2.8962 2.8962 3.4800 3.4800 3.5066 3.5066 3.6493 3.6493 3.6824 3.6824 3.6908 3.6908 3.8665 3.8665 3.9558 3.9558 4.0609 4.0609 4.0825 4.0825 4.1432 4.1432 4.2882 4.2882 4.3667 4.3667 4.4047 4.4047 6.7078 6.7078 6.7185 6.7185 6.7684 6.7684 6.7927 6.7927 6.8245 6.8245 6.9386 6.9386 6.9887 6.9887 7.0097 7.0097 7.0289 7.0289 7.0683 7.0683 7.0889 7.0889 7.1164 7.1164 7.1203 7.1203 7.1824 7.1824 7.2088 7.2088 7.2110 7.2110 7.2446 7.2446 7.2945 7.2945 7.3138 7.3138 7.3642 7.3642 7.4056 7.4056 7.4350 7.4350 7.4751 7.4751 7.5394 7.5394 7.6059 7.6059 7.6366 7.6366 7.6754 7.6754 7.6991 7.6991 7.7217 7.7217 7.7998 7.7998 7.8435 7.8435 7.9204 7.9204 7.9481 7.9481 8.0100 8.0100 8.2391 8.2391 8.2441 8.2441 8.3096 8.3096 8.7213 8.7213 8.7559 8.7559 8.8483 8.8483 10.2304 10.2304 12.0711 12.0711 12.1503 12.1503 12.3652 12.3652 13.3139 13.3139 13.5227 13.5227 13.6250 13.6250 13.9558 13.9558 14.1552 14.1552 14.2294 14.2294 14.4665 14.4665 15.0724 15.0724 15.1598 15.1598 15.4515 15.4520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 8930 PWs) bands (ev): -8.4169 -8.4169 -8.4169 -8.4169 -7.8285 -7.8285 -7.8285 -7.8285 -7.7916 -7.7916 -7.7916 -7.7916 -7.5876 -7.5876 -7.5876 -7.5876 1.3351 1.3351 1.3351 1.3351 2.0884 2.0884 2.0884 2.0884 2.1312 2.1312 2.1312 2.1312 2.6030 2.6030 2.6030 2.6030 2.6294 2.6294 2.6294 2.6294 2.9735 2.9735 2.9735 2.9735 3.3430 3.3430 3.3430 3.3430 3.6361 3.6361 3.6361 3.6361 3.7879 3.7879 3.7879 3.7879 4.1106 4.1106 4.1106 4.1106 4.2037 4.2037 4.2037 4.2037 4.4541 4.4541 4.4541 4.4541 6.7188 6.7188 6.7188 6.7188 6.8608 6.8608 6.8608 6.8608 6.8924 6.8924 6.8924 6.8924 6.9281 6.9281 6.9281 6.9281 6.9809 6.9809 6.9809 6.9809 7.1035 7.1035 7.1035 7.1035 7.1666 7.1666 7.1666 7.1666 7.1806 7.1806 7.1806 7.1806 7.2581 7.2581 7.2581 7.2581 7.3810 7.3810 7.3810 7.3810 7.4193 7.4193 7.4193 7.4193 7.5092 7.5092 7.5092 7.5092 7.6226 7.6226 7.6226 7.6226 7.7158 7.7158 7.7158 7.7158 7.7230 7.7230 7.7230 7.7230 7.8841 7.8841 7.8841 7.8841 8.1642 8.1642 8.1642 8.1642 8.3124 8.3124 8.3124 8.3124 8.5656 8.5656 8.5656 8.5656 8.6140 8.6140 8.6140 8.6140 11.2960 11.2960 11.2960 11.2960 11.8133 11.8133 11.8133 11.8133 13.2288 13.2288 13.2288 13.2288 13.8216 13.8216 13.8216 13.8216 14.3359 14.3359 14.3359 14.3359 15.2162 15.2162 15.2162 15.2162 15.4619 15.4619 15.4619 15.4619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 8944 PWs) bands (ev): -8.5763 -8.5763 -8.0599 -8.0599 -8.0562 -8.0562 -7.8592 -7.8592 -7.7951 -7.7951 -7.6980 -7.6980 -7.6851 -7.6851 -7.5210 -7.5210 1.4257 1.4257 1.6543 1.6543 1.6602 1.6602 1.9398 1.9398 1.9833 1.9833 2.1834 2.1834 2.3156 2.3156 2.5215 2.5215 2.7192 2.7192 2.8656 2.8656 2.9760 2.9760 3.3388 3.3388 3.3810 3.3810 3.5207 3.5207 3.6384 3.6384 3.7874 3.7874 3.7914 3.7914 3.8504 3.8504 3.8758 3.8758 3.9378 3.9378 4.1432 4.1432 4.3390 4.3390 4.3818 4.3818 4.4312 4.4312 6.6697 6.6697 6.7174 6.7174 6.7602 6.7602 6.7982 6.7982 6.8492 6.8492 6.8952 6.8952 6.9310 6.9310 7.0009 7.0009 7.0114 7.0114 7.0437 7.0437 7.0912 7.0912 7.1151 7.1151 7.1302 7.1302 7.1623 7.1623 7.1955 7.1955 7.2153 7.2153 7.2452 7.2452 7.2803 7.2803 7.3313 7.3313 7.3696 7.3696 7.4144 7.4144 7.4528 7.4528 7.4822 7.4822 7.5367 7.5367 7.5682 7.5682 7.6403 7.6403 7.6957 7.6957 7.7509 7.7509 7.7838 7.7838 7.8478 7.8478 7.8901 7.8901 7.9345 7.9345 8.0620 8.0620 8.0791 8.0791 8.1619 8.1619 8.2198 8.2198 8.4400 8.4400 8.5775 8.5775 8.6919 8.6919 8.8225 8.8225 10.6822 10.6822 11.9288 11.9288 11.9536 11.9536 12.1480 12.1480 13.0613 13.0613 13.4852 13.4852 13.7626 13.7626 14.1139 14.1139 14.1805 14.1805 14.3245 14.3245 14.4668 14.4668 14.5625 14.5625 15.0856 15.0856 15.1458 15.1458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 8934 PWs) bands (ev): -8.3409 -8.3409 -8.3409 -8.3409 -7.9290 -7.9290 -7.9290 -7.9290 -7.7595 -7.7595 -7.7595 -7.7595 -7.6120 -7.6120 -7.6120 -7.6120 1.5312 1.5312 1.5312 1.5312 1.9769 1.9769 1.9769 1.9769 1.9927 1.9927 1.9927 1.9927 2.6182 2.6182 2.6182 2.6182 2.9481 2.9481 2.9481 2.9481 3.0257 3.0257 3.0257 3.0257 3.3267 3.3267 3.3267 3.3267 3.6824 3.6824 3.6824 3.6824 3.7206 3.7206 3.7206 3.7206 3.7952 3.7952 3.7952 3.7952 4.2174 4.2174 4.2174 4.2174 4.4539 4.4539 4.4539 4.4539 6.6771 6.6771 6.6771 6.6771 6.7962 6.7962 6.7962 6.7962 6.8650 6.8650 6.8650 6.8650 6.9177 6.9177 6.9177 6.9177 6.9992 6.9992 6.9992 6.9992 7.0929 7.0929 7.0929 7.0929 7.1302 7.1302 7.1302 7.1302 7.1832 7.1832 7.1832 7.1832 7.3113 7.3113 7.3113 7.3113 7.3553 7.3553 7.3553 7.3553 7.4145 7.4145 7.4145 7.4145 7.5120 7.5120 7.5120 7.5120 7.6238 7.6238 7.6238 7.6238 7.7376 7.7376 7.7376 7.7376 7.8210 7.8210 7.8210 7.8210 7.9451 7.9451 7.9451 7.9451 8.1806 8.1806 8.1806 8.1806 8.2592 8.2592 8.2592 8.2592 8.5413 8.5413 8.5413 8.5413 8.5964 8.5964 8.5964 8.5964 11.5043 11.5043 11.5043 11.5043 11.9059 11.9059 11.9059 11.9059 13.0736 13.0736 13.0736 13.0736 13.6430 13.6430 13.6430 13.6430 14.4374 14.4374 14.4374 14.4374 14.6430 14.6430 14.6430 14.6430 15.3257 15.3257 15.3257 15.3257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 8956 PWs) bands (ev): -8.1461 -8.1461 -8.1461 -8.1461 -8.1459 -8.1459 -8.1459 -8.1459 -7.6844 -7.6844 -7.6844 -7.6844 -7.6818 -7.6818 -7.6818 -7.6818 1.7518 1.7518 1.7518 1.7518 1.7529 1.7529 1.7529 1.7529 2.3271 2.3271 2.3271 2.3271 2.3330 2.3330 2.3330 2.3330 3.1085 3.1085 3.1085 3.1085 3.1151 3.1151 3.1151 3.1151 3.4521 3.4521 3.4521 3.4521 3.4632 3.4632 3.4632 3.4632 3.6847 3.6847 3.6847 3.6847 3.6879 3.6879 3.6879 3.6879 4.3013 4.3013 4.3013 4.3013 4.3041 4.3041 4.3041 4.3041 6.6341 6.6341 6.6341 6.6341 6.7257 6.7257 6.7257 6.7257 6.8684 6.8684 6.8684 6.8684 6.8895 6.8895 6.8895 6.8895 7.0354 7.0354 7.0354 7.0354 7.0526 7.0526 7.0526 7.0526 7.1231 7.1231 7.1231 7.1231 7.1602 7.1602 7.1602 7.1602 7.3059 7.3059 7.3059 7.3059 7.3535 7.3535 7.3535 7.3535 7.4927 7.4927 7.4927 7.4927 7.5216 7.5216 7.5216 7.5216 7.6508 7.6508 7.6508 7.6508 7.6785 7.6785 7.6785 7.6785 7.9718 7.9718 7.9718 7.9718 7.9757 7.9757 7.9757 7.9757 8.2104 8.2104 8.2104 8.2104 8.2107 8.2107 8.2107 8.2107 8.5239 8.5239 8.5239 8.5239 8.5448 8.5448 8.5448 8.5448 11.7913 11.7913 11.7913 11.7913 11.7929 11.7929 11.7929 11.7929 13.3966 13.3966 13.3966 13.3966 13.4023 13.4023 13.4023 13.4023 14.1051 14.1051 14.1051 14.1051 14.1089 14.1089 14.1089 14.1089 15.7505 15.7512 15.7518 15.7549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 8970 PWs) bands (ev): -8.4918 -8.4918 -8.0252 -8.0252 -7.9985 -7.9985 -7.9976 -7.9976 -7.7567 -7.7567 -7.7551 -7.7551 -7.6998 -7.6998 -7.5599 -7.5599 1.5969 1.5969 1.5993 1.5993 1.6930 1.6930 1.9650 1.9650 2.1263 2.1263 2.1439 2.1439 2.4535 2.4535 2.6213 2.6213 2.6380 2.6380 3.0012 3.0012 3.0198 3.0198 3.1418 3.1418 3.4613 3.4613 3.4949 3.4949 3.4988 3.4988 3.6881 3.6881 3.7017 3.7017 3.7077 3.7077 3.9760 3.9760 3.9842 3.9842 4.0659 4.0659 4.2993 4.2993 4.3038 4.3038 4.4241 4.4241 6.6815 6.6815 6.7207 6.7207 6.7693 6.7693 6.8010 6.8010 6.8124 6.8124 6.8810 6.8810 6.9359 6.9359 6.9359 6.9359 6.9944 6.9944 7.0606 7.0606 7.0755 7.0755 7.1164 7.1164 7.1457 7.1457 7.1666 7.1666 7.1860 7.1860 7.2376 7.2376 7.2503 7.2503 7.2695 7.2695 7.2983 7.2983 7.4246 7.4246 7.4274 7.4274 7.4522 7.4522 7.4998 7.4998 7.5415 7.5415 7.5921 7.5921 7.6758 7.6758 7.7319 7.7319 7.7443 7.7443 7.8090 7.8090 7.8807 7.8807 7.9149 7.9149 7.9629 7.9629 7.9926 7.9926 8.0249 8.0249 8.2740 8.2740 8.2767 8.2767 8.3253 8.3253 8.5691 8.5691 8.6436 8.6436 8.6946 8.6946 11.0309 11.0309 11.8477 11.8477 11.9170 11.9170 11.9312 11.9312 12.9715 12.9715 13.7571 13.7571 13.7645 13.7645 13.9125 13.9125 14.2515 14.2515 14.5554 14.5554 14.5595 14.5595 14.7883 14.7883 14.8107 14.8107 15.0051 15.0051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 8938 PWs) bands (ev): -8.2703 -8.2703 -8.2701 -8.2701 -7.9205 -7.9205 -7.9200 -7.9200 -7.8228 -7.8228 -7.8212 -7.8212 -7.6474 -7.6474 -7.6456 -7.6456 1.5965 1.5965 1.5976 1.5976 1.9367 1.9367 1.9380 1.9380 2.2464 2.2464 2.2483 2.2483 2.5772 2.5772 2.5904 2.5904 2.8153 2.8153 2.8220 2.8220 3.0149 3.0149 3.0182 3.0182 3.3826 3.3826 3.3827 3.3827 3.6084 3.6084 3.6115 3.6115 3.7265 3.7265 3.7427 3.7427 3.8429 3.8429 3.8550 3.8550 4.1515 4.1515 4.1623 4.1623 4.3418 4.3418 4.3441 4.3441 6.6839 6.6839 6.6907 6.6907 6.7624 6.7624 6.8036 6.8036 6.8132 6.8132 6.8651 6.8651 6.9410 6.9410 6.9542 6.9542 7.0221 7.0221 7.0416 7.0416 7.0680 7.0680 7.0794 7.0794 7.1331 7.1331 7.1417 7.1417 7.2056 7.2056 7.2066 7.2066 7.2592 7.2592 7.2903 7.2903 7.3310 7.3310 7.3942 7.3942 7.4149 7.4149 7.4157 7.4157 7.5617 7.5617 7.5732 7.5732 7.6421 7.6421 7.6648 7.6648 7.7109 7.7109 7.7177 7.7177 7.8164 7.8164 7.8292 7.8292 8.0174 8.0174 8.0282 8.0282 8.0677 8.0677 8.1032 8.1032 8.2553 8.2553 8.2887 8.2887 8.3977 8.3977 8.4014 8.4014 8.5703 8.5703 8.5729 8.5729 11.5728 11.5728 11.5731 11.5731 11.8640 11.8640 11.8697 11.8697 13.2961 13.2961 13.2964 13.2964 13.7053 13.7053 13.7064 13.7064 14.3252 14.3252 14.3271 14.3271 14.7332 14.7332 14.7440 14.7440 15.0105 15.0105 15.0157 15.0157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 8948 PWs) bands (ev): -8.0904 -8.0904 -8.0902 -8.0902 -8.0899 -8.0899 -8.0897 -8.0897 -7.7503 -7.7503 -7.7483 -7.7483 -7.7471 -7.7471 -7.7470 -7.7470 1.8182 1.8182 1.8202 1.8202 1.8204 1.8204 1.8210 1.8210 2.3978 2.3978 2.4115 2.4115 2.4122 2.4122 2.4137 2.4137 2.9730 2.9730 2.9739 2.9739 2.9750 2.9750 2.9902 2.9902 3.5012 3.5012 3.5114 3.5114 3.5195 3.5195 3.5216 3.5216 3.7246 3.7246 3.7300 3.7300 3.7307 3.7307 3.7414 3.7414 4.1758 4.1758 4.1783 4.1783 4.1813 4.1813 4.1826 4.1826 6.6908 6.6908 6.7193 6.7193 6.7443 6.7443 6.8029 6.8029 6.8735 6.8735 6.9069 6.9069 6.9443 6.9443 6.9509 6.9509 7.0115 7.0115 7.0234 7.0234 7.0498 7.0498 7.0598 7.0598 7.1211 7.1211 7.1298 7.1298 7.1298 7.1298 7.1484 7.1484 7.2587 7.2587 7.2928 7.2928 7.2958 7.2958 7.3234 7.3234 7.5379 7.5379 7.5381 7.5381 7.5555 7.5555 7.5852 7.5852 7.6889 7.6889 7.7137 7.7137 7.7309 7.7309 7.7442 7.7442 7.8922 7.8922 7.8971 7.8971 7.9151 7.9151 7.9444 7.9444 8.1312 8.1312 8.1861 8.1861 8.2095 8.2095 8.2131 8.2131 8.3767 8.3767 8.3789 8.3789 8.4058 8.4058 8.4073 8.4073 11.8170 11.8170 11.8228 11.8228 11.8259 11.8259 11.8270 11.8270 13.4608 13.4608 13.4653 13.4653 13.4693 13.4693 13.4722 13.4722 14.4075 14.4075 14.4108 14.4108 14.4142 14.4142 14.4241 14.4241 15.2063 15.2068 15.2133 15.2264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 9008 PWs) bands (ev): -7.9945 -7.9945 -7.9945 -7.9945 -7.9945 -7.9945 -7.9939 -7.9939 -7.8558 -7.8558 -7.8520 -7.8520 -7.8520 -7.8520 -7.8520 -7.8520 1.9109 1.9109 1.9175 1.9175 1.9175 1.9175 1.9175 1.9175 2.4054 2.4054 2.4284 2.4284 2.4284 2.4284 2.4284 2.4284 2.9056 2.9056 2.9056 2.9056 2.9056 2.9056 2.9303 2.9303 3.6122 3.6122 3.6122 3.6122 3.6122 3.6122 3.6463 3.6463 3.7375 3.7375 3.7569 3.7569 3.7569 3.7569 3.7569 3.7569 3.9907 3.9907 4.0020 4.0020 4.0020 4.0020 4.0020 4.0020 6.7674 6.7674 6.7674 6.7674 6.7674 6.7674 6.8983 6.8983 6.9490 6.9490 6.9517 6.9517 6.9517 6.9517 6.9517 6.9517 7.0065 7.0065 7.0158 7.0158 7.0671 7.0671 7.0671 7.0671 7.0671 7.0671 7.1388 7.1388 7.1388 7.1388 7.1388 7.1388 7.3020 7.3020 7.3020 7.3020 7.3020 7.3020 7.3824 7.3824 7.4939 7.4939 7.4939 7.4939 7.4939 7.4939 7.5713 7.5713 7.7391 7.7391 7.7391 7.7391 7.7391 7.7391 7.7828 7.7828 7.9292 7.9292 7.9292 7.9292 7.9292 7.9292 7.9613 7.9613 8.0738 8.0738 8.1230 8.1230 8.1230 8.1230 8.1230 8.1230 8.1802 8.1802 8.2720 8.2720 8.2720 8.2720 8.2720 8.2720 11.9316 11.9316 11.9449 11.9449 11.9449 11.9449 11.9449 11.9449 13.4013 13.4013 13.4247 13.4247 13.4247 13.4247 13.4247 13.4247 14.5552 14.5552 14.5558 14.5558 14.5558 14.5558 14.5558 14.5558 15.3728 15.3732 15.3989 15.3989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2500 ( 8934 PWs) bands (ev): -8.3415 -8.3415 -8.3415 -8.3415 -7.9215 -7.9215 -7.9204 -7.9204 -7.7744 -7.7744 -7.7722 -7.7722 -7.6068 -7.6068 -7.6046 -7.6046 1.4273 1.4273 1.4276 1.4276 2.0755 2.0755 2.0806 2.0806 2.3076 2.3076 2.3152 2.3152 2.3930 2.3930 2.4098 2.4098 2.7058 2.7058 2.7138 2.7138 3.0068 3.0068 3.0093 3.0093 3.3789 3.3789 3.3814 3.3814 3.6734 3.6734 3.6881 3.6881 3.7635 3.7635 3.7731 3.7731 3.8710 3.8710 3.8962 3.8962 4.2595 4.2595 4.2803 4.2803 4.3722 4.3722 4.3726 4.3726 6.6545 6.6545 6.7014 6.7014 6.7658 6.7658 6.8048 6.8048 6.8136 6.8136 6.8602 6.8602 6.9365 6.9365 6.9469 6.9469 7.0048 7.0048 7.0439 7.0439 7.0866 7.0866 7.1044 7.1044 7.1201 7.1201 7.1421 7.1421 7.2000 7.2000 7.2205 7.2205 7.2520 7.2520 7.2706 7.2706 7.3657 7.3657 7.3975 7.3975 7.4246 7.4246 7.4425 7.4425 7.4906 7.4906 7.5227 7.5227 7.5916 7.5916 7.6101 7.6101 7.6696 7.6696 7.7487 7.7487 7.8296 7.8296 7.8643 7.8643 7.9656 7.9656 7.9842 7.9842 8.1329 8.1329 8.1689 8.1689 8.2550 8.2550 8.2773 8.2773 8.4512 8.4512 8.4605 8.4605 8.6780 8.6780 8.6852 8.6852 11.4066 11.4066 11.4073 11.4073 11.8397 11.8397 11.8441 11.8441 13.3598 13.3598 13.3668 13.3668 13.7329 13.7329 13.7350 13.7350 14.1920 14.1920 14.1921 14.1921 14.6464 14.6464 14.6532 14.6532 15.3186 15.3186 15.3205 15.3205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.2562 ev ! total energy = -1259.03045626 Ry Harris-Foulkes estimate = -1259.03045626 Ry estimated scf accuracy < 5.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -379.33387056 Ry hartree contribution = 348.89247906 Ry xc contribution = -445.20381815 Ry ewald contribution = -783.38524661 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file CuCl.save init_run : 3.37s CPU 3.47s WALL ( 1 calls) electrons : 92.51s CPU 93.34s WALL ( 1 calls) Called by init_run: wfcinit : 2.97s CPU 3.01s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 81.16s CPU 81.84s WALL ( 9 calls) sum_band : 9.88s CPU 9.98s 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 : 1.53s CPU 1.55s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.10s WALL ( 209 calls) cegterg : 78.94s CPU 79.59s WALL ( 99 calls) Called by sum_band: sum_band:bec : 2.04s CPU 2.03s WALL ( 99 calls) addusdens : 0.34s CPU 0.34s WALL ( 9 calls) Called by *egterg: h_psi : 43.86s CPU 44.42s WALL ( 444 calls) s_psi : 9.11s CPU 9.15s WALL ( 444 calls) g_psi : 0.04s CPU 0.05s WALL ( 334 calls) cdiaghg : 20.68s CPU 20.74s WALL ( 422 calls) cegterg:over : 3.20s CPU 3.23s WALL ( 334 calls) cegterg:upda : 2.00s CPU 2.00s WALL ( 334 calls) cegterg:last : 0.78s CPU 0.79s WALL ( 99 calls) cdiaghg:chol : 1.10s CPU 1.08s WALL ( 422 calls) cdiaghg:inve : 0.83s CPU 0.86s WALL ( 422 calls) cdiaghg:para : 1.69s CPU 1.69s WALL ( 844 calls) Called by h_psi: h_psi:vloc : 31.64s CPU 32.23s WALL ( 444 calls) h_psi:vnl : 12.16s CPU 12.12s WALL ( 444 calls) add_vuspsi : 6.63s CPU 6.56s WALL ( 444 calls) General routines calbec : 7.43s CPU 7.47s WALL ( 543 calls) fft : 0.09s CPU 0.10s WALL ( 273 calls) ffts : 0.03s CPU 0.02s WALL ( 72 calls) fftw : 36.02s CPU 36.61s WALL ( 230860 calls) interpolate : 0.04s CPU 0.05s WALL ( 72 calls) Parallel routines fft_scatter : 23.78s CPU 24.47s WALL ( 231205 calls) PWSCF : 1m41.30s CPU 1m44.77s WALL This run was terminated on: 9:45:51 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=