Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 16:49:33 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized 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 40 31 9 1660 1132 168 Max 41 32 11 1667 1150 173 Sum 2941 2285 657 119825 82057 12293 bravais-lattice index = 14 lattice parameter (alat) = 12.4820 a.u. unit-cell volume = 1944.7081 (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)= 12.482018 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Te 6.00 127.60000 Te( 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: 119825 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 82057 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 306, 110) NL pseudopotentials 0.95 Mb ( 153, 408) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1667) G-vector shells 0.00 Mb ( 474) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.05 Mb ( 306, 440) Each subspace H/S matrix 0.08 Mb ( 73, 73) Each matrix 1.37 Mb ( 408, 2, 110) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 91.99734, renormalised to 92.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 47.5 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 = 8.18E-05, avg # of iterations = 5.1 total cpu time spent up to now is 17.5 secs total energy = -719.30736276 Ry Harris-Foulkes estimate = -719.34589829 Ry estimated scf accuracy < 0.09431591 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 2.0 total cpu time spent up to now is 22.8 secs total energy = -719.31981863 Ry Harris-Foulkes estimate = -719.32262269 Ry estimated scf accuracy < 0.00636497 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-06, avg # of iterations = 3.0 total cpu time spent up to now is 29.0 secs total energy = -719.32041532 Ry Harris-Foulkes estimate = -719.32153432 Ry estimated scf accuracy < 0.00180515 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-06, avg # of iterations = 3.7 total cpu time spent up to now is 35.3 secs total energy = -719.32012971 Ry Harris-Foulkes estimate = -719.32269768 Ry estimated scf accuracy < 0.00931491 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-06, avg # of iterations = 2.1 total cpu time spent up to now is 40.6 secs total energy = -719.32130454 Ry Harris-Foulkes estimate = -719.32130430 Ry estimated scf accuracy < 0.00000481 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-09, avg # of iterations = 4.0 total cpu time spent up to now is 48.9 secs total energy = -719.32131286 Ry Harris-Foulkes estimate = -719.32131312 Ry estimated scf accuracy < 0.00000093 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 2.0 total cpu time spent up to now is 53.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10251 PWs) bands (ev): -5.3568 -5.3568 -3.6785 -3.6785 -3.6785 -3.6785 -3.6722 -3.6722 -2.5111 -2.5111 -2.5111 -2.5111 -2.5077 -2.5077 -1.5192 -1.5192 3.0281 3.0281 3.0444 3.0444 3.0444 3.0444 3.2996 3.2996 3.4320 3.4320 3.6004 3.6004 3.6004 3.6004 3.6949 3.6949 3.6949 3.6949 4.2541 4.2541 4.2541 4.2541 4.6067 4.6067 4.6067 4.6067 4.6348 4.6348 4.7190 4.7190 4.7190 4.7190 4.9033 4.9033 5.3110 5.3110 5.3322 5.3322 5.3322 5.3322 5.3776 5.3776 5.3776 5.3776 5.3958 5.3958 5.4798 5.4798 5.4798 5.4798 5.5892 5.5892 5.6414 5.6414 5.6414 5.6414 5.6538 5.6538 6.2431 6.2431 6.2730 6.2730 6.2730 6.2730 6.3137 6.3137 6.4605 6.4605 6.4605 6.4605 8.3196 8.3196 8.4169 8.4169 8.4541 8.4541 8.4541 8.4541 9.4351 9.4351 9.4351 9.4351 10.0982 10.0982 10.7989 10.7989 10.7989 10.7989 11.1197 11.1197 12.8491 12.8495 12.9295 12.9295 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 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10251 PWs) bands (ev): -5.1916 -5.1916 -4.0812 -4.0812 -3.6539 -3.6539 -3.6497 -3.6497 -2.4473 -2.4473 -2.4100 -2.4100 -2.3638 -2.3638 -1.7196 -1.7196 2.6461 2.6461 2.6854 2.6854 2.9256 2.9256 3.1407 3.1407 3.3179 3.3179 3.4457 3.4457 3.6966 3.6966 4.1593 4.1593 4.3191 4.3191 4.3892 4.3892 4.4626 4.4626 4.5925 4.5925 4.6897 4.6897 4.7593 4.7593 4.7893 4.7893 4.9466 4.9466 5.0811 5.0811 5.2323 5.2323 5.2578 5.2578 5.3371 5.3371 5.3598 5.3598 5.4035 5.4035 5.4561 5.4561 5.4788 5.4788 5.5030 5.5030 5.5690 5.5690 5.6146 5.6146 5.6639 5.6639 5.7513 5.7513 5.9965 5.9965 6.0807 6.0807 6.4681 6.4681 6.5005 6.5005 6.6537 6.6537 6.8133 6.8133 7.8549 7.8549 8.2593 8.2593 8.5675 8.5675 8.8417 8.8417 9.1146 9.1146 9.4202 9.4202 9.8213 9.8213 10.1204 10.1204 10.4220 10.4220 11.5641 11.5641 12.3441 12.3441 12.4665 12.4665 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 0.1344 0.1344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10274 PWs) bands (ev): -4.7253 -4.7253 -4.7253 -4.7253 -3.6267 -3.6267 -3.6267 -3.6267 -2.3338 -2.3338 -2.3338 -2.3338 -2.1134 -2.1134 -2.1134 -2.1134 2.3697 2.3697 2.3697 2.3697 3.0136 3.0136 3.0136 3.0136 3.2865 3.2865 3.2865 3.2865 4.2601 4.2601 4.2601 4.2601 4.4206 4.4206 4.4206 4.4206 4.7938 4.7938 4.7938 4.7938 4.8405 4.8405 4.8405 4.8405 4.8733 4.8733 4.8733 4.8733 5.0320 5.0320 5.0320 5.0320 5.3033 5.3033 5.3033 5.3033 5.4134 5.4134 5.4134 5.4134 5.5260 5.5260 5.5260 5.5260 5.6147 5.6147 5.6147 5.6147 5.6862 5.6862 5.6862 5.6862 5.8859 5.8859 5.8859 5.8859 6.0678 6.0678 6.0678 6.0678 7.0215 7.0215 7.0215 7.0215 7.3277 7.3277 7.3277 7.3277 8.0923 8.0923 8.0923 8.0923 9.1189 9.1189 9.1189 9.1189 9.4981 9.4981 9.4981 9.4981 9.8799 9.8799 9.8799 9.8799 11.8242 11.8242 11.8242 11.8242 12.4390 12.4390 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 ( 10249 PWs) bands (ev): -5.0318 -5.0318 -3.9954 -3.9954 -3.9914 -3.9914 -3.6759 -3.6759 -2.4431 -2.4431 -2.3463 -2.3463 -2.2806 -2.2806 -1.8838 -1.8838 2.4916 2.4916 2.5961 2.5961 2.9850 2.9850 3.0927 3.0927 3.3812 3.3812 3.4762 3.4762 3.6154 3.6154 3.9794 3.9794 4.4051 4.4051 4.5547 4.5547 4.6076 4.6076 4.6631 4.6631 4.7204 4.7204 4.7909 4.7909 4.9459 4.9459 5.0446 5.0446 5.2094 5.2094 5.2525 5.2525 5.3284 5.3284 5.3536 5.3536 5.3931 5.3931 5.4560 5.4560 5.4757 5.4757 5.5031 5.5031 5.5619 5.5619 5.6006 5.6006 5.6595 5.6595 5.7008 5.7008 5.7488 5.7488 5.9275 5.9275 6.1301 6.1301 6.5539 6.5539 6.6990 6.6990 6.9635 6.9635 7.0432 7.0432 7.8387 7.8387 8.1061 8.1061 8.1514 8.1514 8.4521 8.4521 8.7960 8.7960 9.3647 9.3647 9.7514 9.7514 9.9032 9.9032 10.4129 10.4129 11.3188 11.3188 12.2587 12.2587 12.3790 12.3790 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 0.9999 0.9999 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10234 PWs) bands (ev): -4.5857 -4.5857 -4.5857 -4.5857 -3.8050 -3.8050 -3.8050 -3.8050 -2.3129 -2.3129 -2.3129 -2.3129 -2.1862 -2.1862 -2.1862 -2.1862 2.6497 2.6497 2.6497 2.6497 2.7960 2.7960 2.7960 2.7960 3.1399 3.1399 3.1399 3.1399 4.2191 4.2191 4.2191 4.2191 4.5861 4.5861 4.5861 4.5861 4.7425 4.7425 4.7425 4.7425 4.8564 4.8564 4.8564 4.8564 4.9244 4.9244 4.9244 4.9244 5.2807 5.2807 5.2807 5.2807 5.3524 5.3524 5.3524 5.3524 5.4329 5.4329 5.4329 5.4329 5.5117 5.5117 5.5117 5.5117 5.6462 5.6462 5.6462 5.6462 5.7100 5.7100 5.7100 5.7100 6.0772 6.0772 6.0772 6.0772 6.2961 6.2961 6.2961 6.2961 7.1144 7.1144 7.1144 7.1144 7.2223 7.2223 7.2223 7.2223 7.9365 7.9365 7.9365 7.9365 8.3006 8.3006 8.3006 8.3006 9.5357 9.5357 9.5357 9.5357 10.1191 10.1191 10.1191 10.1191 11.7089 11.7089 11.7089 11.7089 12.0491 12.0491 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 0.0074 0.0074 0.0074 0.0074 0.0000 0.0000 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 ( 10280 PWs) bands (ev): -4.2189 -4.2189 -4.2189 -4.2189 -4.2169 -4.2169 -4.2169 -4.2169 -2.2682 -2.2682 -2.2682 -2.2682 -2.2640 -2.2640 -2.2640 -2.2640 2.5278 2.5278 2.5278 2.5278 2.5888 2.5888 2.5888 2.5888 3.8940 3.8940 3.8940 3.8940 3.9517 3.9517 3.9517 3.9517 4.7080 4.7080 4.7080 4.7080 4.7291 4.7291 4.7291 4.7291 5.0202 5.0202 5.0202 5.0202 5.0485 5.0485 5.0485 5.0485 5.2269 5.2269 5.2269 5.2269 5.2515 5.2515 5.2515 5.2515 5.4364 5.4364 5.4364 5.4364 5.4480 5.4480 5.4480 5.4480 5.6164 5.6164 5.6164 5.6164 5.6269 5.6269 5.6269 5.6269 6.2475 6.2475 6.2475 6.2475 6.2623 6.2623 6.2623 6.2623 7.4222 7.4222 7.4222 7.4222 7.5543 7.5543 7.5543 7.5543 7.7962 7.7962 7.7962 7.7962 7.8581 7.8581 7.8581 7.8581 9.5623 9.5623 9.5623 9.5623 9.6941 9.6941 9.6941 9.6941 11.5835 11.5835 11.5835 11.6015 11.6040 11.6040 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 ( 10231 PWs) bands (ev): -4.8789 -4.8789 -3.9578 -3.9578 -3.9292 -3.9292 -3.9258 -3.9258 -2.4517 -2.4517 -2.4494 -2.4494 -2.2096 -2.2096 -2.0510 -2.0510 2.5696 2.5696 2.6577 2.6577 2.6792 2.6792 3.1857 3.1857 3.5162 3.5162 3.6303 3.6303 3.7389 3.7389 4.1793 4.1793 4.3088 4.3088 4.5067 4.5067 4.5211 4.5211 4.8062 4.8062 4.8529 4.8529 4.8951 4.8951 5.0696 5.0696 5.0782 5.0782 5.1830 5.1830 5.2667 5.2667 5.3566 5.3566 5.3803 5.3803 5.3902 5.3902 5.4392 5.4392 5.4646 5.4646 5.5120 5.5120 5.5523 5.5523 5.5610 5.5610 5.6470 5.6470 5.7218 5.7218 5.7267 5.7267 6.0052 6.0052 6.2505 6.2505 6.2983 6.2983 6.7095 6.7095 7.3955 7.3955 7.4372 7.4372 7.7342 7.7342 7.8534 7.8534 7.8716 7.8716 8.5383 8.5383 8.7033 8.7033 9.0842 9.0842 9.4391 9.4391 9.9290 9.9290 10.2171 10.2171 11.0044 11.0044 12.0150 12.0150 12.1608 12.1609 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 ( 10238 PWs) bands (ev): -4.4607 -4.4607 -4.4596 -4.4596 -3.8770 -3.8770 -3.8749 -3.8749 -2.4614 -2.4614 -2.4588 -2.4588 -2.2305 -2.2305 -2.2276 -2.2276 2.5585 2.5585 2.5770 2.5770 2.8839 2.8839 2.9736 2.9736 3.4735 3.4735 3.5187 3.5187 4.2644 4.2644 4.3435 4.3435 4.4880 4.4880 4.5232 4.5232 4.7363 4.7363 4.7494 4.7494 4.8467 4.8467 4.9264 4.9264 5.0917 5.0917 5.1036 5.1036 5.2521 5.2521 5.2988 5.2988 5.3581 5.3581 5.3719 5.3719 5.4205 5.4205 5.4299 5.4299 5.4834 5.4834 5.5062 5.5062 5.6110 5.6110 5.6141 5.6141 5.6939 5.6939 5.6986 5.6986 5.8850 5.8850 5.8952 5.8952 6.2192 6.2192 6.2441 6.2441 6.9903 6.9903 7.0312 7.0312 7.5279 7.5279 7.5477 7.5477 7.7933 7.7933 7.7964 7.7964 8.3846 8.3846 8.4429 8.4429 9.4337 9.4337 9.5193 9.5193 9.7205 9.7205 9.8503 9.8503 11.3899 11.3899 11.4198 11.4198 11.7531 11.7531 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 = 0.2500-0.5000-0.5000 ( 10224 PWs) bands (ev): -4.1502 -4.1502 -4.1501 -4.1501 -4.1495 -4.1495 -4.1464 -4.1464 -2.4313 -2.4313 -2.4306 -2.4306 -2.4298 -2.4298 -2.4248 -2.4248 2.7045 2.7045 2.7700 2.7700 2.7924 2.7924 2.8022 2.8022 3.9377 3.9377 4.0027 4.0027 4.0132 4.0132 4.0466 4.0466 4.6622 4.6622 4.6838 4.6838 4.6853 4.6853 4.6924 4.6924 5.1210 5.1210 5.1424 5.1424 5.1606 5.1606 5.1935 5.1935 5.2654 5.2654 5.2934 5.2934 5.2968 5.2968 5.3166 5.3166 5.4024 5.4024 5.4220 5.4220 5.4345 5.4345 5.4348 5.4348 5.5664 5.5664 5.6078 5.6078 5.6334 5.6334 5.6430 5.6430 6.2069 6.2069 6.2435 6.2435 6.2694 6.2694 6.2738 6.2738 6.8849 6.8849 6.8892 6.8892 6.9093 6.9093 7.0041 7.0041 8.0009 8.0009 8.0581 8.0581 8.1178 8.1178 8.2845 8.2845 9.4626 9.4626 9.5563 9.5563 9.5763 9.5763 9.6079 9.6079 11.3713 11.3713 11.5052 11.5069 11.5080 11.5118 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 0.9998 0.9998 0.0237 0.0237 0.0000 0.0000 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 ( 10144 PWs) bands (ev): -4.0701 -4.0701 -4.0701 -4.0701 -4.0701 -4.0701 -4.0653 -4.0653 -2.5986 -2.5986 -2.5986 -2.5986 -2.5986 -2.5986 -2.5921 -2.5921 2.8987 2.8987 3.0170 3.0170 3.0170 3.0170 3.0170 3.0170 4.0192 4.0192 4.1487 4.1487 4.1487 4.1487 4.1487 4.1487 4.4425 4.4425 4.4425 4.4425 4.4425 4.4425 4.4867 4.4867 5.2332 5.2332 5.2332 5.2332 5.2332 5.2332 5.2749 5.2749 5.3658 5.3658 5.3658 5.3658 5.3658 5.3658 5.3783 5.3783 5.4707 5.4707 5.5073 5.5073 5.5073 5.5073 5.5073 5.5073 5.8509 5.8509 5.8509 5.8509 5.8509 5.8509 6.1508 6.1508 6.1508 6.1508 6.1508 6.1508 6.1904 6.1904 6.2137 6.2137 6.3431 6.3431 6.5536 6.5536 6.5536 6.5536 6.5536 6.5536 7.9197 7.9197 7.9197 7.9197 7.9197 7.9197 8.1672 8.1672 9.2069 9.2069 9.2464 9.2464 9.2464 9.2464 9.2464 9.2464 11.6788 11.6788 12.0565 12.0565 12.0565 12.0565 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 0.9926 0.9926 0.0000 0.0000 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 ( 10234 PWs) bands (ev): -4.5869 -4.5869 -4.5859 -4.5859 -3.8026 -3.8026 -3.8003 -3.8003 -2.3789 -2.3789 -2.3755 -2.3755 -2.1204 -2.1204 -2.1171 -2.1171 2.3088 2.3088 2.3177 2.3177 2.9612 2.9612 3.1543 3.1543 3.4740 3.4740 3.5213 3.5213 3.9056 3.9056 4.1239 4.1239 4.5713 4.5713 4.6035 4.6035 4.6885 4.6885 4.7078 4.7078 4.8253 4.8253 4.8411 4.8411 4.9300 4.9300 4.9627 4.9627 5.1736 5.1736 5.1986 5.1986 5.3627 5.3627 5.3867 5.3867 5.4365 5.4365 5.4380 5.4380 5.5168 5.5168 5.5168 5.5168 5.6252 5.6252 5.6376 5.6376 5.7106 5.7106 5.7594 5.7594 5.9065 5.9065 5.9147 5.9147 6.2026 6.2026 6.2313 6.2313 7.0159 7.0159 7.1259 7.1259 7.4490 7.4490 7.5022 7.5022 7.9445 7.9445 8.1207 8.1207 8.5917 8.5917 8.7271 8.7271 9.3953 9.3953 9.5139 9.5139 9.6156 9.6156 9.8202 9.8202 11.4988 11.4989 11.6049 11.6049 11.9672 11.9672 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.2339 ev ! total energy = -719.32131300 Ry Harris-Foulkes estimate = -719.32131300 Ry estimated scf accuracy < 7.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -229.90339816 Ry hartree contribution = 201.63469916 Ry xc contribution = -311.26331008 Ry ewald contribution = -379.78918339 Ry smearing contrib. (-TS) = -0.00012053 Ry convergence has been achieved in 7 iterations Writing output data file CuTe2.save init_run : 2.09s CPU 2.17s WALL ( 1 calls) electrons : 48.95s CPU 49.44s WALL ( 1 calls) Called by init_run: wfcinit : 1.78s CPU 1.79s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 41.77s CPU 42.16s WALL ( 8 calls) sum_band : 6.10s CPU 6.16s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 8 calls) v_h : 0.01s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.03s WALL ( 8 calls) newd : 1.11s CPU 1.14s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.09s WALL ( 187 calls) cegterg : 40.18s CPU 40.54s WALL ( 88 calls) Called by sum_band: sum_band:bec : 1.22s CPU 1.24s WALL ( 88 calls) addusdens : 0.33s CPU 0.34s WALL ( 8 calls) Called by *egterg: h_psi : 25.90s CPU 26.16s WALL ( 374 calls) s_psi : 3.26s CPU 3.33s WALL ( 374 calls) g_psi : 0.03s CPU 0.03s WALL ( 275 calls) cdiaghg : 8.79s CPU 8.82s WALL ( 352 calls) cegterg:over : 1.68s CPU 1.67s WALL ( 275 calls) cegterg:upda : 1.02s CPU 1.00s WALL ( 275 calls) cegterg:last : 0.36s CPU 0.37s WALL ( 88 calls) cdiaghg:chol : 0.46s CPU 0.42s WALL ( 352 calls) cdiaghg:inve : 0.26s CPU 0.30s WALL ( 352 calls) cdiaghg:para : 0.64s CPU 0.62s WALL ( 704 calls) Called by h_psi: h_psi:vloc : 20.36s CPU 20.61s WALL ( 374 calls) h_psi:vnl : 5.52s CPU 5.50s WALL ( 374 calls) add_vuspsi : 3.10s CPU 3.01s WALL ( 374 calls) General routines calbec : 3.22s CPU 3.31s WALL ( 462 calls) fft : 0.11s CPU 0.09s WALL ( 242 calls) ffts : 0.01s CPU 0.02s WALL ( 64 calls) fftw : 23.09s CPU 23.48s WALL ( 136352 calls) interpolate : 0.05s CPU 0.04s WALL ( 64 calls) Parallel routines fft_scatter : 15.88s CPU 16.13s WALL ( 136658 calls) PWSCF : 55.48s CPU 59.56s WALL This run was terminated on: 16:50:32 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=