Program PWSCF v.5.1.1 starts on 30Jul2015 at 17:29: 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Ir.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 11 7 2 367 171 30 Max 12 8 3 374 187 35 Sum 559 349 109 17813 8629 1521 bravais-lattice index = 14 lattice parameter (alat) = 5.0059 a.u. unit-cell volume = 180.3133 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.005884 celldm(2)= 1.000000 celldm(3)= 1.659796 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.659796 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.602484 ) PseudoPot. # 1 for Li read from file: /home/autes/Pseudo/Li.rel-pbe-sl-rrkjus_psl.1.0.0.UPF MD5 check sum: 42a5b1a926f6369f3011008fc0e1d799 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ir read from file: /home/autes/Pseudo/Ir.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6b565eb6e2516fc30fbc5a2cc5b4266f Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Li 3.00 6.94100 Li( 1.00) Ir 9.00 192.21700 Ir( 1.00) 12 Sym. Ops. (no inversion) found 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 64 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013774 k( 2) = ( 0.0000000 0.0000000 0.1004139), wk = 0.0027548 k( 3) = ( 0.0000000 0.0000000 0.2008279), wk = 0.0027548 k( 4) = ( 0.0000000 0.0000000 -0.3012418), wk = 0.0013774 k( 5) = ( 0.0000000 0.1049728 -0.0000000), wk = 0.0082645 k( 6) = ( 0.0000000 0.1049728 0.1004139), wk = 0.0165289 k( 7) = ( 0.0000000 0.1049728 0.2008279), wk = 0.0165289 k( 8) = ( 0.0000000 0.1049728 -0.3012418), wk = 0.0082645 k( 9) = ( 0.0000000 0.2099456 -0.0000000), wk = 0.0082645 k( 10) = ( 0.0000000 0.2099456 0.1004139), wk = 0.0165289 k( 11) = ( 0.0000000 0.2099456 0.2008279), wk = 0.0165289 k( 12) = ( 0.0000000 0.2099456 -0.3012418), wk = 0.0082645 k( 13) = ( 0.0000000 0.3149183 -0.0000000), wk = 0.0082645 k( 14) = ( 0.0000000 0.3149183 0.1004139), wk = 0.0165289 k( 15) = ( 0.0000000 0.3149183 0.2008279), wk = 0.0165289 k( 16) = ( 0.0000000 0.3149183 -0.3012418), wk = 0.0082645 k( 17) = ( 0.0000000 0.4198911 -0.0000000), wk = 0.0082645 k( 18) = ( 0.0000000 0.4198911 0.1004139), wk = 0.0165289 k( 19) = ( 0.0000000 0.4198911 0.2008279), wk = 0.0165289 k( 20) = ( 0.0000000 0.4198911 -0.3012418), wk = 0.0082645 k( 21) = ( 0.0000000 0.5248639 -0.0000000), wk = 0.0082645 k( 22) = ( 0.0000000 0.5248639 0.1004139), wk = 0.0165289 k( 23) = ( 0.0000000 0.5248639 0.2008279), wk = 0.0165289 k( 24) = ( 0.0000000 0.5248639 -0.3012418), wk = 0.0082645 k( 25) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0082645 k( 26) = ( 0.0909091 0.1574592 0.1004139), wk = 0.0165289 k( 27) = ( 0.0909091 0.1574592 0.2008279), wk = 0.0165289 k( 28) = ( 0.0909091 0.1574592 -0.3012418), wk = 0.0082645 k( 29) = ( 0.0909091 0.2624319 -0.0000000), wk = 0.0165289 k( 30) = ( 0.0909091 0.2624319 0.1004139), wk = 0.0330579 k( 31) = ( 0.0909091 0.2624319 0.2008279), wk = 0.0330579 k( 32) = ( 0.0909091 0.2624319 -0.3012418), wk = 0.0165289 k( 33) = ( 0.0909091 0.3674047 -0.0000000), wk = 0.0165289 k( 34) = ( 0.0909091 0.3674047 0.1004139), wk = 0.0330579 k( 35) = ( 0.0909091 0.3674047 0.2008279), wk = 0.0330579 k( 36) = ( 0.0909091 0.3674047 -0.3012418), wk = 0.0165289 k( 37) = ( 0.0909091 0.4723775 -0.0000000), wk = 0.0165289 k( 38) = ( 0.0909091 0.4723775 0.1004139), wk = 0.0330579 k( 39) = ( 0.0909091 0.4723775 0.2008279), wk = 0.0330579 k( 40) = ( 0.0909091 0.4723775 -0.3012418), wk = 0.0165289 k( 41) = ( 0.0909091 0.5773503 -0.0000000), wk = 0.0082645 k( 42) = ( 0.0909091 0.5773503 0.1004139), wk = 0.0165289 k( 43) = ( 0.0909091 0.5773503 0.2008279), wk = 0.0165289 k( 44) = ( 0.0909091 0.5773503 -0.3012418), wk = 0.0082645 k( 45) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0082645 k( 46) = ( 0.1818182 0.3149183 0.1004139), wk = 0.0165289 k( 47) = ( 0.1818182 0.3149183 0.2008279), wk = 0.0165289 k( 48) = ( 0.1818182 0.3149183 -0.3012418), wk = 0.0082645 k( 49) = ( 0.1818182 0.4198911 -0.0000000), wk = 0.0165289 k( 50) = ( 0.1818182 0.4198911 0.1004139), wk = 0.0330579 k( 51) = ( 0.1818182 0.4198911 0.2008279), wk = 0.0330579 k( 52) = ( 0.1818182 0.4198911 -0.3012418), wk = 0.0165289 k( 53) = ( 0.1818182 0.5248639 -0.0000000), wk = 0.0165289 k( 54) = ( 0.1818182 0.5248639 0.1004139), wk = 0.0330579 k( 55) = ( 0.1818182 0.5248639 0.2008279), wk = 0.0330579 k( 56) = ( 0.1818182 0.5248639 -0.3012418), wk = 0.0165289 k( 57) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0082645 k( 58) = ( 0.2727273 0.4723775 0.1004139), wk = 0.0165289 k( 59) = ( 0.2727273 0.4723775 0.2008279), wk = 0.0165289 k( 60) = ( 0.2727273 0.4723775 -0.3012418), wk = 0.0082645 k( 61) = ( 0.2727273 0.5773503 -0.0000000), wk = 0.0082645 k( 62) = ( 0.2727273 0.5773503 0.1004139), wk = 0.0165289 k( 63) = ( 0.2727273 0.5773503 0.2008279), wk = 0.0165289 k( 64) = ( 0.2727273 0.5773503 -0.3012418), wk = 0.0082645 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0013774 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0027548 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0027548 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0013774 k( 5) = ( 0.0000000 0.0909091 0.0000000), wk = 0.0082645 k( 6) = ( 0.0000000 0.0909091 0.1666667), wk = 0.0165289 k( 7) = ( 0.0000000 0.0909091 0.3333333), wk = 0.0165289 k( 8) = ( 0.0000000 0.0909091 -0.5000000), wk = 0.0082645 k( 9) = ( 0.0000000 0.1818182 0.0000000), wk = 0.0082645 k( 10) = ( 0.0000000 0.1818182 0.1666667), wk = 0.0165289 k( 11) = ( 0.0000000 0.1818182 0.3333333), wk = 0.0165289 k( 12) = ( 0.0000000 0.1818182 -0.5000000), wk = 0.0082645 k( 13) = ( 0.0000000 0.2727273 0.0000000), wk = 0.0082645 k( 14) = ( 0.0000000 0.2727273 0.1666667), wk = 0.0165289 k( 15) = ( 0.0000000 0.2727273 0.3333333), wk = 0.0165289 k( 16) = ( 0.0000000 0.2727273 -0.5000000), wk = 0.0082645 k( 17) = ( 0.0000000 0.3636364 0.0000000), wk = 0.0082645 k( 18) = ( 0.0000000 0.3636364 0.1666667), wk = 0.0165289 k( 19) = ( 0.0000000 0.3636364 0.3333333), wk = 0.0165289 k( 20) = ( 0.0000000 0.3636364 -0.5000000), wk = 0.0082645 k( 21) = ( 0.0000000 0.4545455 -0.0000000), wk = 0.0082645 k( 22) = ( 0.0000000 0.4545455 0.1666667), wk = 0.0165289 k( 23) = ( 0.0000000 0.4545455 0.3333333), wk = 0.0165289 k( 24) = ( 0.0000000 0.4545455 -0.5000000), wk = 0.0082645 k( 25) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0082645 k( 26) = ( 0.0909091 0.0909091 0.1666667), wk = 0.0165289 k( 27) = ( 0.0909091 0.0909091 0.3333333), wk = 0.0165289 k( 28) = ( 0.0909091 0.0909091 -0.5000000), wk = 0.0082645 k( 29) = ( 0.0909091 0.1818182 -0.0000000), wk = 0.0165289 k( 30) = ( 0.0909091 0.1818182 0.1666667), wk = 0.0330579 k( 31) = ( 0.0909091 0.1818182 0.3333333), wk = 0.0330579 k( 32) = ( 0.0909091 0.1818182 -0.5000000), wk = 0.0165289 k( 33) = ( 0.0909091 0.2727273 0.0000000), wk = 0.0165289 k( 34) = ( 0.0909091 0.2727273 0.1666667), wk = 0.0330579 k( 35) = ( 0.0909091 0.2727273 0.3333333), wk = 0.0330579 k( 36) = ( 0.0909091 0.2727273 -0.5000000), wk = 0.0165289 k( 37) = ( 0.0909091 0.3636364 0.0000000), wk = 0.0165289 k( 38) = ( 0.0909091 0.3636364 0.1666667), wk = 0.0330579 k( 39) = ( 0.0909091 0.3636364 0.3333333), wk = 0.0330579 k( 40) = ( 0.0909091 0.3636364 -0.5000000), wk = 0.0165289 k( 41) = ( 0.0909091 0.4545455 0.0000000), wk = 0.0082645 k( 42) = ( 0.0909091 0.4545455 0.1666667), wk = 0.0165289 k( 43) = ( 0.0909091 0.4545455 0.3333333), wk = 0.0165289 k( 44) = ( 0.0909091 0.4545455 -0.5000000), wk = 0.0082645 k( 45) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0082645 k( 46) = ( 0.1818182 0.1818182 0.1666667), wk = 0.0165289 k( 47) = ( 0.1818182 0.1818182 0.3333333), wk = 0.0165289 k( 48) = ( 0.1818182 0.1818182 -0.5000000), wk = 0.0082645 k( 49) = ( 0.1818182 0.2727273 -0.0000000), wk = 0.0165289 k( 50) = ( 0.1818182 0.2727273 0.1666667), wk = 0.0330579 k( 51) = ( 0.1818182 0.2727273 0.3333333), wk = 0.0330579 k( 52) = ( 0.1818182 0.2727273 -0.5000000), wk = 0.0165289 k( 53) = ( 0.1818182 0.3636364 -0.0000000), wk = 0.0165289 k( 54) = ( 0.1818182 0.3636364 0.1666667), wk = 0.0330579 k( 55) = ( 0.1818182 0.3636364 0.3333333), wk = 0.0330579 k( 56) = ( 0.1818182 0.3636364 -0.5000000), wk = 0.0165289 k( 57) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0082645 k( 58) = ( 0.2727273 0.2727273 0.1666667), wk = 0.0165289 k( 59) = ( 0.2727273 0.2727273 0.3333333), wk = 0.0165289 k( 60) = ( 0.2727273 0.2727273 -0.5000000), wk = 0.0082645 k( 61) = ( 0.2727273 0.3636364 0.0000000), wk = 0.0082645 k( 62) = ( 0.2727273 0.3636364 0.1666667), wk = 0.0165289 k( 63) = ( 0.2727273 0.3636364 0.3333333), wk = 0.0165289 k( 64) = ( 0.2727273 0.3636364 -0.5000000), wk = 0.0082645 Dense grid: 17813 G-vectors FFT dimensions: ( 30, 30, 48) Smooth grid: 8629 G-vectors FFT dimensions: ( 24, 24, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 52, 20) NL pseudopotentials 0.02 Mb ( 26, 48) Each V/rho on FFT grid 0.01 Mb ( 900) Each G-vector array 0.00 Mb ( 374) G-vector shells 0.00 Mb ( 193) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.06 Mb ( 52, 80) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 0.03 Mb ( 48, 2, 20) Arrays for rho mixing 0.11 Mb ( 900, 8) Initial potential from superposition of free atoms starting charge 11.99524, renormalised to 12.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 53.3 secs per-process dynamical memory: 23.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.41E-04, avg # of iterations = 3.6 total cpu time spent up to now is 62.2 secs total energy = -69.26625619 Ry Harris-Foulkes estimate = -69.27659555 Ry estimated scf accuracy < 0.03147220 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.62E-04, avg # of iterations = 1.3 total cpu time spent up to now is 64.3 secs total energy = -69.26852786 Ry Harris-Foulkes estimate = -69.26977788 Ry estimated scf accuracy < 0.00572896 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.77E-05, avg # of iterations = 2.4 total cpu time spent up to now is 66.3 secs total energy = -69.26817785 Ry Harris-Foulkes estimate = -69.26879232 Ry estimated scf accuracy < 0.00187240 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-05, avg # of iterations = 4.3 total cpu time spent up to now is 68.9 secs total energy = -69.26849834 Ry Harris-Foulkes estimate = -69.26849883 Ry estimated scf accuracy < 0.00003482 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.90E-07, avg # of iterations = 7.8 total cpu time spent up to now is 73.2 secs total energy = -69.26852999 Ry Harris-Foulkes estimate = -69.26853380 Ry estimated scf accuracy < 0.00002876 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.40E-07, avg # of iterations = 1.0 total cpu time spent up to now is 74.8 secs total energy = -69.26853390 Ry Harris-Foulkes estimate = -69.26853085 Ry estimated scf accuracy < 0.00001227 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 2.4 total cpu time spent up to now is 76.8 secs total energy = -69.26853594 Ry Harris-Foulkes estimate = -69.26853605 Ry estimated scf accuracy < 0.00000245 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.04E-08, avg # of iterations = 1.6 total cpu time spent up to now is 78.5 secs total energy = -69.26853583 Ry Harris-Foulkes estimate = -69.26853606 Ry estimated scf accuracy < 0.00000225 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-08, avg # of iterations = 1.0 total cpu time spent up to now is 80.1 secs total energy = -69.26853461 Ry Harris-Foulkes estimate = -69.26853585 Ry estimated scf accuracy < 0.00000211 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 2.9 total cpu time spent up to now is 82.3 secs total energy = -69.26853489 Ry Harris-Foulkes estimate = -69.26853507 Ry estimated scf accuracy < 0.00000059 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.93E-09, avg # of iterations = 1.5 total cpu time spent up to now is 84.0 secs total energy = -69.26853496 Ry Harris-Foulkes estimate = -69.26853494 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.23E-10, avg # of iterations = 2.8 total cpu time spent up to now is 86.0 secs total energy = -69.26853497 Ry Harris-Foulkes estimate = -69.26853497 Ry estimated scf accuracy < 0.00000008 Ry iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.23E-10, avg # of iterations = 1.0 total cpu time spent up to now is 87.6 secs total energy = -69.26853497 Ry Harris-Foulkes estimate = -69.26853497 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.26E-10, avg # of iterations = 2.9 total cpu time spent up to now is 89.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1099 PWs) bands (ev): -34.4468 -34.4468 2.5584 2.5584 6.4871 6.4871 7.7653 7.7653 8.8054 8.8054 10.7626 10.7626 11.2064 11.2064 11.8414 11.8414 18.0889 18.0889 19.2309 19.2309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1004 ( 1105 PWs) bands (ev): -34.4465 -34.4465 2.5933 2.5933 6.6310 6.6310 7.7667 7.7673 8.8078 8.8078 10.2019 10.2019 11.2285 11.2285 11.8296 11.8313 18.8577 18.8577 19.2357 19.2357 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2008 ( 1075 PWs) bands (ev): -34.4459 -34.4459 2.6631 2.6631 7.0723 7.0723 7.7703 7.7709 8.8126 8.8126 9.1046 9.1046 11.2221 11.2221 11.8079 11.8096 19.2268 19.2268 20.6036 20.6036 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3012 ( 1074 PWs) bands (ev): -34.4456 -34.4456 2.6979 2.6979 7.5944 7.5944 7.7724 7.7724 8.3009 8.3009 8.8150 8.8150 11.2147 11.2147 11.7979 11.7979 19.2276 19.2276 21.8581 21.8581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.0000 ( 1083 PWs) bands (ev): -34.4420 -34.4420 2.9150 2.9150 6.6130 6.6130 7.7313 7.7313 8.8951 8.8951 9.7189 9.7189 11.4183 11.4183 12.6887 12.6887 18.0725 18.0725 19.2310 19.2310 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.1004 ( 1083 PWs) bands (ev): -34.4418 -34.4417 2.9543 2.9545 6.7482 6.7503 7.7315 7.7335 8.8953 8.8980 9.4967 9.5057 11.3755 11.3792 12.2987 12.3091 18.9352 18.9478 19.2379 19.2383 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050 0.2008 ( 1087 PWs) bands (ev): -34.4412 -34.4412 3.0332 3.0334 7.1667 7.1705 7.7326 7.7376 8.8137 8.8514 8.9032 8.9241 11.2598 11.2625 11.8459 11.8560 19.2268 19.2268 20.8314 20.8496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1050-0.3012 ( 1080 PWs) bands (ev): -34.4409 -34.4409 3.0727 3.0727 7.6830 7.6830 7.7455 7.7455 8.1703 8.1703 8.9060 8.9060 11.1886 11.1886 11.7306 11.7306 19.2276 19.2276 22.2362 22.2362 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.0000 ( 1088 PWs) bands (ev): -34.4291 -34.4291 3.8521 3.8521 6.8831 6.8831 7.5424 7.5424 8.5714 8.5714 9.5557 9.5557 11.2364 11.2364 14.1286 14.1286 18.0018 18.0018 19.2306 19.2306 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.1004 ( 1080 PWs) bands (ev): -34.4289 -34.4289 3.9034 3.9036 6.9784 6.9859 7.5338 7.5539 8.4988 8.5526 9.5533 9.5590 11.2156 11.2162 13.2827 13.2982 19.1037 19.1493 19.2493 19.2619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099 0.2008 ( 1084 PWs) bands (ev): -34.4285 -34.4285 4.0061 4.0062 7.2518 7.2585 7.5317 7.5721 8.3423 8.4224 9.5525 9.5594 11.1602 11.1603 12.1086 12.1324 19.2270 19.2270 21.2721 21.3611 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2099-0.3012 ( 1090 PWs) bands (ev): -34.4283 -34.4283 4.0572 4.0572 7.4513 7.4513 7.5842 7.5842 8.2400 8.2400 9.5548 9.5548 11.1015 11.1015 11.6630 11.6630 19.2274 19.2274 22.9605 22.9605 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.0000 ( 1092 PWs) bands (ev): -34.4122 -34.4122 4.7446 4.7446 6.9973 6.9973 7.4734 7.4734 8.3484 8.3484 10.5962 10.5962 11.1431 11.1431 15.6110 15.6110 17.7623 17.7623 19.2293 19.2293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.1004 ( 1075 PWs) bands (ev): -34.4122 -34.4121 4.7842 4.7902 7.0055 7.0351 7.5324 7.5455 8.3628 8.4319 10.5905 10.5916 11.1248 11.1346 14.2126 14.2574 19.1615 19.2100 19.2569 19.3393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149 0.2008 ( 1078 PWs) bands (ev): -34.4119 -34.4119 4.8658 4.8720 7.0295 7.0574 7.7011 7.7013 8.5402 8.6411 10.5845 10.5848 11.0883 11.1063 12.5390 12.5968 19.2270 19.2270 21.1319 21.3209 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3149-0.3012 ( 1092 PWs) bands (ev): -34.4118 -34.4118 4.9078 4.9078 7.0468 7.0468 7.7820 7.7820 8.7922 8.7922 10.5914 10.5914 11.0626 11.0626 11.8198 11.8198 19.2272 19.2272 22.3081 22.3081 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.0000 ( 1072 PWs) bands (ev): -34.3967 -34.3967 4.7995 4.7995 6.7763 6.7763 7.7169 7.7169 9.7905 9.7905 10.6583 10.6583 12.2620 12.2620 16.9348 16.9348 17.1584 17.1584 19.2268 19.2268 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.1004 ( 1073 PWs) bands (ev): -34.3967 -34.3967 4.8091 4.8200 6.6868 6.7315 7.9373 8.0432 9.7750 9.8233 10.6360 10.6419 12.2555 12.2680 14.8413 15.0252 18.7737 18.8646 19.2295 19.2297 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199 0.2008 ( 1078 PWs) bands (ev): -34.3967 -34.3966 4.8389 4.8497 6.5945 6.6240 8.5963 8.6960 9.7687 9.8638 10.6069 10.6175 12.2318 12.2696 12.9715 13.1414 19.2254 19.2257 19.9096 20.0275 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4199-0.3012 ( 1068 PWs) bands (ev): -34.3966 -34.3966 4.8592 4.8592 6.5680 6.5680 9.1215 9.1215 9.8170 9.8170 10.6283 10.6283 12.0431 12.0431 12.3334 12.3334 19.2266 19.2266 20.6902 20.6902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5249-0.0000 ( 1066 PWs) bands (ev): -34.3874 -34.3874 4.6140 4.6140 6.4420 6.4420 8.2481 8.2481 10.5257 10.5257 11.3905 11.3905 13.2323 13.2323 16.2605 16.2605 17.9466 17.9466 19.2249 19.2249 occupation numbers 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 k = 0.0000 0.5249 0.1004 ( 1080 PWs) bands (ev): -34.3875 -34.3875 4.6164 4.6273 6.3858 6.4206 8.4386 8.5664 10.5058 10.5091 11.3800 11.4991 13.2240 13.2373 14.9196 15.4102 18.4004 18.4511 19.2270 19.2285 occupation numbers 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 k = 0.0000 0.5249 0.2008 ( 1075 PWs) bands (ev): -34.3876 -34.3875 4.6334 4.6442 6.3170 6.3442 9.0632 9.2086 10.4940 10.5024 11.4218 11.7102 13.0553 13.2389 13.3421 13.7451 18.8181 18.9420 19.2344 19.2378 occupation numbers 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 k = 0.0000 0.5249-0.3012 ( 1076 PWs) bands (ev): -34.3876 -34.3876 4.6480 4.6480 6.2957 6.2957 9.5656 9.5656 10.5601 10.5601 11.6365 11.6365 12.5233 12.5233 13.2506 13.2506 19.1014 19.1014 19.2579 19.2579 occupation numbers 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 k = 0.0909 0.1575-0.0000 ( 1077 PWs) bands (ev): -34.4332 -34.4332 3.5795 3.5799 6.8429 6.8518 7.4895 7.4987 8.8386 8.8431 9.3808 9.3889 11.2445 11.2605 13.7532 13.7657 18.0323 18.0376 19.2308 19.2309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.1004 ( 1079 PWs) bands (ev): -34.4330 -34.4329 3.6280 3.6288 6.9560 6.9688 7.4884 7.5006 8.7446 8.7704 9.3729 9.3866 11.2220 11.2383 13.0385 13.0547 19.0653 19.1033 19.2449 19.2502 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575 0.2008 ( 1092 PWs) bands (ev): -34.4325 -34.4325 3.7255 3.7262 7.2928 7.3167 7.4895 7.5096 8.4547 8.4914 9.3638 9.3757 11.1388 11.1937 12.0206 12.0805 19.2269 19.2269 21.1787 21.2403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.1575-0.3012 ( 1092 PWs) bands (ev): -34.4322 -34.4322 3.7744 3.7746 7.4819 7.4850 7.6892 7.7226 8.0995 8.1290 9.3633 9.3660 11.0556 11.1546 11.6341 11.7344 19.2274 19.2274 22.8127 22.8416 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 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.0000 ( 1081 PWs) bands (ev): -34.4183 -34.4183 4.6558 4.6570 6.9580 6.9785 7.4073 7.4082 8.0195 8.0434 10.4477 10.4557 10.9564 10.9818 15.1746 15.1922 17.9215 17.9360 19.2302 19.2303 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 0.7006 0.2660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.1004 ( 1078 PWs) bands (ev): -34.4182 -34.4181 4.7155 4.7185 6.9907 7.0198 7.3757 7.4178 8.0715 8.1289 10.4466 10.4553 10.9306 10.9687 13.9935 14.0158 19.1932 19.2128 19.2951 19.3862 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 0.9396 0.4863 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624 0.2008 ( 1085 PWs) bands (ev): -34.4179 -34.4178 4.8356 4.8389 7.0753 7.1142 7.3285 7.3819 8.2914 8.3506 10.4430 10.4497 10.8620 10.9409 12.4596 12.5336 19.2270 19.2270 21.4053 21.5689 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 0.9996 0.8796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.2624-0.3012 ( 1088 PWs) bands (ev): -34.4177 -34.4177 4.8959 4.8969 7.1564 7.1569 7.2943 7.3355 8.4883 8.5177 10.4331 10.4450 10.7943 10.9240 11.7927 11.9091 19.2273 19.2273 22.9401 22.9734 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 0.9621 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.0000 ( 1065 PWs) bands (ev): -34.4021 -34.4021 5.2065 5.2078 7.0329 7.0378 7.3685 7.4006 8.4885 8.5277 10.5323 10.5365 12.0434 12.0694 16.6630 16.6762 17.5904 17.5940 19.2284 19.2285 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.1004 ( 1077 PWs) bands (ev): -34.4020 -34.4020 5.2292 5.2418 6.9318 6.9646 7.5680 7.6326 8.5272 8.5821 10.4928 10.5324 12.0380 12.0808 14.8374 14.9328 19.0946 19.1998 19.2385 19.2819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674 0.2008 ( 1070 PWs) bands (ev): -34.4019 -34.4019 5.2827 5.2955 6.8388 6.8602 7.9308 7.9745 8.7377 8.8188 10.4351 10.5129 11.9947 12.0749 13.0117 13.1441 19.2267 19.2267 20.4441 20.5862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.3674-0.3012 ( 1076 PWs) bands (ev): -34.4019 -34.4019 5.3142 5.3146 6.8045 6.8196 8.0625 8.0994 9.0288 9.0745 10.4447 10.4794 11.8476 11.8846 12.3575 12.4311 19.2271 19.2271 21.2465 21.2738 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.0000 ( 1077 PWs) bands (ev): -34.3897 -34.3896 5.0208 5.0222 6.6485 6.6594 8.0801 8.0941 9.8116 9.8808 10.3541 10.4115 13.3708 13.4675 16.7116 16.8089 17.9765 18.0072 19.2242 19.2248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.1004 ( 1073 PWs) bands (ev): -34.3897 -34.3897 5.0244 5.0382 6.5913 6.6225 8.2832 8.4025 9.7861 9.9193 10.3184 10.4211 13.3499 13.4925 15.2663 15.6414 18.4864 18.5338 19.2284 19.2292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724 0.2008 ( 1068 PWs) bands (ev): -34.3898 -34.3897 5.0453 5.0591 6.5103 6.5342 8.9007 9.0441 9.7920 9.9582 10.3089 10.4121 13.0588 13.2331 13.8206 14.1621 19.0796 19.1543 19.2393 19.2506 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.4724-0.3012 ( 1066 PWs) bands (ev): -34.3898 -34.3898 5.0624 5.0644 6.4751 6.4898 9.3817 9.3894 9.8981 9.9418 10.3736 10.4109 12.4644 12.4720 13.7787 13.7893 19.2233 19.2236 19.6916 19.7441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774-0.0000 ( 1092 PWs) bands (ev): -34.3851 -34.3850 4.9014 4.9027 6.4988 6.5097 8.3808 8.3911 10.0832 10.1584 10.8356 10.9318 13.8286 14.0509 16.1172 16.3801 18.4814 18.5298 19.2244 19.2248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9346 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774 0.1004 ( 1076 PWs) bands (ev): -34.3851 -34.3851 4.9022 4.9157 6.4549 6.4839 8.5590 8.6874 10.0536 10.1403 10.8857 10.9705 13.7818 14.0684 15.2299 15.8561 18.5132 18.6641 19.2245 19.2301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.4528 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774 0.2008 ( 1071 PWs) bands (ev): -34.3852 -34.3852 4.9180 4.9315 6.3875 6.4114 9.1192 9.2627 10.0781 10.1332 11.0152 11.0292 13.3018 13.4276 14.5386 14.9630 18.5428 18.6562 19.2326 19.2358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0302 0.0110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0909 0.5774-0.3012 ( 1086 PWs) bands (ev): -34.3852 -34.3852 4.9324 4.9350 6.3569 6.3711 9.4907 9.5360 10.2162 10.2219 11.0672 11.1313 12.6662 12.6755 14.6526 14.6829 18.5413 18.5833 19.2292 19.2315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.0000 ( 1075 PWs) bands (ev): -34.4041 -34.4041 5.8622 5.8653 6.6911 6.7197 7.2555 7.2982 7.8807 7.9446 10.3417 10.3614 12.0845 12.1068 16.6371 16.6585 17.8524 17.8781 19.2294 19.2297 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.1004 ( 1076 PWs) bands (ev): -34.4040 -34.4040 5.9367 5.9446 6.6823 6.7200 7.1745 7.2333 8.0719 8.1359 10.3026 10.3556 12.0898 12.1141 14.9325 14.9505 19.2080 19.2201 19.3229 19.4904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149 0.2008 ( 1075 PWs) bands (ev): -34.4039 -34.4039 6.0811 6.1037 6.6825 6.7338 7.0403 7.1024 8.5375 8.6093 10.2355 10.3414 12.0568 12.0952 13.1244 13.2056 19.2268 19.2268 20.6640 20.8234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.3149-0.3012 ( 1074 PWs) bands (ev): -34.4038 -34.4038 6.1477 6.1840 6.6998 6.7592 6.9761 7.0128 8.8868 8.9408 10.2465 10.2963 11.9012 11.9227 12.4711 12.5483 19.2272 19.2272 21.4576 21.5076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.0000 ( 1071 PWs) bands (ev): -34.3910 -34.3910 6.0599 6.0609 6.9378 6.9674 7.5854 7.6379 8.3893 8.4632 9.8149 9.8298 13.6380 13.7120 17.5371 17.5491 18.2133 18.2806 19.0006 19.0270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.1004 ( 1079 PWs) bands (ev): -34.3911 -34.3910 6.0571 6.0888 6.8815 6.9120 7.7094 7.7763 8.4928 8.5885 9.7687 9.8403 13.6461 13.7290 15.8405 15.9956 18.3524 18.4798 19.2290 19.2294 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199 0.2008 ( 1069 PWs) bands (ev): -34.3911 -34.3910 6.0825 6.1160 6.7838 6.8228 7.8851 7.9516 8.8496 9.0258 9.7222 9.8948 13.3257 13.4110 14.3483 14.4790 19.0194 19.1412 19.2322 19.2402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.4199-0.3012 ( 1070 PWs) bands (ev): -34.3911 -34.3910 6.1095 6.1175 6.7399 6.7787 7.9461 7.9964 9.1431 9.2750 9.8923 9.9269 12.7022 12.7398 14.1918 14.2124 19.2258 19.2260 19.6055 19.6895 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249-0.0000 ( 1082 PWs) bands (ev): -34.3833 -34.3832 5.8118 5.8137 6.8126 6.8433 8.4072 8.4478 9.0903 9.2150 9.6012 9.6650 14.3553 14.5665 16.4236 16.6939 18.6642 19.1251 19.2277 19.2323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249 0.1004 ( 1079 PWs) bands (ev): -34.3833 -34.3832 5.8044 5.8319 6.7865 6.8023 8.5322 8.6752 9.1047 9.2735 9.5661 9.7100 14.3686 14.5805 16.0037 16.4045 18.2298 18.3950 19.2253 19.2286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249 0.2008 ( 1069 PWs) bands (ev): -34.3834 -34.3834 5.8195 5.8476 6.7055 6.7318 8.7778 8.9183 9.3702 9.4389 9.7048 9.8066 13.8457 13.9033 15.7295 15.9829 18.1188 18.1865 19.1907 19.2193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1818 0.5249-0.3012 ( 1064 PWs) bands (ev): -34.3835 -34.3834 5.8435 5.8444 6.6563 6.6963 8.8810 8.9188 9.4695 9.5282 10.0041 10.0654 13.2167 13.2395 15.8897 15.9405 18.3559 18.4791 18.8338 18.8521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724-0.0000 ( 1074 PWs) bands (ev): -34.3826 -34.3825 6.7625 6.7837 7.0784 7.1660 7.8841 7.9322 8.4188 8.5314 9.1662 9.1666 14.5473 14.6906 16.6803 16.7831 18.4473 18.7273 19.2273 19.2277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724 0.1004 ( 1079 PWs) bands (ev): -34.3827 -34.3826 6.7179 6.8170 7.0316 7.1614 7.8952 7.9893 8.4783 8.6926 9.1702 9.2861 14.6317 14.7324 16.5631 16.6179 17.6862 17.7873 19.2264 19.2274 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724 0.2008 ( 1070 PWs) bands (ev): -34.3827 -34.3827 6.7019 6.8162 6.9609 7.1054 7.9370 8.0482 8.5840 8.8285 9.5412 9.6892 14.1253 14.1767 16.2171 16.2598 17.5778 17.7315 19.2220 19.2250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.4724-0.3012 ( 1066 PWs) bands (ev): -34.3828 -34.3828 6.7333 6.7663 6.9567 7.0494 7.9820 8.0409 8.6433 8.8001 9.9709 10.0106 13.4920 13.5187 16.2170 16.2713 18.0159 18.1506 19.1998 19.2061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774-0.0000 ( 1078 PWs) bands (ev): -34.3795 -34.3794 6.9046 6.9152 7.2358 7.3398 8.1014 8.1148 8.4809 8.6247 8.9655 9.0122 14.7416 14.9244 15.8689 15.9435 18.8394 19.1875 19.2268 19.2272 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774 0.1004 ( 1078 PWs) bands (ev): -34.3795 -34.3794 6.8594 6.9541 7.2283 7.3093 8.0271 8.1732 8.4603 8.6527 9.1630 9.1987 14.9603 15.0920 15.7816 15.8664 18.6474 18.9869 19.2043 19.2220 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774 0.2008 ( 1069 PWs) bands (ev): -34.3797 -34.3796 6.8513 6.9642 7.1419 7.2700 8.0086 8.1457 8.4771 8.6485 9.6971 9.7378 14.5047 14.5402 16.4077 16.4994 18.0297 18.1101 18.5182 18.6930 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2727 0.5774-0.3012 ( 1064 PWs) bands (ev): -34.3797 -34.3797 6.8894 6.9268 7.0960 7.2373 8.0517 8.0850 8.5202 8.6142 10.0843 10.1167 13.9387 13.9469 17.2471 17.3872 17.6973 17.8159 18.0150 18.1189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.9680 ev ! total energy = -69.26853497 Ry Harris-Foulkes estimate = -69.26853497 Ry estimated scf accuracy < 1.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -0.58514768 Ry hartree contribution = 9.04766129 Ry xc contribution = -27.08348912 Ry ewald contribution = -50.64747719 Ry smearing contrib. (-TS) = -0.00008227 Ry convergence has been achieved in 14 iterations Writing output data file LiIr.save init_run : 9.80s CPU 29.62s WALL ( 1 calls) electrons : 33.11s CPU 36.86s WALL ( 1 calls) Called by init_run: wfcinit : 1.50s CPU 4.12s WALL ( 1 calls) potinit : 0.49s CPU 2.57s WALL ( 1 calls) Called by electrons: c_bands : 27.41s CPU 28.07s WALL ( 15 calls) sum_band : 4.27s CPU 4.95s WALL ( 15 calls) v_of_rho : 0.23s CPU 1.32s WALL ( 15 calls) v_h : 0.02s CPU 0.04s WALL ( 15 calls) v_xc : 0.21s CPU 0.72s WALL ( 15 calls) newd : 0.74s CPU 1.11s WALL ( 15 calls) mix_rho : 0.39s CPU 1.46s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.10s WALL ( 1984 calls) cegterg : 26.00s CPU 26.06s WALL ( 960 calls) Called by sum_band: sum_band:bec : 0.15s CPU 0.47s WALL ( 960 calls) addusdens : 0.19s CPU 0.19s WALL ( 15 calls) Called by *egterg: h_psi : 15.29s CPU 16.56s WALL ( 3600 calls) s_psi : 0.70s CPU 1.16s WALL ( 3600 calls) g_psi : 0.04s CPU 0.02s WALL ( 2576 calls) cdiaghg : 5.38s CPU 5.54s WALL ( 3472 calls) cegterg:over : 1.87s CPU 1.40s WALL ( 2576 calls) cegterg:upda : 0.06s CPU 0.13s WALL ( 2576 calls) cegterg:last : 0.04s CPU 0.07s WALL ( 987 calls) Called by h_psi: h_psi:vloc : 12.32s CPU 13.68s WALL ( 3600 calls) h_psi:vnl : 2.95s CPU 2.84s WALL ( 3600 calls) add_vuspsi : 0.27s CPU 0.81s WALL ( 3600 calls) General routines calbec : 3.55s CPU 2.50s WALL ( 4560 calls) fft : 0.80s CPU 2.43s WALL ( 459 calls) ffts : 0.05s CPU 0.28s WALL ( 120 calls) fftw : 14.75s CPU 15.71s WALL ( 226216 calls) interpolate : 0.12s CPU 0.36s WALL ( 120 calls) Parallel routines fft_scatter : 12.37s CPU 12.58s WALL ( 226795 calls) PWSCF : 0m48.44s CPU 1m34.51s WALL This run was terminated on: 17:30:39 30Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=