Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:20:48 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 77 77 21 2601 2601 381 Max 78 78 22 2604 2604 384 Sum 2803 2803 769 93669 93669 13743 bravais-lattice index = 14 lattice parameter (alat) = 11.2741 a.u. unit-cell volume = 969.3476 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 11.274105 celldm(2)= 1.000000 celldm(3)= 0.781093 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 0.781093 ) 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 1.280258 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Co 17.00 58.93320 Co( 1.00) 24 Sym. Ops., with inversion, found (12 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3905464 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3905464 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3905464 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3905464 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3905464 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3905464 ) isym = 11 180 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 = 12 180 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 ) 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 =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3905464 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3905464 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3905464 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3905464 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3905464 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3905464 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.2133763), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.4267525), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.6401288), wk = 0.0066667 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2309401 0.2133763), wk = 0.0800000 k( 7) = ( 0.0000000 0.2309401 0.4267525), wk = 0.0800000 k( 8) = ( 0.0000000 0.2309401 -0.6401288), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0400000 k( 10) = ( 0.0000000 0.4618802 0.2133763), wk = 0.0800000 k( 11) = ( 0.0000000 0.4618802 0.4267525), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.6401288), wk = 0.0400000 k( 13) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.3464102 0.2133763), wk = 0.0800000 k( 15) = ( 0.2000000 0.3464102 0.4267525), wk = 0.0800000 k( 16) = ( 0.2000000 0.3464102 -0.6401288), wk = 0.0400000 k( 17) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0400000 k( 18) = ( 0.2000000 0.5773503 0.2133763), wk = 0.0800000 k( 19) = ( 0.2000000 0.5773503 0.4267525), wk = 0.0800000 k( 20) = ( 0.2000000 0.5773503 -0.6401288), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0066667 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0133333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0133333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0066667 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2000000 0.1666667), wk = 0.0800000 k( 7) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 8) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0400000 k( 10) = ( 0.0000000 0.4000000 0.1666667), wk = 0.0800000 k( 11) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0400000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0400000 k( 14) = ( 0.2000000 0.2000000 0.1666667), wk = 0.0800000 k( 15) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0800000 k( 16) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0400000 k( 17) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0400000 k( 18) = ( 0.2000000 0.4000000 0.1666667), wk = 0.0800000 k( 19) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0800000 k( 20) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 Dense grid: 93669 G-vectors FFT dimensions: ( 72, 72, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.70 Mb ( 652, 70) NL pseudopotentials 0.82 Mb ( 326, 164) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2602) G-vector shells 0.01 Mb ( 1175) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.79 Mb ( 652, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.35 Mb ( 164, 2, 70) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 57.98644, renormalised to 58.00000 Starting wfc are 148 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 39.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 11.1 secs total energy = -619.22280959 Ry Harris-Foulkes estimate = -620.91993356 Ry estimated scf accuracy < 2.00988693 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-03, avg # of iterations = 4.2 total cpu time spent up to now is 19.7 secs total energy = -619.29067760 Ry Harris-Foulkes estimate = -625.97014912 Ry estimated scf accuracy < 25.24805744 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-03, avg # of iterations = 3.0 total cpu time spent up to now is 26.6 secs total energy = -620.41447420 Ry Harris-Foulkes estimate = -620.77095088 Ry estimated scf accuracy < 2.74383745 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-03, avg # of iterations = 1.2 total cpu time spent up to now is 31.1 secs total energy = -620.58669665 Ry Harris-Foulkes estimate = -620.59245497 Ry estimated scf accuracy < 0.01100633 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.90E-05, avg # of iterations = 12.9 total cpu time spent up to now is 46.1 secs total energy = -620.49382364 Ry Harris-Foulkes estimate = -620.77367156 Ry estimated scf accuracy < 2.33354178 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 8.9 total cpu time spent up to now is 58.1 secs total energy = -620.66620836 Ry Harris-Foulkes estimate = -620.69668997 Ry estimated scf accuracy < 0.32602639 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 4.2 total cpu time spent up to now is 65.1 secs total energy = -620.67696761 Ry Harris-Foulkes estimate = -620.67802524 Ry estimated scf accuracy < 0.00702189 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 1.1 total cpu time spent up to now is 69.7 secs total energy = -620.67765093 Ry Harris-Foulkes estimate = -620.67764793 Ry estimated scf accuracy < 0.00020055 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-07, avg # of iterations = 6.2 total cpu time spent up to now is 79.6 secs total energy = -620.67787133 Ry Harris-Foulkes estimate = -620.67806543 Ry estimated scf accuracy < 0.00360787 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-07, avg # of iterations = 2.1 total cpu time spent up to now is 84.5 secs total energy = -620.67787080 Ry Harris-Foulkes estimate = -620.67791796 Ry estimated scf accuracy < 0.00089360 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-07, avg # of iterations = 1.0 total cpu time spent up to now is 89.0 secs total energy = -620.67786648 Ry Harris-Foulkes estimate = -620.67788423 Ry estimated scf accuracy < 0.00029019 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-07, avg # of iterations = 1.0 total cpu time spent up to now is 93.5 secs total energy = -620.67787240 Ry Harris-Foulkes estimate = -620.67787505 Ry estimated scf accuracy < 0.00005944 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 4.2 total cpu time spent up to now is 100.3 secs total energy = -620.67789144 Ry Harris-Foulkes estimate = -620.67789099 Ry estimated scf accuracy < 0.00001909 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-08, avg # of iterations = 2.4 total cpu time spent up to now is 105.2 secs total energy = -620.67789078 Ry Harris-Foulkes estimate = -620.67789204 Ry estimated scf accuracy < 0.00002952 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-08, avg # of iterations = 1.0 total cpu time spent up to now is 109.7 secs total energy = -620.67788999 Ry Harris-Foulkes estimate = -620.67789107 Ry estimated scf accuracy < 0.00001276 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 1.0 total cpu time spent up to now is 114.2 secs total energy = -620.67789041 Ry Harris-Foulkes estimate = -620.67789045 Ry estimated scf accuracy < 0.00000078 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-09, avg # of iterations = 4.5 total cpu time spent up to now is 121.5 secs total energy = -620.67789068 Ry Harris-Foulkes estimate = -620.67789066 Ry estimated scf accuracy < 0.00000008 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 3.8 total cpu time spent up to now is 127.2 secs total energy = -620.67789065 Ry Harris-Foulkes estimate = -620.67789069 Ry estimated scf accuracy < 0.00000042 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 1.7 total cpu time spent up to now is 132.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11719 PWs) bands (ev): -80.4408 -80.4408 -80.4401 -80.4401 -46.1117 -46.1117 -46.1114 -46.1114 -44.3797 -44.3797 -44.3794 -44.3794 -44.3696 -44.3696 -44.3693 -44.3693 4.8084 4.8084 7.2556 7.2556 7.8372 7.8372 8.0224 8.0224 8.1247 8.1247 8.1507 8.1507 8.1819 8.1819 8.4672 8.4672 8.5065 8.5065 8.6913 8.6913 8.7142 8.7142 9.9041 9.9041 9.9677 9.9677 10.2100 10.2100 10.5443 10.5443 10.6556 10.6556 10.7553 10.7553 10.8419 10.8419 10.8465 10.8465 11.1123 11.1123 11.2263 11.2263 11.6323 11.6323 11.6407 11.6407 11.6880 11.6880 11.7340 11.7340 12.0207 12.0207 12.0758 12.0758 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 0.0888 0.0888 0.0000 0.0000 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 0.2134 ( 11725 PWs) bands (ev): -80.4408 -80.4408 -80.4402 -80.4402 -46.1117 -46.1117 -46.1114 -46.1114 -44.3797 -44.3797 -44.3794 -44.3794 -44.3697 -44.3697 -44.3694 -44.3694 5.0819 5.0819 6.9738 6.9738 7.8478 7.8478 7.8975 7.8975 8.0726 8.0726 8.0792 8.0792 8.2381 8.2381 8.2660 8.2660 8.9613 8.9613 9.2475 9.2475 9.2685 9.2685 9.7126 9.7126 9.7359 9.7359 9.7639 9.7639 10.5233 10.5233 10.5234 10.5234 10.6419 10.6419 10.6941 10.6941 10.7388 10.7388 11.0512 11.0512 11.1584 11.1584 11.2700 11.2700 11.6100 11.6100 11.6395 11.6395 11.9270 11.9270 12.5195 12.5195 12.7579 12.7579 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 0.8974 0.8974 0.0033 0.0033 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 0.4268 ( 11659 PWs) bands (ev): -80.4402 -80.4402 -80.4397 -80.4397 -46.1115 -46.1115 -46.1113 -46.1113 -44.3795 -44.3795 -44.3793 -44.3793 -44.3695 -44.3695 -44.3693 -44.3693 5.8277 5.8277 6.7950 6.7950 7.6552 7.6552 7.7266 7.7266 7.9169 7.9169 7.9177 7.9177 8.3721 8.3721 8.3987 8.3987 9.2754 9.2754 9.3095 9.3095 9.3129 9.3129 9.5555 9.5555 9.6053 9.6053 9.6835 9.6835 10.6441 10.6441 10.7250 10.7250 10.7576 10.7576 10.9533 10.9533 10.9664 10.9664 11.0010 11.0010 11.0220 11.0220 11.0891 11.0891 11.4724 11.4724 11.4914 11.4914 11.7546 11.7546 12.6862 12.6862 12.6868 12.6868 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 0.9999 0.9999 0.9998 0.9998 0.9971 0.9971 0.9868 0.9868 0.3492 0.3492 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6401 ( 11642 PWs) bands (ev): -80.4398 -80.4398 -80.4398 -80.4398 -46.1113 -46.1113 -46.1113 -46.1113 -44.3794 -44.3794 -44.3794 -44.3794 -44.3693 -44.3693 -44.3693 -44.3693 6.6840 6.6840 6.6840 6.6840 7.3427 7.3427 7.3427 7.3427 8.1050 8.1050 8.1050 8.1050 8.1112 8.1112 8.1112 8.1112 9.4266 9.4266 9.4266 9.4266 9.4332 9.4332 9.4332 9.4332 9.4856 9.4856 9.4856 9.4856 10.8491 10.8491 10.8491 10.8491 10.9309 10.9309 10.9309 10.9309 10.9753 10.9753 10.9753 10.9753 11.2356 11.2356 11.2356 11.2356 11.2369 11.2369 11.2369 11.2369 12.5226 12.5226 12.5226 12.5226 13.2808 13.2808 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 0.9996 0.9996 0.9996 0.9996 0.0000 0.0000 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 0.2309-0.0000 ( 11712 PWs) bands (ev): -80.4406 -80.4406 -80.4403 -80.4403 -46.1116 -46.1116 -46.1115 -46.1115 -44.3796 -44.3796 -44.3794 -44.3794 -44.3697 -44.3697 -44.3695 -44.3695 5.1247 5.1247 7.4296 7.4296 7.9761 7.9761 8.1970 8.1970 8.2041 8.2041 8.3155 8.3155 8.3527 8.3527 8.5477 8.5477 8.6340 8.6340 8.7403 8.7403 8.8358 8.8358 9.9161 9.9161 9.9732 9.9732 10.0622 10.0622 10.2083 10.2083 10.2533 10.2533 10.6473 10.6473 10.8534 10.8534 10.9495 10.9495 11.1157 11.1157 11.2453 11.2453 11.3533 11.3533 11.3877 11.3877 11.7613 11.7613 11.8143 11.8143 11.8726 11.8726 12.0441 12.0441 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 0.9999 0.9999 0.0709 0.0709 0.0000 0.0000 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 0.2309 0.2134 ( 11711 PWs) bands (ev): -80.4406 -80.4406 -80.4402 -80.4402 -46.1116 -46.1116 -46.1114 -46.1114 -44.3796 -44.3796 -44.3794 -44.3794 -44.3696 -44.3696 -44.3695 -44.3695 5.3867 5.3867 7.1759 7.1759 7.9189 7.9189 8.1308 8.1308 8.1853 8.1853 8.2382 8.2382 8.4335 8.4335 8.5140 8.5140 9.0013 9.0013 9.2264 9.2264 9.2741 9.2741 9.6911 9.6911 9.7044 9.7044 9.7473 9.7473 10.2779 10.2779 10.3749 10.3749 10.5480 10.5480 10.6580 10.6580 10.7646 10.7646 10.9558 10.9558 11.0947 11.0947 11.2837 11.2837 11.5835 11.5835 11.6426 11.6426 11.8699 11.8699 12.0158 12.0158 12.4283 12.4285 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 0.9999 0.9999 0.2622 0.2622 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 0.2309 0.4268 ( 11685 PWs) bands (ev): -80.4402 -80.4402 -80.4401 -80.4401 -46.1115 -46.1115 -46.1114 -46.1114 -44.3795 -44.3795 -44.3795 -44.3795 -44.3695 -44.3695 -44.3695 -44.3695 6.1032 6.1032 7.0233 7.0233 7.8183 7.8183 7.9821 7.9821 8.0718 8.0718 8.0908 8.0908 8.5128 8.5128 8.6166 8.6166 9.2758 9.2758 9.2902 9.2902 9.3225 9.3225 9.6320 9.6320 9.6971 9.6971 9.8030 9.8030 10.2439 10.2439 10.5292 10.5292 10.6613 10.6613 10.7207 10.7207 10.8316 10.8316 10.9925 10.9925 11.0802 11.0802 11.2903 11.2903 11.5234 11.5234 11.5663 11.5663 11.6059 11.6059 11.9602 11.9602 12.2313 12.2313 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 0.9985 0.9985 0.5093 0.5093 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 0.2309-0.6401 ( 11674 PWs) bands (ev): -80.4401 -80.4401 -80.4401 -80.4401 -46.1114 -46.1114 -46.1114 -46.1114 -44.3795 -44.3795 -44.3795 -44.3795 -44.3695 -44.3695 -44.3695 -44.3695 6.9319 6.9319 6.9319 6.9319 7.5819 7.5819 7.5819 7.5819 8.1954 8.1954 8.1954 8.1954 8.3036 8.3036 8.3036 8.3036 9.4887 9.4887 9.4887 9.4887 9.5191 9.5191 9.5191 9.5191 9.5709 9.5709 9.5709 9.5709 10.4473 10.4473 10.4473 10.4473 10.8932 10.8932 10.8932 10.8932 10.9887 10.9887 10.9887 10.9887 11.2056 11.2056 11.2056 11.2056 11.4324 11.4324 11.4324 11.4324 12.1288 12.1288 12.1288 12.1289 12.3458 12.3458 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 0.9988 0.9988 0.9988 0.9988 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 11708 PWs) bands (ev): -80.4407 -80.4407 -80.4401 -80.4401 -46.1117 -46.1117 -46.1115 -46.1115 -44.3797 -44.3797 -44.3794 -44.3794 -44.3698 -44.3698 -44.3696 -44.3696 5.9834 5.9834 7.0787 7.0787 8.1120 8.1120 8.4885 8.4885 8.5684 8.5684 8.7325 8.7325 8.8075 8.8075 8.8170 8.8170 8.9127 8.9127 8.9750 8.9750 9.3099 9.3099 9.5795 9.5795 9.6069 9.6069 9.8144 9.8144 9.9231 9.9231 10.0075 10.0075 10.1817 10.1817 10.6661 10.6661 10.7765 10.7765 10.8703 10.8703 10.8839 10.8839 11.1500 11.1500 11.1759 11.1759 11.5630 11.5630 11.8624 11.8624 11.9642 11.9642 12.2566 12.2566 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 0.0061 0.0061 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2134 ( 11716 PWs) bands (ev): -80.4406 -80.4406 -80.4403 -80.4403 -46.1117 -46.1117 -46.1115 -46.1115 -44.3796 -44.3796 -44.3795 -44.3795 -44.3698 -44.3698 -44.3696 -44.3696 6.1981 6.1981 7.1552 7.1552 8.0206 8.0206 8.5375 8.5375 8.5597 8.5597 8.6683 8.6683 8.9334 8.9334 8.9975 8.9975 9.0307 9.0307 9.0927 9.0927 9.2692 9.2692 9.5677 9.5677 9.5911 9.5911 9.7326 9.7326 9.9510 9.9510 10.1411 10.1411 10.1994 10.1994 10.4619 10.4619 10.6389 10.6389 10.6767 10.6767 10.9609 10.9609 11.0967 11.0967 11.4796 11.4796 11.5667 11.5667 11.7314 11.7314 11.9782 11.9782 12.0750 12.0751 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 0.9998 0.9998 0.2355 0.2355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.4268 ( 11723 PWs) bands (ev): -80.4406 -80.4406 -80.4405 -80.4405 -46.1116 -46.1116 -46.1116 -46.1116 -44.3796 -44.3796 -44.3796 -44.3796 -44.3697 -44.3697 -44.3696 -44.3696 6.7858 6.7858 7.3836 7.3836 7.9777 7.9777 8.3935 8.3935 8.5412 8.5412 8.6151 8.6151 8.7972 8.7972 8.9382 8.9382 9.2587 9.2587 9.3180 9.3180 9.4017 9.4017 9.5462 9.5462 9.7422 9.7422 9.8424 9.8424 9.8765 9.8765 10.1571 10.1571 10.5005 10.5005 10.5498 10.5498 10.6008 10.6008 10.6493 10.6493 10.8014 10.8014 10.9608 10.9608 11.4288 11.4288 11.4716 11.4716 11.6631 11.6631 11.8796 11.8796 12.0261 12.0261 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6401 ( 11698 PWs) bands (ev): -80.4403 -80.4403 -80.4403 -80.4403 -46.1115 -46.1115 -46.1115 -46.1115 -44.3795 -44.3795 -44.3795 -44.3795 -44.3696 -44.3696 -44.3696 -44.3696 7.4862 7.4862 7.4862 7.4862 7.9885 7.9885 7.9885 7.9885 8.4231 8.4231 8.4231 8.4231 8.7070 8.7070 8.7070 8.7070 9.5467 9.5467 9.5467 9.5467 9.6810 9.6810 9.6810 9.6810 9.7550 9.7550 9.7550 9.7550 9.9661 9.9661 9.9661 9.9661 10.5648 10.5648 10.5648 10.5648 10.8611 10.8611 10.8611 10.8611 10.9018 10.9018 10.9018 10.9018 11.3601 11.3601 11.3601 11.3601 11.4933 11.4933 11.4933 11.4933 12.0913 12.0913 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 11736 PWs) bands (ev): -80.4410 -80.4410 -80.4404 -80.4404 -46.1118 -46.1118 -46.1115 -46.1115 -44.3797 -44.3797 -44.3795 -44.3795 -44.3698 -44.3698 -44.3696 -44.3696 5.7172 5.7172 7.5271 7.5271 7.9198 7.9198 8.3012 8.3012 8.4066 8.4066 8.5928 8.5928 8.6332 8.6332 8.8018 8.8018 8.9325 8.9325 8.9779 8.9779 9.0387 9.0387 9.7170 9.7170 9.7859 9.7859 9.9296 9.9296 9.9707 9.9707 10.0114 10.0114 10.2173 10.2173 10.7380 10.7380 10.9298 10.9298 11.0216 11.0216 11.0674 11.0674 11.2038 11.2038 11.2315 11.2315 11.4445 11.4445 11.7963 11.7963 11.8153 11.8153 11.9570 11.9570 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 0.9871 0.9871 0.7262 0.7262 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2134 ( 11729 PWs) bands (ev): -80.4407 -80.4407 -80.4405 -80.4405 -46.1117 -46.1117 -46.1116 -46.1116 -44.3796 -44.3796 -44.3795 -44.3795 -44.3697 -44.3697 -44.3696 -44.3696 5.9512 5.9512 7.4234 7.4234 7.9116 7.9116 8.2372 8.2372 8.5200 8.5200 8.6776 8.6776 8.7279 8.7279 8.8974 8.8974 9.0047 9.0047 9.1205 9.1205 9.2840 9.2840 9.6083 9.6083 9.6748 9.6748 9.7185 9.7185 10.0932 10.0932 10.1364 10.1364 10.2780 10.2780 10.4608 10.4608 10.6624 10.6624 10.7623 10.7623 10.9075 10.9075 11.3351 11.3351 11.4261 11.4261 11.6678 11.6678 11.7515 11.7515 11.8870 11.8870 12.1588 12.1588 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 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 = 0.2000 0.3464 0.4268 ( 11724 PWs) bands (ev): -80.4406 -80.4406 -80.4405 -80.4405 -46.1116 -46.1116 -46.1116 -46.1116 -44.3796 -44.3796 -44.3796 -44.3796 -44.3697 -44.3697 -44.3696 -44.3696 6.5935 6.5935 7.3875 7.3875 7.9842 7.9842 8.2342 8.2342 8.3989 8.3989 8.5077 8.5077 8.7337 8.7337 8.9847 8.9847 9.2219 9.2219 9.2991 9.2991 9.3596 9.3596 9.6474 9.6474 9.7148 9.7148 9.7855 9.7855 9.8983 9.8983 10.3276 10.3276 10.4330 10.4330 10.5079 10.5079 10.6453 10.6453 10.8345 10.8345 10.8663 10.8663 11.0971 11.0971 11.3611 11.3611 11.4916 11.4916 11.6989 11.6989 11.9660 11.9660 12.1229 12.1229 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 0.2307 0.2307 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.6401 ( 11698 PWs) bands (ev): -80.4403 -80.4403 -80.4403 -80.4403 -46.1115 -46.1115 -46.1115 -46.1115 -44.3795 -44.3795 -44.3795 -44.3795 -44.3696 -44.3696 -44.3696 -44.3696 7.3497 7.3497 7.3522 7.3522 7.9472 7.9472 7.9532 7.9532 8.3219 8.3219 8.3295 8.3295 8.6403 8.6403 8.6544 8.6544 9.5419 9.5419 9.5593 9.5593 9.6221 9.6221 9.6319 9.6319 9.6798 9.6798 9.6981 9.6981 10.0906 10.0906 10.0935 10.0935 10.6231 10.6231 10.6559 10.6559 10.7526 10.7526 10.7762 10.7762 11.1135 11.1135 11.1236 11.1236 11.4327 11.4327 11.4589 11.4589 11.5121 11.5121 11.5229 11.5229 12.0498 12.0498 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 0.0824 0.0824 0.0408 0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 11716 PWs) bands (ev): -80.4407 -80.4407 -80.4403 -80.4403 -46.1117 -46.1117 -46.1115 -46.1115 -44.3796 -44.3796 -44.3795 -44.3795 -44.3698 -44.3698 -44.3696 -44.3696 6.6583 6.6583 6.8099 6.8099 7.7971 7.7971 8.4845 8.4845 8.7013 8.7013 8.7564 8.7564 9.0968 9.0968 9.1211 9.1211 9.1405 9.1405 9.2901 9.2901 9.3174 9.3174 9.4938 9.4938 9.5037 9.5037 9.6468 9.6468 9.7469 9.7469 9.8203 9.8203 9.9451 9.9451 10.4765 10.4765 10.6563 10.6563 10.7140 10.7140 11.0153 11.0153 11.0945 11.0945 11.1341 11.1341 11.7454 11.7454 11.7628 11.7628 11.8551 11.8551 12.0879 12.0879 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 0.9918 0.9918 0.2658 0.2658 0.0194 0.0194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2134 ( 11708 PWs) bands (ev): -80.4406 -80.4406 -80.4402 -80.4402 -46.1117 -46.1117 -46.1115 -46.1115 -44.3796 -44.3796 -44.3795 -44.3795 -44.3698 -44.3698 -44.3696 -44.3696 6.8012 6.8012 6.9800 6.9800 7.8752 7.8752 8.5109 8.5109 8.7736 8.7736 8.8844 8.8844 9.0090 9.0090 9.1656 9.1656 9.2983 9.2983 9.3464 9.3464 9.3811 9.3811 9.4123 9.4123 9.4456 9.4456 9.6213 9.6213 9.6600 9.6600 9.8168 9.8168 10.0542 10.0542 10.3783 10.3783 10.4347 10.4347 10.5807 10.5807 11.1236 11.1236 11.1818 11.1818 11.3168 11.3168 11.4645 11.4645 11.7156 11.7156 12.1128 12.1128 12.2297 12.2297 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0407 0.0407 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.4268 ( 11710 PWs) bands (ev): -80.4405 -80.4405 -80.4404 -80.4404 -46.1116 -46.1116 -46.1116 -46.1116 -44.3796 -44.3796 -44.3796 -44.3796 -44.3697 -44.3697 -44.3696 -44.3696 7.2146 7.2146 7.4175 7.4175 8.0792 8.0792 8.4902 8.4902 8.6252 8.6252 8.8969 8.8969 8.9562 8.9562 9.1326 9.1326 9.2759 9.2759 9.3687 9.3687 9.4804 9.4804 9.5136 9.5136 9.5936 9.5936 9.6775 9.6775 9.7467 9.7467 9.8825 9.8825 10.2612 10.2612 10.4380 10.4380 10.4822 10.4822 10.5175 10.5175 10.8237 10.8237 10.9109 10.9109 11.2557 11.2557 11.3295 11.3295 11.7945 11.7945 11.8712 11.8712 12.0897 12.0897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.6401 ( 11720 PWs) bands (ev): -80.4405 -80.4405 -80.4405 -80.4405 -46.1116 -46.1116 -46.1116 -46.1116 -44.3796 -44.3796 -44.3796 -44.3796 -44.3697 -44.3697 -44.3697 -44.3697 7.7378 7.7378 7.7466 7.7466 8.1637 8.1637 8.1648 8.1648 8.4597 8.4597 8.4832 8.4832 8.9886 8.9886 9.0149 9.0149 9.5448 9.5448 9.5528 9.5528 9.5884 9.5884 9.6022 9.6022 9.7305 9.7305 9.7386 9.7386 9.8273 9.8273 9.8852 9.8852 10.4035 10.4035 10.4424 10.4424 10.6342 10.6342 10.6351 10.6351 10.7686 10.7686 10.7908 10.7908 10.9793 10.9793 10.9965 10.9965 11.5511 11.5511 11.5924 11.5924 12.1777 12.1797 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 0.9994 0.9994 0.9980 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.0807 ev ! total energy = -620.67789066 Ry Harris-Foulkes estimate = -620.67789067 Ry estimated scf accuracy < 8.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -475.29750768 Ry hartree contribution = 268.43395592 Ry xc contribution = -97.49928794 Ry ewald contribution = -316.31443645 Ry smearing contrib. (-TS) = -0.00061451 Ry convergence has been achieved in 19 iterations Writing output data file Zr3Co.save init_run : 4.06s CPU 4.31s WALL ( 1 calls) electrons : 123.02s CPU 127.57s WALL ( 1 calls) Called by init_run: wfcinit : 3.53s CPU 3.70s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 109.35s CPU 113.53s WALL ( 19 calls) sum_band : 13.39s CPU 13.48s WALL ( 19 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 20 calls) v_h : 0.00s CPU 0.01s WALL ( 20 calls) v_xc : 0.12s CPU 0.12s WALL ( 20 calls) mix_rho : 0.12s CPU 0.12s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.38s WALL ( 780 calls) cegterg : 105.32s CPU 108.16s WALL ( 380 calls) Called by sum_band: Called by *egterg: h_psi : 80.00s CPU 80.65s WALL ( 1731 calls) g_psi : 0.20s CPU 0.20s WALL ( 1331 calls) cdiaghg : 16.00s CPU 16.18s WALL ( 1711 calls) cegterg:over : 4.46s CPU 4.56s WALL ( 1331 calls) cegterg:upda : 4.23s CPU 4.29s WALL ( 1331 calls) cegterg:last : 1.71s CPU 1.66s WALL ( 432 calls) cdiaghg:chol : 0.95s CPU 0.97s WALL ( 1711 calls) cdiaghg:inve : 0.64s CPU 0.63s WALL ( 1711 calls) cdiaghg:para : 1.07s CPU 1.12s WALL ( 3422 calls) Called by h_psi: h_psi:vloc : 72.06s CPU 72.68s WALL ( 1731 calls) h_psi:vnl : 7.53s CPU 7.60s WALL ( 1731 calls) add_vuspsi : 3.60s CPU 3.62s WALL ( 1731 calls) General routines calbec : 3.93s CPU 3.97s WALL ( 1731 calls) fft : 0.13s CPU 0.13s WALL ( 337 calls) fftw : 79.28s CPU 80.16s WALL ( 366708 calls) Parallel routines fft_scatter : 22.77s CPU 23.05s WALL ( 367045 calls) PWSCF : 2m 9.87s CPU 2m16.80s WALL This run was terminated on: 17:23: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=