Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12: 8:10 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 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 50 50 13 2281 2281 327 Max 52 52 14 2286 2286 334 Sum 3613 3613 997 164415 164415 23847 bravais-lattice index = 14 lattice parameter (alat) = 11.9397 a.u. unit-cell volume = 1702.0669 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 116.00 number of Kohn-Sham states= 140 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)= 11.939667 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 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 PseudoPot. # 2 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 atomic species valence mass pseudopotential Co 17.00 58.93320 Co( 1.00) Te 6.00 127.60000 Te( 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: 164415 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.26 Mb ( 588, 140) NL pseudopotentials 1.83 Mb ( 294, 408) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2284) G-vector shells 0.00 Mb ( 617) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.02 Mb ( 588, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 1.74 Mb ( 408, 2, 140) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 115.99710, renormalised to 116.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 53.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 15.0 secs total energy = -1351.83400671 Ry Harris-Foulkes estimate = -1353.17139553 Ry estimated scf accuracy < 1.79282623 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 3.4 total cpu time spent up to now is 25.4 secs total energy = -1348.97401889 Ry Harris-Foulkes estimate = -1355.59255752 Ry estimated scf accuracy < 34.48914418 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 3.0 total cpu time spent up to now is 36.3 secs total energy = -1352.51338066 Ry Harris-Foulkes estimate = -1352.77465387 Ry estimated scf accuracy < 1.58397599 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-03, avg # of iterations = 1.0 total cpu time spent up to now is 42.9 secs total energy = -1352.61756472 Ry Harris-Foulkes estimate = -1352.62324890 Ry estimated scf accuracy < 0.02826286 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-05, avg # of iterations = 3.0 total cpu time spent up to now is 51.5 secs total energy = -1352.62394596 Ry Harris-Foulkes estimate = -1352.62448668 Ry estimated scf accuracy < 0.00192703 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-06, avg # of iterations = 4.5 total cpu time spent up to now is 61.3 secs total energy = -1352.62424077 Ry Harris-Foulkes estimate = -1352.62426109 Ry estimated scf accuracy < 0.00003598 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-08, avg # of iterations = 2.7 total cpu time spent up to now is 71.1 secs total energy = -1352.62425063 Ry Harris-Foulkes estimate = -1352.62425093 Ry estimated scf accuracy < 0.00000183 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-09, avg # of iterations = 2.0 total cpu time spent up to now is 78.7 secs total energy = -1352.62425082 Ry Harris-Foulkes estimate = -1352.62425085 Ry estimated scf accuracy < 0.00000022 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-10, avg # of iterations = 2.4 total cpu time spent up to now is 86.2 secs total energy = -1352.62425084 Ry Harris-Foulkes estimate = -1352.62425085 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.76E-12, avg # of iterations = 4.0 total cpu time spent up to now is 96.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20377 PWs) bands (ev): -80.6243 -80.6243 -80.6243 -80.6243 -80.6243 -80.6243 -80.6237 -80.6237 -46.3206 -46.3206 -46.3204 -46.3204 -46.3204 -46.3204 -46.3200 -46.3200 -44.6306 -44.6306 -44.6306 -44.6306 -44.6303 -44.6303 -44.6303 -44.6303 -44.5398 -44.5398 -44.5396 -44.5396 -44.5394 -44.5394 -44.5394 -44.5394 -3.4753 -3.4753 -1.3178 -1.3178 -1.3178 -1.3178 -1.3088 -1.3088 -0.2417 -0.2417 -0.2417 -0.2417 -0.2381 -0.2381 1.1786 1.1786 5.2085 5.2085 5.2463 5.2463 5.2463 5.2463 5.6625 5.6625 5.8337 5.8337 5.8337 5.8337 5.8759 5.8759 6.3646 6.3646 6.3646 6.3646 6.5323 6.5323 6.5323 6.5323 7.6457 7.6457 7.7669 7.7669 7.7669 7.7669 7.9590 7.9590 8.1253 8.1253 8.1253 8.1253 9.0731 9.0731 9.2640 9.2640 9.2640 9.2640 9.4629 9.4629 9.4990 9.4990 9.4990 9.4990 9.6480 9.6480 9.6480 9.6480 9.7497 9.7497 9.7497 9.7497 9.7687 9.7687 9.9023 9.9023 9.9745 9.9745 9.9745 9.9745 9.9933 9.9933 10.5895 10.5895 10.8243 10.8243 10.8243 10.8243 10.8462 10.8462 12.5587 12.5587 12.5626 12.5626 12.5626 12.5626 13.1080 13.1080 13.5526 13.5526 13.5526 13.5526 13.9169 13.9169 13.9169 13.9169 16.1714 16.1714 16.1874 16.1874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20502 PWs) bands (ev): -80.6250 -80.6250 -80.6250 -80.6250 -80.6249 -80.6249 -80.6242 -80.6242 -46.3208 -46.3208 -46.3207 -46.3207 -46.3206 -46.3206 -46.3202 -46.3202 -44.6308 -44.6308 -44.6307 -44.6307 -44.6304 -44.6304 -44.6304 -44.6304 -44.5400 -44.5400 -44.5398 -44.5398 -44.5396 -44.5396 -44.5396 -44.5396 -3.2767 -3.2767 -1.8916 -1.8916 -1.2824 -1.2824 -1.2763 -1.2763 -0.1482 -0.1482 -0.1008 -0.1008 0.0131 0.0131 0.8801 0.8801 4.8377 4.8377 4.9597 4.9597 5.0350 5.0350 5.3660 5.3660 5.6972 5.6972 5.7549 5.7549 6.3109 6.3109 6.7164 6.7164 6.8781 6.8781 6.9655 6.9655 7.1462 7.1462 7.4944 7.4944 7.6665 7.6665 7.8214 7.8214 8.0381 8.0381 8.1782 8.1782 8.3812 8.3812 8.6733 8.6733 8.7870 8.7870 9.3436 9.3436 9.4664 9.4664 9.5878 9.5878 9.6609 9.6609 9.7183 9.7183 9.7294 9.7294 9.7824 9.7824 9.7942 9.7942 9.8311 9.8311 9.9254 9.9254 9.9928 9.9928 10.0760 10.0760 10.1042 10.1042 10.7587 10.7587 10.8758 10.8758 10.9198 10.9198 11.1900 11.1900 12.2811 12.2811 12.5077 12.5077 12.7093 12.7093 12.7692 12.7692 12.9363 12.9363 13.2804 13.2804 13.5927 13.5927 13.6939 13.6939 15.9330 15.9330 16.0702 16.0704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0103 0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20458 PWs) bands (ev): -80.6248 -80.6248 -80.6248 -80.6248 -80.6243 -80.6243 -80.6243 -80.6243 -46.3206 -46.3206 -46.3206 -46.3206 -46.3203 -46.3203 -46.3203 -46.3203 -44.6307 -44.6307 -44.6307 -44.6307 -44.6304 -44.6304 -44.6304 -44.6304 -44.5398 -44.5398 -44.5398 -44.5398 -44.5396 -44.5396 -44.5396 -44.5396 -2.7090 -2.7090 -2.7090 -2.7090 -1.2431 -1.2431 -1.2431 -1.2431 0.0344 0.0344 0.0344 0.0344 0.3156 0.3156 0.3156 0.3156 4.5599 4.5599 4.5599 4.5599 5.2862 5.2862 5.2862 5.2862 5.6087 5.6087 5.6087 5.6087 6.7669 6.7669 6.7669 6.7669 7.0038 7.0038 7.0038 7.0038 7.7720 7.7720 7.7720 7.7720 7.9619 7.9619 7.9619 7.9619 8.1700 8.1700 8.1700 8.1700 8.4754 8.4754 8.4754 8.4754 8.8370 8.8370 8.8370 8.8370 9.4551 9.4551 9.4551 9.4551 9.7083 9.7083 9.7083 9.7083 9.7815 9.7815 9.7815 9.7815 9.8492 9.8492 9.8492 9.8492 10.0077 10.0077 10.0077 10.0077 10.1000 10.1000 10.1000 10.1000 11.0855 11.0855 11.0855 11.0855 11.3182 11.3182 11.3182 11.3182 12.0296 12.0296 12.0296 12.0296 12.5709 12.5709 12.5709 12.5709 12.9643 12.9643 12.9643 12.9643 13.4287 13.4287 13.4287 13.4287 15.4375 15.4375 15.4375 15.4376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9575 0.9575 0.9575 0.9575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20528 PWs) bands (ev): -80.6252 -80.6252 -80.6252 -80.6252 -80.6250 -80.6250 -80.6245 -80.6245 -46.3208 -46.3208 -46.3207 -46.3207 -46.3207 -46.3207 -46.3203 -46.3203 -44.6308 -44.6308 -44.6307 -44.6307 -44.6305 -44.6305 -44.6304 -44.6304 -44.5399 -44.5399 -44.5398 -44.5398 -44.5397 -44.5397 -44.5396 -44.5396 -3.0830 -3.0830 -1.7726 -1.7726 -1.7669 -1.7669 -1.3095 -1.3095 -0.1260 -0.1260 0.0232 0.0232 0.1184 0.1184 0.6479 0.6479 4.6716 4.6716 4.7694 4.7694 5.1683 5.1683 5.4883 5.4883 5.6565 5.6565 5.9130 5.9130 6.0694 6.0694 6.5446 6.5446 7.0001 7.0001 7.2777 7.2777 7.5803 7.5803 7.6757 7.6757 7.7317 7.7317 8.0432 8.0432 8.1082 8.1082 8.2913 8.2913 8.4533 8.4533 8.6755 8.6755 8.7896 8.7896 9.3907 9.3907 9.5084 9.5084 9.5731 9.5731 9.6144 9.6144 9.6755 9.6755 9.7194 9.7194 9.7582 9.7582 9.7961 9.7961 9.8369 9.8369 9.9604 9.9604 10.0117 10.0117 10.0610 10.0610 10.0982 10.0982 10.8165 10.8165 11.0132 11.0132 11.1050 11.1050 11.5180 11.5180 11.7667 11.7667 12.0045 12.0045 12.4731 12.4731 12.6647 12.6647 12.8849 12.8849 13.0683 13.0683 13.3230 13.3230 13.7002 13.7002 15.6015 15.6015 15.9763 15.9763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.8429 0.8429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20586 PWs) bands (ev): -80.6255 -80.6255 -80.6255 -80.6255 -80.6250 -80.6250 -80.6250 -80.6250 -46.3208 -46.3208 -46.3208 -46.3208 -46.3206 -46.3206 -46.3206 -46.3206 -44.6308 -44.6308 -44.6308 -44.6308 -44.6306 -44.6306 -44.6306 -44.6306 -44.5399 -44.5399 -44.5399 -44.5399 -44.5397 -44.5397 -44.5397 -44.5397 -2.5340 -2.5340 -2.5340 -2.5340 -1.4996 -1.4996 -1.4996 -1.4996 0.0726 0.0726 0.0726 0.0726 0.2315 0.2315 0.2315 0.2315 4.9395 4.9395 4.9395 4.9395 5.0420 5.0420 5.0420 5.0420 5.3594 5.3594 5.3594 5.3594 6.8689 6.8689 6.8689 6.8689 7.4621 7.4621 7.4621 7.4621 7.7466 7.7466 7.7466 7.7466 8.0201 8.0201 8.0201 8.0201 8.1311 8.1311 8.1311 8.1311 8.7558 8.7558 8.7558 8.7558 9.0087 9.0087 9.0087 9.0087 9.4132 9.4132 9.4132 9.4132 9.6007 9.6007 9.6007 9.6007 9.7475 9.7475 9.7475 9.7475 9.8126 9.8126 9.8126 9.8126 10.0202 10.0202 10.0202 10.0202 10.0503 10.0503 10.0503 10.0503 11.1238 11.1238 11.1238 11.1238 11.2096 11.2096 11.2096 11.2096 11.9458 11.9458 11.9458 11.9458 12.0837 12.0837 12.0837 12.0837 12.8562 12.8562 12.8562 12.8562 13.6047 13.6047 13.6047 13.6047 15.6851 15.6852 15.6852 15.6852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5744 0.5744 0.5744 0.5744 0.0025 0.0025 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20664 PWs) bands (ev): -80.6257 -80.6257 -80.6257 -80.6257 -80.6257 -80.6257 -80.6257 -80.6257 -46.3208 -46.3208 -46.3208 -46.3208 -46.3208 -46.3208 -46.3208 -46.3208 -44.6309 -44.6309 -44.6309 -44.6309 -44.6307 -44.6307 -44.6307 -44.6307 -44.5400 -44.5400 -44.5400 -44.5400 -44.5398 -44.5398 -44.5398 -44.5398 -2.0624 -2.0624 -2.0624 -2.0624 -2.0599 -2.0599 -2.0599 -2.0599 0.1430 0.1430 0.1430 0.1430 0.1483 0.1483 0.1483 0.1483 4.7301 4.7301 4.7301 4.7301 4.7770 4.7770 4.7770 4.7770 6.4812 6.4812 6.4812 6.4812 6.5376 6.5376 6.5376 6.5376 7.5748 7.5748 7.5748 7.5748 7.6058 7.6058 7.6058 7.6058 8.2417 8.2417 8.2417 8.2417 8.2988 8.2988 8.2988 8.2988 8.6799 8.6799 8.6799 8.6799 8.7259 8.7259 8.7259 8.7259 9.5188 9.5188 9.5188 9.5188 9.5428 9.5428 9.5428 9.5428 9.8443 9.8443 9.8443 9.8443 9.8582 9.8582 9.8582 9.8582 10.0111 10.0111 10.0111 10.0111 10.0297 10.0297 10.0297 10.0297 11.4442 11.4442 11.4442 11.4442 11.4508 11.4508 11.4508 11.4508 11.6642 11.6642 11.6642 11.6642 11.7037 11.7037 11.7037 11.7037 12.9550 12.9550 12.9550 12.9550 13.0574 13.0574 13.0574 13.0574 15.5047 15.5098 15.5146 15.5154 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20621 PWs) bands (ev): -80.6255 -80.6255 -80.6255 -80.6255 -80.6255 -80.6255 -80.6252 -80.6252 -46.3209 -46.3209 -46.3208 -46.3208 -46.3208 -46.3208 -46.3206 -46.3206 -44.6309 -44.6309 -44.6308 -44.6308 -44.6307 -44.6307 -44.6305 -44.6305 -44.5400 -44.5400 -44.5399 -44.5399 -44.5398 -44.5398 -44.5397 -44.5397 -2.8955 -2.8955 -1.7139 -1.7139 -1.6709 -1.6709 -1.6664 -1.6664 -0.1319 -0.1319 -0.1289 -0.1289 0.2184 0.2184 0.4133 0.4133 4.7657 4.7657 4.8839 4.8839 4.8946 4.8946 5.6231 5.6231 5.9477 5.9477 6.0947 6.0947 6.2005 6.2005 6.6755 6.6755 6.8732 6.8732 7.3254 7.3254 7.4349 7.4349 7.7795 7.7795 7.9533 7.9533 8.0097 8.0097 8.3607 8.3607 8.4109 8.4109 8.4891 8.4891 8.5576 8.5576 8.9739 8.9739 9.1117 9.1117 9.5249 9.5249 9.5547 9.5547 9.5943 9.5943 9.6219 9.6219 9.6234 9.6234 9.6553 9.6553 9.8711 9.8711 9.8950 9.8950 9.9149 9.9149 10.0062 10.0062 10.0608 10.0608 10.0739 10.0739 10.9201 10.9201 11.3963 11.3963 11.4101 11.4101 11.5221 11.5221 11.7968 11.7968 11.8190 11.8190 12.0296 12.0296 12.5211 12.5211 12.6563 12.6563 12.8028 12.8028 13.2089 13.2089 13.4859 13.4859 15.1235 15.1235 15.7735 15.7735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20612 PWs) bands (ev): -80.6257 -80.6257 -80.6257 -80.6257 -80.6251 -80.6251 -80.6251 -80.6251 -46.3209 -46.3209 -46.3209 -46.3209 -46.3206 -46.3206 -46.3206 -46.3206 -44.6308 -44.6308 -44.6308 -44.6308 -44.6307 -44.6307 -44.6305 -44.6305 -44.5400 -44.5400 -44.5399 -44.5399 -44.5398 -44.5398 -44.5397 -44.5397 -2.3730 -2.3730 -2.3717 -2.3717 -1.5847 -1.5847 -1.5819 -1.5819 -0.1723 -0.1723 -0.1688 -0.1688 0.1904 0.1904 0.1939 0.1939 4.7828 4.7828 4.8032 4.8032 5.2957 5.2957 5.3642 5.3642 5.8212 5.8212 5.8567 5.8567 6.8800 6.8800 7.0156 7.0156 7.2960 7.2960 7.3363 7.3363 7.6609 7.6609 7.7337 7.7337 7.9543 7.9543 8.0119 8.0119 8.3410 8.3410 8.3853 8.3853 8.5570 8.5570 8.5848 8.5848 8.9534 8.9534 9.0356 9.0356 9.4757 9.4757 9.4846 9.4846 9.5851 9.5851 9.5911 9.5911 9.6254 9.6254 9.6487 9.6487 9.7354 9.7354 9.8117 9.8117 9.9158 9.9158 9.9302 9.9302 10.0590 10.0590 10.0667 10.0667 11.1037 11.1037 11.1305 11.1305 11.5298 11.5298 11.5442 11.5442 11.6477 11.6477 11.7100 11.7100 12.3214 12.3214 12.3502 12.3502 12.6797 12.6797 12.8103 12.8103 13.0211 13.0211 13.1271 13.1271 15.4223 15.4223 15.4231 15.4231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8555 0.8555 0.4529 0.4529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20536 PWs) bands (ev): -80.6250 -80.6250 -80.6250 -80.6250 -80.6250 -80.6250 -80.6250 -80.6250 -46.3207 -46.3207 -46.3206 -46.3206 -46.3206 -46.3206 -46.3206 -46.3206 -44.6307 -44.6307 -44.6307 -44.6307 -44.6307 -44.6307 -44.6304 -44.6304 -44.5399 -44.5399 -44.5397 -44.5397 -44.5397 -44.5397 -44.5397 -44.5397 -1.9600 -1.9600 -1.9598 -1.9598 -1.9591 -1.9591 -1.9552 -1.9552 -0.1102 -0.1102 -0.1088 -0.1088 -0.1083 -0.1083 -0.1016 -0.1016 5.0436 5.0436 5.1077 5.1077 5.1177 5.1177 5.1384 5.1384 6.4888 6.4888 6.5693 6.5693 6.5703 6.5703 6.6276 6.6276 7.5631 7.5631 7.5812 7.5812 7.6449 7.6449 7.7499 7.7499 8.1647 8.1647 8.1756 8.1756 8.2395 8.2395 8.2831 8.2831 8.7228 8.7228 8.7511 8.7511 8.7592 8.7592 8.7653 8.7653 9.4676 9.4676 9.4765 9.4765 9.5075 9.5075 9.5134 9.5134 9.6814 9.6814 9.6892 9.6892 9.7195 9.7195 9.7497 9.7497 9.8879 9.8879 9.8934 9.8934 9.8965 9.8965 9.9321 9.9321 11.0785 11.0785 11.0955 11.0955 11.1066 11.1066 11.1136 11.1136 12.0019 12.0019 12.0300 12.0300 12.1504 12.1504 12.1682 12.1682 12.7672 12.7672 12.7903 12.7903 12.8578 12.8578 12.9312 12.9312 15.4868 15.4869 15.5315 15.5356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9743 0.9743 0.9156 0.9156 0.8275 0.8275 0.7411 0.7411 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20672 PWs) bands (ev): -80.6258 -80.6258 -80.6258 -80.6258 -80.6258 -80.6258 -80.6258 -80.6258 -46.3209 -46.3209 -46.3208 -46.3208 -46.3208 -46.3208 -46.3208 -46.3208 -44.6309 -44.6309 -44.6309 -44.6309 -44.6309 -44.6309 -44.6306 -44.6306 -44.5401 -44.5401 -44.5399 -44.5399 -44.5399 -44.5399 -44.5399 -44.5399 -1.8323 -1.8323 -1.8323 -1.8323 -1.8323 -1.8323 -1.8258 -1.8258 -0.3717 -0.3717 -0.3717 -0.3717 -0.3717 -0.3717 -0.3632 -0.3632 5.4030 5.4030 5.5396 5.5396 5.5396 5.5396 5.5396 5.5396 6.4071 6.4071 6.5636 6.5636 6.5636 6.5636 6.5636 6.5636 7.4436 7.4436 7.4436 7.4436 7.4436 7.4436 7.6116 7.6116 8.3856 8.3856 8.3856 8.3856 8.3856 8.3856 8.7669 8.7669 9.0315 9.0315 9.2106 9.2106 9.2106 9.2106 9.2106 9.2106 9.2169 9.2169 9.2335 9.2335 9.2335 9.2335 9.2335 9.2335 9.4363 9.4363 9.4363 9.4363 9.4363 9.4363 9.4557 9.4557 9.7306 9.7306 9.7841 9.7841 9.7841 9.7841 9.7841 9.7841 10.7852 10.7852 10.7852 10.7852 10.7852 10.7852 10.8096 10.8096 12.0946 12.0946 12.0946 12.0946 12.0946 12.0946 12.2585 12.2585 12.5200 12.5200 12.6387 12.6387 12.6387 12.6387 12.6387 12.6387 16.1212 16.1212 16.3722 16.3722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20586 PWs) bands (ev): -80.6255 -80.6255 -80.6255 -80.6255 -80.6250 -80.6250 -80.6250 -80.6250 -46.3208 -46.3208 -46.3208 -46.3208 -46.3206 -46.3206 -46.3206 -46.3206 -44.6309 -44.6309 -44.6307 -44.6307 -44.6307 -44.6307 -44.6306 -44.6306 -44.5400 -44.5400 -44.5399 -44.5399 -44.5398 -44.5398 -44.5397 -44.5397 -2.5354 -2.5354 -2.5342 -2.5342 -1.4949 -1.4949 -1.4916 -1.4916 -0.0331 -0.0331 -0.0287 -0.0287 0.3413 0.3413 0.3456 0.3456 4.4537 4.4537 4.4592 4.4592 5.3114 5.3114 5.4825 5.4825 5.8919 5.8919 5.9152 5.9152 6.2802 6.2802 6.5400 6.5400 7.4571 7.4571 7.4774 7.4774 7.5330 7.5330 7.7343 7.7343 7.9548 7.9548 8.0534 8.0534 8.3242 8.3242 8.3317 8.3317 8.5249 8.5249 8.5820 8.5820 8.9133 8.9133 8.9652 8.9652 9.5564 9.5564 9.5647 9.5647 9.6203 9.6203 9.6522 9.6522 9.7196 9.7196 9.7397 9.7397 9.7992 9.7992 9.8238 9.8238 9.9813 9.9813 9.9822 9.9822 10.0640 10.0640 10.0868 10.0868 11.0577 11.0577 11.1099 11.1099 11.5003 11.5003 11.5179 11.5179 11.9134 11.9134 11.9477 11.9477 12.3734 12.3734 12.3802 12.3802 12.7282 12.7282 12.7651 12.7651 13.0440 13.0440 13.1778 13.1778 15.3580 15.3580 15.3648 15.3648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9943 0.9943 0.7903 0.7903 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.1279 ev ! total energy = -1352.62425085 Ry Harris-Foulkes estimate = -1352.62425085 Ry estimated scf accuracy < 9.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -926.42887623 Ry hartree contribution = 518.10885523 Ry xc contribution = -249.50353831 Ry ewald contribution = -694.79943558 Ry smearing contrib. (-TS) = -0.00125595 Ry convergence has been achieved in 10 iterations Writing output data file CoTe2.save init_run : 2.72s CPU 2.80s WALL ( 1 calls) electrons : 91.80s CPU 92.57s WALL ( 1 calls) Called by init_run: wfcinit : 2.46s CPU 2.48s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 79.99s CPU 80.58s WALL ( 10 calls) sum_band : 10.41s CPU 10.53s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.05s CPU 0.05s WALL ( 11 calls) newd : 1.40s CPU 1.42s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.26s WALL ( 231 calls) cegterg : 76.07s CPU 76.60s WALL ( 110 calls) Called by sum_band: sum_band:bec : 1.09s CPU 1.09s WALL ( 110 calls) addusdens : 0.30s CPU 0.31s WALL ( 10 calls) Called by *egterg: h_psi : 47.54s CPU 48.04s WALL ( 447 calls) s_psi : 5.24s CPU 5.18s WALL ( 447 calls) g_psi : 0.09s CPU 0.09s WALL ( 326 calls) cdiaghg : 14.76s CPU 14.79s WALL ( 436 calls) cegterg:over : 4.12s CPU 4.07s WALL ( 326 calls) cegterg:upda : 2.91s CPU 2.96s WALL ( 326 calls) cegterg:last : 1.20s CPU 1.20s WALL ( 110 calls) cdiaghg:chol : 0.62s CPU 0.67s WALL ( 436 calls) cdiaghg:inve : 0.53s CPU 0.52s WALL ( 436 calls) cdiaghg:para : 1.13s CPU 1.08s WALL ( 872 calls) Called by h_psi: h_psi:vloc : 36.80s CPU 37.32s WALL ( 447 calls) h_psi:vnl : 10.54s CPU 10.55s WALL ( 447 calls) add_vuspsi : 5.47s CPU 5.47s WALL ( 447 calls) General routines calbec : 6.93s CPU 6.93s WALL ( 557 calls) fft : 0.08s CPU 0.09s WALL ( 205 calls) fftw : 41.99s CPU 42.66s WALL ( 196916 calls) Parallel routines fft_scatter : 25.45s CPU 26.22s WALL ( 197121 calls) PWSCF : 1m40.99s CPU 1m43.86s WALL This run was terminated on: 12: 9:54 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=