Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:29:17 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 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 62 44 12 2206 1312 204 Max 63 45 13 2210 1328 211 Sum 2233 1597 465 79501 47497 7441 bravais-lattice index = 14 lattice parameter (alat) = 10.9037 a.u. unit-cell volume = 1296.3550 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 236.0000 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)= 10.903719 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 As 5.00 74.92160 As( 1.00) Ni 10.00 58.69340 Ni( 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: 79501 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 47497 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 338, 96) NL pseudopotentials 0.64 Mb ( 169, 248) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2210) G-vector shells 0.00 Mb ( 460) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.98 Mb ( 338, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.73 Mb ( 248, 2, 96) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 79.99718, renormalised to 80.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 32.6 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 5.5 secs total energy = -564.12335278 Ry Harris-Foulkes estimate = -566.40795544 Ry estimated scf accuracy < 2.67538434 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-03, avg # of iterations = 5.1 total cpu time spent up to now is 11.0 secs total energy = -557.64594111 Ry Harris-Foulkes estimate = -575.48894976 Ry estimated scf accuracy < 101.44738091 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-03, avg # of iterations = 3.0 total cpu time spent up to now is 15.3 secs total energy = -566.09691597 Ry Harris-Foulkes estimate = -566.13594967 Ry estimated scf accuracy < 0.13365822 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 1.9 total cpu time spent up to now is 17.9 secs total energy = -566.11578757 Ry Harris-Foulkes estimate = -566.12018494 Ry estimated scf accuracy < 0.00893339 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-05, avg # of iterations = 2.6 total cpu time spent up to now is 21.1 secs total energy = -566.11792196 Ry Harris-Foulkes estimate = -566.11808476 Ry estimated scf accuracy < 0.00067011 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-07, avg # of iterations = 2.7 total cpu time spent up to now is 24.2 secs total energy = -566.11801616 Ry Harris-Foulkes estimate = -566.11802558 Ry estimated scf accuracy < 0.00002108 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-08, avg # of iterations = 2.9 total cpu time spent up to now is 27.5 secs total energy = -566.11802118 Ry Harris-Foulkes estimate = -566.11802155 Ry estimated scf accuracy < 0.00000081 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 3.1 total cpu time spent up to now is 31.1 secs total energy = -566.11802139 Ry Harris-Foulkes estimate = -566.11802140 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-11, avg # of iterations = 2.6 total cpu time spent up to now is 34.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6031 PWs) bands (ev): -4.4968 -4.4968 -1.8518 -1.8518 -1.8518 -1.8518 -1.8476 -1.8476 -0.2296 -0.2296 -0.2276 -0.2276 -0.2276 -0.2276 1.5959 1.5959 4.7150 4.7150 4.7172 4.7172 4.7172 4.7172 5.4387 5.4387 5.5065 5.5065 5.5065 5.5065 5.5820 5.5820 5.7087 5.7087 5.7087 5.7087 6.2508 6.2508 6.2508 6.2508 6.5749 6.5749 6.5749 6.5749 6.6146 6.6146 6.6538 6.6538 6.6538 6.6538 7.5239 7.5239 7.5550 7.5550 7.5767 7.5767 7.5767 7.5767 7.7090 7.7090 7.7090 7.7090 7.8156 7.8156 7.8156 7.8156 7.8533 7.8533 8.1089 8.1089 8.1969 8.1969 8.1969 8.1969 8.2052 8.2052 9.1984 9.1984 9.2997 9.2997 9.2997 9.2997 9.6546 9.6546 9.6546 9.6546 9.6778 9.6778 11.7354 11.7354 12.4594 12.4594 12.4594 12.4594 12.4883 12.4883 13.9621 13.9621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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 ( 5930 PWs) bands (ev): -4.2549 -4.2549 -2.5536 -2.5536 -1.7873 -1.7873 -1.7809 -1.7809 -0.1033 -0.1033 -0.0820 -0.0820 0.1113 0.1113 1.1380 1.1380 4.3030 4.3030 4.3828 4.3828 4.4563 4.4563 4.8568 4.8568 5.3246 5.3246 5.3351 5.3351 5.8894 5.8894 6.0446 6.0446 6.2819 6.2819 6.3079 6.3079 6.4713 6.4713 6.5135 6.5135 6.7481 6.7481 6.8128 6.8128 7.1515 7.1515 7.2026 7.2026 7.4013 7.4013 7.4541 7.4541 7.4953 7.4953 7.6827 7.6827 7.7243 7.7243 7.7783 7.7783 7.8242 7.8242 7.8530 7.8530 7.9135 7.9135 8.0024 8.0024 8.1997 8.1997 8.2343 8.2343 8.5050 8.5050 8.8587 8.8587 9.0131 9.0131 9.9373 9.9373 9.9719 9.9719 9.9894 9.9894 10.0492 10.0492 11.3896 11.3896 12.2549 12.2549 12.6994 12.6994 12.9889 12.9889 13.4281 13.4281 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 0.0007 0.0007 0.0001 0.0001 0.0000 0.0000 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 ( 5942 PWs) bands (ev): -3.5606 -3.5606 -3.5606 -3.5606 -1.7134 -1.7134 -1.7134 -1.7134 0.1479 0.1479 0.1479 0.1479 0.3898 0.3898 0.3898 0.3898 3.9124 3.9124 3.9124 3.9124 4.6934 4.6934 4.6934 4.6934 5.1548 5.1548 5.1548 5.1548 6.1178 6.1178 6.1178 6.1178 6.3056 6.3056 6.3056 6.3056 6.9287 6.9287 6.9287 6.9287 6.9714 6.9714 6.9714 6.9714 7.0846 7.0846 7.0846 7.0846 7.4499 7.4499 7.4499 7.4499 7.6160 7.6160 7.6160 7.6160 7.7672 7.7672 7.7672 7.7672 7.8971 7.8971 7.8971 7.8971 8.1967 8.1967 8.1967 8.1967 8.2891 8.2891 8.2891 8.2891 8.7581 8.7581 8.7581 8.7581 9.1931 9.1931 9.1931 9.1931 10.4668 10.4668 10.4668 10.4668 11.1268 11.1268 11.1268 11.1268 12.0341 12.0341 12.0341 12.0341 13.4955 13.4955 13.4955 13.4955 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 0.0000 0.0000 0.0000 0.0000 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 ( 5942 PWs) bands (ev): -4.0179 -4.0179 -2.3948 -2.3948 -2.3901 -2.3901 -1.8050 -1.8050 -0.0937 -0.0937 0.0630 0.0630 0.2364 0.2364 0.7926 0.7926 4.0633 4.0633 4.1669 4.1669 4.7237 4.7237 5.0142 5.0142 5.1463 5.1463 5.4686 5.4686 5.5035 5.5035 5.9225 5.9225 6.2666 6.2666 6.5273 6.5273 6.5465 6.5465 6.7019 6.7019 6.7488 6.7488 6.8839 6.8839 7.0960 7.0960 7.3946 7.3946 7.5344 7.5344 7.5885 7.5885 7.6575 7.6575 7.6962 7.6962 7.7402 7.7402 7.8186 7.8186 7.8790 7.8790 7.9210 7.9210 8.0580 8.0580 8.1491 8.1491 8.3752 8.3752 8.4079 8.4079 8.4684 8.4684 8.7658 8.7658 9.2079 9.2079 9.8061 9.8061 10.1831 10.1831 10.4453 10.4453 10.6126 10.6126 11.6762 11.6762 11.8026 11.8026 12.2437 12.2437 12.4977 12.4977 12.9642 12.9642 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 0.9163 0.9163 0.0000 0.0000 0.0000 0.0000 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 ( 5984 PWs) bands (ev): -3.3425 -3.3425 -3.3425 -3.3425 -2.0332 -2.0332 -2.0332 -2.0332 0.1782 0.1782 0.1782 0.1782 0.2445 0.2445 0.2445 0.2445 4.3881 4.3881 4.3881 4.3881 4.4167 4.4167 4.4167 4.4167 4.8919 4.8919 4.8919 4.8919 6.0381 6.0381 6.0381 6.0381 6.5614 6.5614 6.5614 6.5614 6.8519 6.8519 6.8519 6.8519 6.9921 6.9921 6.9921 6.9921 7.1542 7.1542 7.1542 7.1542 7.6380 7.6380 7.6380 7.6380 7.6950 7.6950 7.6950 7.6950 7.8072 7.8072 7.8072 7.8072 7.9190 7.9190 7.9190 7.9190 8.2622 8.2622 8.2622 8.2622 8.4398 8.4398 8.4398 8.4398 9.0830 9.0830 9.0830 9.0830 9.3068 9.3068 9.3068 9.3068 10.7336 10.7336 10.7336 10.7336 10.9265 10.9265 10.9265 10.9265 11.8785 11.8785 11.8785 11.8785 12.3039 12.3039 12.3039 12.3039 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 0.0000 0.0000 0.0000 0.0000 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 ( 5912 PWs) bands (ev): -2.7477 -2.7477 -2.7477 -2.7477 -2.7470 -2.7470 -2.7470 -2.7470 0.1967 0.1967 0.1967 0.1967 0.2007 0.2007 0.2007 0.2007 4.1096 4.1096 4.1096 4.1096 4.1275 4.1275 4.1275 4.1275 5.7794 5.7794 5.7794 5.7794 5.7901 5.7901 5.7901 5.7901 6.8458 6.8458 6.8458 6.8458 6.8521 6.8521 6.8521 6.8521 7.3084 7.3084 7.3084 7.3084 7.3311 7.3311 7.3311 7.3311 7.5555 7.5555 7.5555 7.5555 7.5822 7.5822 7.5822 7.5822 7.8793 7.8793 7.8793 7.8793 7.8894 7.8894 7.8894 7.8894 8.2489 8.2489 8.2489 8.2489 8.2635 8.2635 8.2635 8.2635 9.1999 9.1999 9.1999 9.1999 9.2123 9.2123 9.2123 9.2123 11.3389 11.3389 11.3389 11.3389 11.3897 11.3897 11.3897 11.3897 11.6279 11.6279 11.6279 11.6279 11.6560 11.6560 11.6560 11.6560 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 0.0000 0.0000 0.0000 0.0000 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 ( 5950 PWs) bands (ev): -3.7870 -3.7870 -2.3005 -2.3005 -2.2618 -2.2618 -2.2603 -2.2603 -0.1615 -0.1615 -0.1604 -0.1604 0.3321 0.3321 0.4633 0.4633 4.1797 4.1797 4.2986 4.2986 4.3057 4.3057 5.1326 5.1326 5.4941 5.4941 5.5280 5.5280 5.8524 5.8524 6.1265 6.1265 6.1422 6.1422 6.3810 6.3810 6.3854 6.3854 6.9361 6.9361 6.9819 6.9819 6.9860 6.9860 7.3711 7.3711 7.3961 7.3961 7.5369 7.5369 7.6787 7.6787 7.6816 7.6816 7.7297 7.7297 7.7831 7.7831 7.8136 7.8136 7.8537 7.8537 8.0278 8.0278 8.0336 8.0336 8.1060 8.1060 8.2815 8.2815 8.4004 8.4004 8.4166 8.4166 8.8856 8.8856 9.2856 9.2856 9.3075 9.3075 10.4021 10.4021 11.1523 11.1523 11.1610 11.1610 11.6523 11.6523 11.7304 11.7304 11.7311 11.7311 12.6573 12.6573 12.7140 12.7140 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 0.0000 0.0000 0.0000 0.0000 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 ( 5964 PWs) bands (ev): -3.1383 -3.1383 -3.1380 -3.1380 -2.1314 -2.1314 -2.1307 -2.1307 -0.2885 -0.2885 -0.2875 -0.2875 0.2445 0.2445 0.2481 0.2481 4.1755 4.1755 4.1822 4.1822 4.7701 4.7701 4.7940 4.7940 5.3459 5.3459 5.3555 5.3555 6.1111 6.1111 6.1164 6.1164 6.6062 6.6062 6.6071 6.6071 6.8461 6.8461 6.8617 6.8617 7.0833 7.0833 7.1183 7.1183 7.3398 7.3398 7.3615 7.3615 7.6298 7.6298 7.6419 7.6419 7.7264 7.7264 7.7385 7.7385 7.8461 7.8461 7.8538 7.8538 7.9590 7.9590 7.9696 7.9696 8.1769 8.1769 8.1850 8.1850 8.4352 8.4352 8.4418 8.4418 8.7370 8.7370 8.7388 8.7388 9.1824 9.1824 9.1930 9.1930 10.6868 10.6868 10.7034 10.7034 11.3473 11.3473 11.3874 11.3874 11.5891 11.5891 11.6135 11.6135 12.3623 12.3623 12.3691 12.3691 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 0.0000 0.0000 0.0000 0.0000 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 ( 5952 PWs) bands (ev): -2.6102 -2.6102 -2.6101 -2.6101 -2.6099 -2.6099 -2.6090 -2.6090 -0.2176 -0.2176 -0.2170 -0.2170 -0.2163 -0.2163 -0.2126 -0.2126 4.4982 4.4982 4.5172 4.5172 4.5235 4.5235 4.5261 4.5261 5.8878 5.8878 5.9000 5.9000 5.9067 5.9067 5.9121 5.9121 6.9047 6.9047 6.9266 6.9266 6.9280 6.9280 6.9430 6.9430 7.4088 7.4088 7.4199 7.4199 7.4565 7.4565 7.4571 7.4571 7.6538 7.6538 7.6588 7.6588 7.6592 7.6592 7.6821 7.6821 7.7925 7.7925 7.7998 7.7998 7.8120 7.8120 7.8371 7.8371 8.2096 8.2096 8.2322 8.2322 8.2503 8.2503 8.2740 8.2740 9.1641 9.1641 9.1790 9.1790 9.1838 9.1838 9.1860 9.1860 10.5242 10.5242 10.5245 10.5245 10.5276 10.5276 10.5514 10.5514 11.9575 11.9575 11.9771 11.9771 11.9954 11.9954 12.0327 12.0327 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 0.0000 0.0000 0.0000 0.0000 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 ( 5904 PWs) bands (ev): -2.4340 -2.4340 -2.4340 -2.4340 -2.4340 -2.4340 -2.4323 -2.4323 -0.6223 -0.6223 -0.6223 -0.6223 -0.6223 -0.6223 -0.6180 -0.6180 4.8011 4.8011 4.8318 4.8318 4.8318 4.8318 4.8318 4.8318 6.2054 6.2054 6.2169 6.2169 6.2169 6.2169 6.2169 6.2169 6.6558 6.6558 6.7235 6.7235 6.7235 6.7235 6.7235 6.7235 7.4799 7.4799 7.4799 7.4799 7.4799 7.4799 7.5627 7.5627 7.5838 7.5838 7.6063 7.6063 7.6063 7.6063 7.6063 7.6063 7.8097 7.8097 7.8556 7.8556 7.8556 7.8556 7.8556 7.8556 8.7527 8.7527 8.7527 8.7527 8.7527 8.7527 8.9038 8.9038 9.2955 9.2955 9.3571 9.3571 9.3571 9.3571 9.3571 9.3571 9.6695 9.6695 9.6695 9.6695 9.6695 9.6695 9.7006 9.7006 11.7079 11.7079 11.7079 11.7079 11.7079 11.7079 11.7528 11.7528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2500 ( 5984 PWs) bands (ev): -3.3433 -3.3433 -3.3430 -3.3430 -2.0275 -2.0275 -2.0268 -2.0268 -0.0257 -0.0257 -0.0250 -0.0250 0.4788 0.4788 0.4845 0.4845 3.7901 3.7901 3.7928 3.7928 4.8196 4.8196 4.8755 4.8755 5.3894 5.3894 5.3909 5.3909 5.7123 5.7123 5.7608 5.7608 6.6544 6.6544 6.6596 6.6596 6.7330 6.7330 6.7560 6.7560 6.9487 6.9487 6.9631 6.9631 7.1908 7.1908 7.2095 7.2095 7.5090 7.5090 7.5451 7.5451 7.7153 7.7153 7.7264 7.7264 7.8283 7.8283 7.8480 7.8480 7.9275 7.9275 7.9387 7.9387 8.2781 8.2781 8.2907 8.2907 8.4289 8.4289 8.4525 8.4525 8.8790 8.8790 8.8838 8.8838 9.2045 9.2045 9.2096 9.2096 10.6990 10.6990 10.7187 10.7187 11.1946 11.1946 11.2057 11.2057 11.9244 11.9244 11.9838 11.9838 12.7238 12.7238 12.7834 12.7834 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.8386 ev ! total energy = -566.11802139 Ry Harris-Foulkes estimate = -566.11802140 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -103.54373958 Ry hartree contribution = 130.74406017 Ry xc contribution = -259.22509544 Ry ewald contribution = -334.09313736 Ry smearing contrib. (-TS) = -0.00010917 Ry convergence has been achieved in 9 iterations Writing output data file NiAs2.save init_run : 1.35s CPU 1.45s WALL ( 1 calls) electrons : 31.30s CPU 31.72s WALL ( 1 calls) Called by init_run: wfcinit : 1.13s CPU 1.17s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 26.90s CPU 27.23s WALL ( 9 calls) sum_band : 3.72s CPU 3.77s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.63s CPU 0.66s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.08s WALL ( 209 calls) cegterg : 25.98s CPU 26.23s WALL ( 99 calls) Called by sum_band: sum_band:bec : 0.54s CPU 0.55s WALL ( 99 calls) addusdens : 0.29s CPU 0.29s WALL ( 9 calls) Called by *egterg: h_psi : 15.98s CPU 16.21s WALL ( 396 calls) s_psi : 1.66s CPU 1.63s WALL ( 396 calls) g_psi : 0.04s CPU 0.04s WALL ( 286 calls) cdiaghg : 6.10s CPU 6.18s WALL ( 385 calls) cegterg:over : 1.20s CPU 1.20s WALL ( 286 calls) cegterg:upda : 0.87s CPU 0.86s WALL ( 286 calls) cegterg:last : 0.36s CPU 0.35s WALL ( 102 calls) cdiaghg:chol : 0.39s CPU 0.38s WALL ( 385 calls) cdiaghg:inve : 0.24s CPU 0.28s WALL ( 385 calls) cdiaghg:para : 0.49s CPU 0.49s WALL ( 770 calls) Called by h_psi: h_psi:vloc : 12.88s CPU 13.08s WALL ( 396 calls) h_psi:vnl : 3.03s CPU 3.07s WALL ( 396 calls) add_vuspsi : 1.58s CPU 1.58s WALL ( 396 calls) General routines calbec : 1.93s CPU 1.99s WALL ( 495 calls) fft : 0.10s CPU 0.10s WALL ( 294 calls) ffts : 0.02s CPU 0.02s WALL ( 76 calls) fftw : 14.14s CPU 14.42s WALL ( 132580 calls) interpolate : 0.04s CPU 0.04s WALL ( 76 calls) Parallel routines fft_scatter : 4.78s CPU 4.91s WALL ( 132950 calls) PWSCF : 35.03s CPU 36.24s WALL This run was terminated on: 20:29:53 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=