Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8: 5:47 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 23 6 1215 717 110 Max 34 24 7 1220 742 117 Sum 2385 1693 489 87655 52515 8217 bravais-lattice index = 14 lattice parameter (alat) = 11.2682 a.u. unit-cell volume = 1430.7676 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 88.00 number of Kohn-Sham states= 106 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)= 11.268247 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Se 6.00 78.96000 Se( 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: 87655 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 52515 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 192, 106) NL pseudopotentials 0.36 Mb ( 96, 248) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1219) G-vector shells 0.00 Mb ( 380) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.24 Mb ( 192, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.80 Mb ( 248, 2, 106) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 87.99840, renormalised to 88.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 33.9 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 8.0 secs total energy = -566.12265457 Ry Harris-Foulkes estimate = -569.47733724 Ry estimated scf accuracy < 3.88563859 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-03, avg # of iterations = 6.4 total cpu time spent up to now is 17.1 secs total energy = -556.40218448 Ry Harris-Foulkes estimate = -582.96705657 Ry estimated scf accuracy < 151.61926741 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-03, avg # of iterations = 3.0 total cpu time spent up to now is 23.2 secs total energy = -569.02602757 Ry Harris-Foulkes estimate = -569.06497254 Ry estimated scf accuracy < 0.32452334 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-04, avg # of iterations = 1.1 total cpu time spent up to now is 26.7 secs total energy = -569.00723193 Ry Harris-Foulkes estimate = -569.03479315 Ry estimated scf accuracy < 0.12189453 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-04, avg # of iterations = 1.2 total cpu time spent up to now is 30.0 secs total energy = -569.01917577 Ry Harris-Foulkes estimate = -569.01944850 Ry estimated scf accuracy < 0.00079713 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-07, avg # of iterations = 4.4 total cpu time spent up to now is 37.7 secs total energy = -569.02002416 Ry Harris-Foulkes estimate = -569.02014736 Ry estimated scf accuracy < 0.00032907 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-07, avg # of iterations = 1.4 total cpu time spent up to now is 41.0 secs total energy = -569.02007280 Ry Harris-Foulkes estimate = -569.02009427 Ry estimated scf accuracy < 0.00009237 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 2.1 total cpu time spent up to now is 44.9 secs total energy = -569.02008600 Ry Harris-Foulkes estimate = -569.02008701 Ry estimated scf accuracy < 0.00000406 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-09, avg # of iterations = 3.8 total cpu time spent up to now is 50.2 secs total energy = -569.02008751 Ry Harris-Foulkes estimate = -569.02008758 Ry estimated scf accuracy < 0.00000018 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-10, avg # of iterations = 2.2 total cpu time spent up to now is 54.2 secs total energy = -569.02008750 Ry Harris-Foulkes estimate = -569.02008755 Ry estimated scf accuracy < 0.00000014 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-10, avg # of iterations = 1.9 total cpu time spent up to now is 57.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6619 PWs) bands (ev): -6.7373 -6.7373 -5.1111 -5.1111 -5.1111 -5.1111 -5.1087 -5.1087 -3.3208 -3.3208 -3.3195 -3.3195 -3.3195 -3.3195 -2.3910 -2.3910 3.4937 3.4937 3.5049 3.5049 3.5049 3.5049 3.8374 3.8374 3.9270 3.9270 3.9270 3.9270 4.2392 4.2392 4.4373 4.4373 4.4373 4.4373 4.7178 4.7178 4.7178 4.7178 5.0079 5.0079 5.8207 5.8207 5.8207 5.8207 5.8583 5.8583 6.0937 6.0937 6.0937 6.0937 6.7825 6.7825 6.9063 6.9063 6.9063 6.9063 7.4386 7.4386 7.5069 7.5069 7.5069 7.5069 7.6431 7.6431 7.6431 7.6431 7.7015 7.7015 7.7601 7.7601 7.7601 7.7601 7.8728 7.8728 7.8766 7.8766 7.8766 7.8766 7.9236 7.9236 8.7743 8.7743 8.7743 8.7743 8.8108 8.8108 9.7297 9.7297 10.5659 10.5659 10.5659 10.5659 10.5860 10.5860 11.2628 11.2628 11.2628 11.2628 11.5138 11.5138 11.8209 11.8209 11.8209 11.8209 13.8697 13.8697 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 0.0009 0.0009 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 ( 6595 PWs) bands (ev): -6.5617 -6.5617 -5.4533 -5.4533 -5.0869 -5.0869 -5.0846 -5.0846 -3.2700 -3.2700 -3.2287 -3.2287 -3.2256 -3.2256 -2.5799 -2.5799 3.1342 3.1342 3.1529 3.1529 3.1602 3.1602 3.6502 3.6502 3.7255 3.7255 3.8664 3.8664 4.5127 4.5127 4.7758 4.7758 4.8759 4.8759 5.0210 5.0210 5.0741 5.0741 5.5807 5.5807 5.6864 5.6864 5.8426 5.8426 5.9467 5.9467 6.1485 6.1485 6.3025 6.3025 6.5150 6.5150 6.6073 6.6073 7.2177 7.2177 7.5214 7.5214 7.6016 7.6016 7.6250 7.6250 7.6690 7.6690 7.6965 7.6965 7.7403 7.7403 7.7743 7.7743 7.7914 7.7914 7.8624 7.8624 7.9061 7.9061 7.9632 7.9632 7.9983 7.9983 8.8016 8.8016 8.8651 8.8651 8.8992 8.8992 9.8096 9.8096 10.1886 10.1886 10.3851 10.3851 10.6550 10.6550 10.8278 10.8278 10.9555 10.9555 11.3576 11.3576 11.4786 11.4786 11.6372 11.6372 14.2852 14.2852 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 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 ( 6528 PWs) bands (ev): -6.0779 -6.0779 -6.0779 -6.0779 -5.0607 -5.0607 -5.0607 -5.0607 -3.1894 -3.1894 -3.1894 -3.1894 -2.9522 -2.9522 -2.9522 -2.9522 2.8359 2.8359 2.8359 2.8359 3.2320 3.2320 3.2320 3.2320 3.7549 3.7549 3.7549 3.7549 4.9773 4.9773 4.9773 4.9773 5.0273 5.0273 5.0273 5.0273 5.7566 5.7566 5.7566 5.7566 5.9769 5.9769 5.9769 5.9769 6.1345 6.1345 6.1345 6.1345 6.3733 6.3733 6.3733 6.3733 6.7188 6.7188 6.7188 6.7188 7.5117 7.5117 7.5117 7.5117 7.6640 7.6640 7.6640 7.6640 7.7726 7.7726 7.7726 7.7726 7.8275 7.8275 7.8275 7.8275 7.9724 7.9724 7.9724 7.9724 8.0247 8.0247 8.0247 8.0247 9.1911 9.1911 9.1911 9.1911 9.2232 9.2232 9.2232 9.2232 9.9640 9.9640 9.9640 9.9640 10.7175 10.7175 10.7175 10.7175 10.9781 10.9781 10.9781 10.9781 11.3079 11.3079 11.3079 11.3079 14.0366 14.0366 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 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 ( 6568 PWs) bands (ev): -6.3938 -6.3938 -5.3753 -5.3753 -5.3728 -5.3728 -5.1060 -5.1060 -3.2778 -3.2778 -3.1990 -3.1990 -3.1417 -3.1417 -2.7399 -2.7399 2.8681 2.8681 2.8863 2.8863 3.3410 3.3410 3.6483 3.6483 3.7524 3.7524 4.0578 4.0578 4.1316 4.1316 4.4990 4.4990 5.0955 5.0955 5.4511 5.4511 5.5603 5.5603 5.6658 5.6658 5.7936 5.7936 5.9976 5.9976 6.0881 6.0881 6.1973 6.1973 6.4135 6.4135 6.5630 6.5630 6.5832 6.5832 7.3596 7.3596 7.5387 7.5387 7.5831 7.5831 7.6385 7.6385 7.6739 7.6739 7.6938 7.6938 7.7409 7.7409 7.7626 7.7626 7.8079 7.8079 7.9033 7.9033 7.9340 7.9340 7.9579 7.9579 8.0178 8.0178 8.8526 8.8526 8.9258 8.9258 9.1001 9.1001 9.7846 9.7846 9.9274 9.9274 9.9457 9.9457 10.3746 10.3746 10.5797 10.5797 10.8884 10.8884 11.2253 11.2253 11.3374 11.3374 11.7180 11.7180 14.0886 14.0886 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 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 ( 6582 PWs) bands (ev): -5.9379 -5.9379 -5.9379 -5.9379 -5.2113 -5.2113 -5.2113 -5.2113 -3.1760 -3.1760 -3.1760 -3.1760 -3.0353 -3.0353 -3.0353 -3.0353 3.0220 3.0220 3.0220 3.0220 3.0826 3.0826 3.0826 3.0826 3.5823 3.5823 3.5823 3.5823 4.9025 4.9025 4.9025 4.9025 5.5742 5.5742 5.5742 5.5742 5.6718 5.6718 5.6718 5.6718 5.9889 5.9889 5.9889 5.9889 6.0581 6.0581 6.0581 6.0581 6.7062 6.7062 6.7062 6.7062 6.9762 6.9762 6.9762 6.9762 7.4811 7.4811 7.4811 7.4811 7.6377 7.6377 7.6377 7.6377 7.7325 7.7325 7.7325 7.7325 7.8022 7.8022 7.8022 7.8022 7.9747 7.9747 7.9747 7.9747 8.0110 8.0110 8.0110 8.0110 9.0546 9.0546 9.0546 9.0546 9.2581 9.2581 9.2581 9.2581 9.8367 9.8367 9.8367 9.8367 10.0639 10.0639 10.0639 10.0639 11.0655 11.0655 11.0655 11.0655 11.5890 11.5890 11.5890 11.5890 14.3692 14.3692 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 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 ( 6536 PWs) bands (ev): -5.5825 -5.5825 -5.5825 -5.5825 -5.5819 -5.5819 -5.5819 -5.5819 -3.1351 -3.1351 -3.1351 -3.1351 -3.1331 -3.1331 -3.1331 -3.1331 2.8529 2.8529 2.8529 2.8529 2.8790 2.8790 2.8790 2.8790 4.4780 4.4780 4.4780 4.4780 4.5062 4.5062 4.5062 4.5062 5.6315 5.6315 5.6315 5.6315 5.6403 5.6403 5.6403 5.6403 6.1221 6.1221 6.1221 6.1221 6.1244 6.1244 6.1244 6.1244 6.8410 6.8410 6.8410 6.8410 6.8449 6.8449 6.8449 6.8449 7.5543 7.5543 7.5543 7.5543 7.5907 7.5907 7.5907 7.5907 7.8002 7.8002 7.8002 7.8002 7.8220 7.8220 7.8220 7.8220 8.0327 8.0327 8.0327 8.0327 8.0436 8.0436 8.0436 8.0436 9.3033 9.3033 9.3033 9.3033 9.3356 9.3356 9.3356 9.3356 9.6335 9.6335 9.6335 9.6335 9.6517 9.6517 9.6517 9.6517 11.1753 11.1753 11.1753 11.1753 11.2186 11.2186 11.2186 11.2186 14.2684 14.2690 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 0.5267 0.5267 0.5267 0.5267 0.2256 0.2256 0.2256 0.2256 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 ( 6571 PWs) bands (ev): -6.2356 -6.2356 -5.3431 -5.3431 -5.3227 -5.3227 -5.3217 -5.3217 -3.2887 -3.2887 -3.2884 -3.2884 -3.0842 -3.0842 -2.8992 -2.8992 2.7826 2.7826 3.0606 3.0606 3.0679 3.0679 3.6535 3.6535 3.9703 3.9703 4.0335 4.0335 4.1951 4.1951 4.8553 4.8553 4.9404 4.9404 5.4390 5.4390 5.4767 5.4767 5.8915 5.8915 6.0415 6.0415 6.0453 6.0453 6.1544 6.1544 6.3864 6.3864 6.3875 6.3875 6.4605 6.4605 6.9749 6.9749 7.0648 7.0648 7.5583 7.5583 7.5878 7.5878 7.6125 7.6125 7.6554 7.6554 7.6586 7.6586 7.6703 7.6703 7.8343 7.8343 7.8599 7.8599 7.8861 7.8861 7.9507 7.9507 7.9709 7.9709 8.0187 8.0187 8.7829 8.7829 9.2808 9.2808 9.2860 9.2860 9.5868 9.5868 9.7561 9.7561 9.7689 9.7689 10.3838 10.3838 10.4308 10.4308 10.5676 10.5676 10.9789 10.9789 11.4976 11.4976 11.6179 11.6179 13.7934 13.7934 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 0.9717 0.9717 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 6566 PWs) bands (ev): -5.8159 -5.8159 -5.8155 -5.8155 -5.2816 -5.2816 -5.2812 -5.2812 -3.2857 -3.2857 -3.2853 -3.2853 -3.0960 -3.0960 -3.0939 -3.0939 2.8304 2.8304 2.8405 2.8405 3.3766 3.3766 3.4212 3.4212 3.7775 3.7775 3.8021 3.8021 4.9849 4.9849 5.0445 5.0445 5.2553 5.2553 5.2752 5.2752 5.6315 5.6315 5.6365 5.6365 6.0644 6.0644 6.0868 6.0868 6.4355 6.4355 6.4494 6.4494 6.5975 6.5975 6.5986 6.5986 6.9647 6.9647 6.9875 6.9875 7.5409 7.5409 7.5448 7.5448 7.6255 7.6255 7.6300 7.6300 7.6495 7.6495 7.6889 7.6889 7.7255 7.7255 7.8036 7.8036 7.8850 7.8850 7.8881 7.8881 8.0327 8.0327 8.0384 8.0384 8.9630 8.9630 8.9641 8.9641 9.4363 9.4363 9.4689 9.4689 9.6207 9.6207 9.6357 9.6357 10.1932 10.1932 10.1999 10.1999 11.0123 11.0123 11.0486 11.0486 11.3208 11.3208 11.3879 11.3879 14.0455 14.0456 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 0.7402 0.7402 0.4857 0.4857 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 ( 6572 PWs) bands (ev): -5.5261 -5.5261 -5.5261 -5.5261 -5.5259 -5.5259 -5.5251 -5.5251 -3.2711 -3.2711 -3.2709 -3.2709 -3.2704 -3.2704 -3.2682 -3.2682 3.0493 3.0493 3.0800 3.0800 3.0895 3.0895 3.0947 3.0947 4.4397 4.4397 4.4708 4.4708 4.4755 4.4755 4.5001 4.5001 5.5228 5.5228 5.5255 5.5255 5.5415 5.5415 5.5889 5.5889 6.3444 6.3444 6.3686 6.3686 6.3778 6.3778 6.3926 6.3926 6.8906 6.8906 6.8970 6.8970 6.8973 6.8973 6.9026 6.9026 7.5196 7.5196 7.5318 7.5318 7.5668 7.5668 7.5756 7.5756 7.6997 7.6997 7.7044 7.7044 7.7146 7.7146 7.7577 7.7577 7.8863 7.8863 7.8891 7.8891 7.8961 7.8961 7.9187 7.9187 8.9296 8.9296 8.9394 8.9394 8.9405 8.9405 8.9627 8.9627 9.9267 9.9267 9.9299 9.9299 9.9503 9.9503 9.9735 9.9735 11.1949 11.1949 11.2458 11.2458 11.2530 11.2530 11.2698 11.2698 14.1171 14.1172 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 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 ( 6704 PWs) bands (ev): -5.4641 -5.4641 -5.4641 -5.4641 -5.4641 -5.4641 -5.4629 -5.4629 -3.4086 -3.4086 -3.4086 -3.4086 -3.4086 -3.4086 -3.4056 -3.4056 3.2856 3.2856 3.3487 3.3487 3.3487 3.3487 3.3487 3.3487 4.3405 4.3405 4.3964 4.3964 4.3964 4.3964 4.3964 4.3964 5.3763 5.3763 5.3763 5.3763 5.3763 5.3763 5.4417 5.4417 6.8042 6.8042 6.8042 6.8042 6.8042 6.8042 7.0023 7.0023 7.1249 7.1249 7.2408 7.2408 7.2408 7.2408 7.2408 7.2408 7.3463 7.3463 7.3463 7.3463 7.3463 7.3463 7.4034 7.4034 7.5098 7.5098 7.5098 7.5098 7.5098 7.5098 7.5147 7.5147 7.6978 7.6978 7.7648 7.7648 7.7648 7.7648 7.7648 7.7648 8.5959 8.5959 8.5959 8.5959 8.5959 8.5959 8.6452 8.6452 9.9440 9.9440 9.9440 9.9440 9.9440 9.9440 9.9753 9.9753 11.2255 11.2255 11.2703 11.2703 11.2703 11.2703 11.2703 11.2703 14.5687 14.5687 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 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 ( 6582 PWs) bands (ev): -5.9387 -5.9387 -5.9383 -5.9383 -5.2095 -5.2095 -5.2090 -5.2090 -3.2226 -3.2226 -3.2224 -3.2224 -2.9879 -2.9879 -2.9852 -2.9852 2.6353 2.6353 2.6402 2.6402 3.3843 3.3843 3.4483 3.4483 3.9766 3.9766 3.9839 3.9839 4.4700 4.4700 4.5862 4.5862 5.4527 5.4527 5.4767 5.4767 5.6352 5.6352 5.7112 5.7112 5.9454 5.9454 6.0449 6.0449 6.2016 6.2016 6.2278 6.2278 6.5442 6.5442 6.5453 6.5453 6.9085 6.9085 6.9304 6.9304 7.5993 7.5993 7.6007 7.6007 7.6317 7.6317 7.6542 7.6542 7.7153 7.7153 7.7434 7.7434 7.8111 7.8111 7.8134 7.8134 7.9277 7.9277 7.9417 7.9417 8.0123 8.0123 8.0459 8.0459 9.0839 9.0839 9.0881 9.0881 9.4231 9.4231 9.4344 9.4344 9.7874 9.7874 9.8439 9.8439 10.3616 10.3616 10.4007 10.4007 10.9430 10.9430 11.0144 11.0144 11.0706 11.0706 11.1836 11.1836 14.2348 14.2354 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.6349 ev ! total energy = -569.02008752 Ry Harris-Foulkes estimate = -569.02008752 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -105.35280625 Ry hartree contribution = 134.61327879 Ry xc contribution = -218.68155032 Ry ewald contribution = -379.59827228 Ry smearing contrib. (-TS) = -0.00073747 Ry convergence has been achieved in 11 iterations Writing output data file NiSe2.save init_run : 2.29s CPU 2.43s WALL ( 1 calls) electrons : 52.78s CPU 53.51s WALL ( 1 calls) Called by init_run: wfcinit : 1.58s CPU 1.64s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 45.93s CPU 46.48s WALL ( 11 calls) sum_band : 6.10s CPU 6.20s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.05s CPU 0.07s WALL ( 12 calls) newd : 0.64s CPU 0.66s WALL ( 12 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.06s WALL ( 253 calls) cegterg : 45.28s CPU 45.76s WALL ( 121 calls) Called by sum_band: sum_band:bec : 0.69s CPU 0.68s WALL ( 121 calls) addusdens : 0.20s CPU 0.20s WALL ( 11 calls) Called by *egterg: h_psi : 26.49s CPU 26.96s WALL ( 465 calls) s_psi : 1.69s CPU 1.74s WALL ( 465 calls) g_psi : 0.04s CPU 0.02s WALL ( 333 calls) cdiaghg : 14.37s CPU 14.43s WALL ( 454 calls) cegterg:over : 1.73s CPU 1.69s WALL ( 333 calls) cegterg:upda : 0.85s CPU 0.86s WALL ( 333 calls) cegterg:last : 0.38s CPU 0.37s WALL ( 122 calls) cdiaghg:chol : 0.54s CPU 0.57s WALL ( 454 calls) cdiaghg:inve : 0.38s CPU 0.40s WALL ( 454 calls) cdiaghg:para : 1.06s CPU 1.05s WALL ( 908 calls) Called by h_psi: h_psi:vloc : 23.01s CPU 23.46s WALL ( 465 calls) h_psi:vnl : 3.44s CPU 3.46s WALL ( 465 calls) add_vuspsi : 1.68s CPU 1.69s WALL ( 465 calls) General routines calbec : 2.37s CPU 2.41s WALL ( 586 calls) fft : 0.16s CPU 0.17s WALL ( 356 calls) ffts : 0.04s CPU 0.03s WALL ( 92 calls) fftw : 26.69s CPU 27.20s WALL ( 165096 calls) interpolate : 0.07s CPU 0.07s WALL ( 92 calls) Parallel routines fft_scatter : 20.73s CPU 21.29s WALL ( 165544 calls) PWSCF : 0m59.40s CPU 1m 1.29s WALL This run was terminated on: 8: 6:48 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=