Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55: 7 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 60 42 12 2094 1252 196 Max 61 43 13 2097 1271 201 Sum 2161 1541 437 75421 45385 7123 bravais-lattice index = 14 lattice parameter (alat) = 10.7270 a.u. unit-cell volume = 1234.3503 (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)= 10.727030 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 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 S 6.00 32.06500 S( 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: 75421 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 45385 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 332, 106) NL pseudopotentials 1.03 Mb ( 166, 408) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2096) G-vector shells 0.00 Mb ( 451) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.15 Mb ( 332, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 1.32 Mb ( 408, 2, 106) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 87.99874, renormalised to 88.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 45.0 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 8.0 secs total energy = -567.74773338 Ry Harris-Foulkes estimate = -570.18338346 Ry estimated scf accuracy < 2.86084032 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-03, avg # of iterations = 5.9 total cpu time spent up to now is 16.0 secs total energy = -559.48217051 Ry Harris-Foulkes estimate = -580.03311199 Ry estimated scf accuracy < 122.26488683 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-03, avg # of iterations = 4.0 total cpu time spent up to now is 22.5 secs total energy = -569.91368492 Ry Harris-Foulkes estimate = -569.96133836 Ry estimated scf accuracy < 0.25669260 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-04, avg # of iterations = 1.3 total cpu time spent up to now is 25.7 secs total energy = -569.92054439 Ry Harris-Foulkes estimate = -569.92818188 Ry estimated scf accuracy < 0.03067680 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-05, avg # of iterations = 2.3 total cpu time spent up to now is 29.4 secs total energy = -569.92542517 Ry Harris-Foulkes estimate = -569.92577372 Ry estimated scf accuracy < 0.00126978 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-06, avg # of iterations = 4.5 total cpu time spent up to now is 35.0 secs total energy = -569.92593904 Ry Harris-Foulkes estimate = -569.92595158 Ry estimated scf accuracy < 0.00002899 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-08, avg # of iterations = 3.0 total cpu time spent up to now is 40.1 secs total energy = -569.92593869 Ry Harris-Foulkes estimate = -569.92595958 Ry estimated scf accuracy < 0.00006057 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-08, avg # of iterations = 2.0 total cpu time spent up to now is 44.2 secs total energy = -569.92594661 Ry Harris-Foulkes estimate = -569.92594719 Ry estimated scf accuracy < 0.00000146 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-09, avg # of iterations = 2.6 total cpu time spent up to now is 48.5 secs total energy = -569.92594697 Ry Harris-Foulkes estimate = -569.92594701 Ry estimated scf accuracy < 0.00000010 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-10, avg # of iterations = 2.1 total cpu time spent up to now is 52.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5695 PWs) bands (ev): -7.2078 -7.2078 -5.8111 -5.8111 -5.8111 -5.8111 -5.8104 -5.8104 -2.5134 -2.5134 -2.5094 -2.5094 -2.5094 -2.5094 -1.5818 -1.5818 3.3148 3.3148 3.3194 3.3194 3.3194 3.3194 3.6238 3.6238 3.6396 3.6396 3.6396 3.6396 3.7214 3.7214 4.4307 4.4307 4.4307 4.4307 4.5917 4.5917 4.6200 4.6200 4.6200 4.6200 5.8356 5.8356 5.8356 5.8356 5.8749 5.8749 6.1230 6.1230 6.1230 6.1230 6.1406 6.1406 6.1884 6.1884 6.1884 6.1884 7.5871 7.5871 7.6740 7.6740 7.6740 7.6740 7.8856 7.8856 7.8856 7.8856 7.9151 7.9151 8.0349 8.0349 8.0349 8.0349 8.0671 8.0671 8.0671 8.0671 8.1146 8.1146 8.1790 8.1790 9.2570 9.2570 9.2570 9.2570 9.2895 9.2895 10.8520 10.8520 10.9086 10.9086 10.9086 10.9086 10.9787 10.9787 11.4856 11.4856 11.4856 11.4856 12.5148 12.5148 12.5680 12.5680 12.5680 12.5680 14.7997 14.7997 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 0.2500 ( 5662 PWs) bands (ev): -7.0407 -7.0407 -6.0665 -6.0665 -5.7879 -5.7879 -5.7871 -5.7871 -2.4689 -2.4689 -2.4554 -2.4554 -2.4298 -2.4298 -1.7908 -1.7908 2.7101 2.7101 2.9020 2.9020 3.0777 3.0777 3.0960 3.0960 3.6684 3.6684 3.7012 3.7012 4.0649 4.0649 4.5015 4.5015 4.7181 4.7181 4.8180 4.8180 5.1669 5.1669 5.3002 5.3002 5.6209 5.6209 5.6704 5.6704 5.9123 5.9123 6.1677 6.1677 6.1735 6.1735 6.2321 6.2321 6.3494 6.3494 6.9920 6.9920 7.7150 7.7150 7.7684 7.7684 7.8437 7.8437 7.8779 7.8779 7.8931 7.8931 7.9576 7.9576 8.0181 8.0181 8.0288 8.0288 8.0632 8.0632 8.1056 8.1056 8.1517 8.1517 8.1941 8.1941 9.2078 9.2078 9.3230 9.3230 9.3321 9.3321 10.4768 10.4768 10.4865 10.4865 10.6428 10.6428 10.9174 10.9174 11.3274 11.3274 11.5015 11.5015 12.1159 12.1159 12.3260 12.3260 12.4274 12.4274 14.8581 14.8581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5702 PWs) bands (ev): -6.5954 -6.5954 -6.5954 -6.5954 -5.7637 -5.7637 -5.7637 -5.7637 -2.4145 -2.4145 -2.4145 -2.4145 -2.1723 -2.1723 -2.1723 -2.1723 2.5804 2.5804 2.5804 2.5804 2.7282 2.7282 2.7282 2.7282 3.6500 3.6500 3.6500 3.6500 4.5642 4.5642 4.5642 4.5642 4.8094 4.8094 4.8094 4.8094 5.3555 5.3555 5.3555 5.3555 6.0626 6.0626 6.0626 6.0626 6.2545 6.2545 6.2545 6.2545 6.3901 6.3901 6.3901 6.3901 6.6030 6.6030 6.6030 6.6030 7.7638 7.7638 7.7638 7.7638 7.8511 7.8511 7.8511 7.8511 8.0360 8.0360 8.0360 8.0360 8.0812 8.0812 8.0812 8.0812 8.1686 8.1686 8.1686 8.1686 8.2422 8.2422 8.2422 8.2422 9.3785 9.3785 9.3785 9.3785 9.7503 9.7503 9.7503 9.7503 10.0392 10.0392 10.0392 10.0392 11.0250 11.0250 11.0250 11.0250 11.8469 11.8469 11.8469 11.8469 12.0608 12.0608 12.0608 12.0608 14.4385 14.4385 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 ( 5670 PWs) bands (ev): -6.8834 -6.8834 -6.0028 -6.0028 -6.0020 -6.0020 -5.8011 -5.8011 -2.5006 -2.5006 -2.4354 -2.4354 -2.3680 -2.3680 -1.9739 -1.9739 2.4387 2.4387 2.6196 2.6196 3.0753 3.0753 3.1225 3.1225 3.5596 3.5596 3.8580 3.8580 4.0497 4.0497 4.3785 4.3785 4.7442 4.7442 5.1455 5.1455 5.2915 5.2915 5.3971 5.3971 5.7556 5.7556 5.9660 5.9660 5.9886 5.9886 6.2015 6.2015 6.3864 6.3864 6.4544 6.4544 6.4686 6.4686 7.2843 7.2843 7.7773 7.7773 7.8188 7.8188 7.8545 7.8545 7.8969 7.8969 7.9306 7.9306 7.9507 7.9507 8.0105 8.0105 8.0218 8.0218 8.0919 8.0919 8.1283 8.1283 8.1667 8.1667 8.2167 8.2167 9.2258 9.2258 9.2631 9.2631 9.4683 9.4683 10.1647 10.1647 10.3530 10.3530 10.4134 10.4134 10.6583 10.6583 10.8007 10.8007 11.6370 11.6370 12.0360 12.0360 12.0798 12.0798 12.4511 12.4511 14.5497 14.5497 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 ( 5676 PWs) bands (ev): -6.4712 -6.4712 -6.4712 -6.4712 -5.8763 -5.8763 -5.8763 -5.8763 -2.4192 -2.4192 -2.4192 -2.4192 -2.2849 -2.2849 -2.2849 -2.2849 2.4697 2.4697 2.4697 2.4697 2.8521 2.8521 2.8521 2.8521 3.4977 3.4977 3.4977 3.4977 4.5654 4.5654 4.5654 4.5654 5.2063 5.2063 5.2063 5.2063 5.2429 5.2429 5.2429 5.2429 6.0098 6.0098 6.0098 6.0098 6.1770 6.1770 6.1770 6.1770 6.7129 6.7129 6.7129 6.7129 7.0411 7.0411 7.0411 7.0411 7.7547 7.7547 7.7547 7.7547 7.9167 7.9167 7.9167 7.9167 7.9587 7.9587 7.9587 7.9587 8.0501 8.0501 8.0501 8.0501 8.1957 8.1957 8.1957 8.1957 8.2291 8.2291 8.2291 8.2291 9.3111 9.3111 9.3111 9.3111 9.6583 9.6583 9.6583 9.6583 9.9989 9.9989 9.9989 9.9989 10.4426 10.4426 10.4426 10.4426 11.9109 11.9109 11.9109 11.9109 12.2283 12.2283 12.2283 12.2283 14.7421 14.7421 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 0.0006 0.0006 0.0006 0.0006 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 ( 5656 PWs) bands (ev): -6.1691 -6.1691 -6.1691 -6.1691 -6.1690 -6.1690 -6.1690 -6.1690 -2.4042 -2.4042 -2.4042 -2.4042 -2.4033 -2.4033 -2.4033 -2.4033 2.4861 2.4861 2.4861 2.4861 2.4900 2.4900 2.4900 2.4900 4.2748 4.2748 4.2748 4.2748 4.2786 4.2786 4.2786 4.2786 5.1754 5.1754 5.1754 5.1754 5.1769 5.1769 5.1769 5.1769 6.1457 6.1457 6.1457 6.1457 6.1537 6.1537 6.1537 6.1537 7.0709 7.0709 7.0709 7.0709 7.0836 7.0836 7.0836 7.0836 7.8208 7.8208 7.8208 7.8208 7.8633 7.8633 7.8633 7.8633 8.0199 8.0199 8.0199 8.0199 8.0464 8.0464 8.0464 8.0464 8.3096 8.3096 8.3096 8.3096 8.3206 8.3206 8.3206 8.3206 9.4355 9.4355 9.4355 9.4355 9.4463 9.4463 9.4463 9.4463 9.9561 9.9561 9.9561 9.9561 9.9603 9.9603 9.9603 9.9603 11.9680 11.9680 11.9680 11.9680 11.9768 11.9768 11.9768 11.9768 14.6728 14.6745 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 0.0135 0.0135 0.0135 0.0135 0.0100 0.0100 0.0100 0.0100 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 ( 5674 PWs) bands (ev): -6.7380 -6.7380 -5.9751 -5.9751 -5.9671 -5.9671 -5.9670 -5.9670 -2.5315 -2.5315 -2.5308 -2.5308 -2.3342 -2.3342 -2.1539 -2.1539 2.3291 2.3291 2.8143 2.8143 2.8180 2.8180 3.1314 3.1314 3.7746 3.7746 3.7879 3.7879 4.0783 4.0783 4.5793 4.5793 4.5845 4.5845 5.1565 5.1565 5.1643 5.1643 5.4659 5.4659 6.0324 6.0324 6.1087 6.1087 6.1170 6.1170 6.4420 6.4420 6.4536 6.4536 6.4604 6.4604 7.0045 7.0045 7.0432 7.0432 7.8230 7.8230 7.8549 7.8549 7.8571 7.8571 7.9062 7.9062 7.9231 7.9231 7.9365 7.9365 8.0443 8.0443 8.0482 8.0482 8.1336 8.1336 8.1512 8.1512 8.1665 8.1665 8.2306 8.2306 9.1516 9.1516 9.4741 9.4741 9.4755 9.4755 10.0388 10.0388 10.1275 10.1275 10.1363 10.1363 10.5007 10.5007 10.5265 10.5265 11.5521 11.5521 11.8315 11.8315 12.3298 12.3298 12.3466 12.3466 14.2582 14.2582 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 = 0.2500 0.2500-0.5000 ( 5692 PWs) bands (ev): -6.3667 -6.3667 -6.3667 -6.3667 -5.9360 -5.9360 -5.9359 -5.9359 -2.5394 -2.5394 -2.5388 -2.5388 -2.3683 -2.3683 -2.3667 -2.3667 2.4304 2.4304 2.4305 2.4305 3.2073 3.2073 3.2196 3.2196 3.4184 3.4184 3.4251 3.4251 4.6632 4.6632 4.6701 4.6701 4.9221 4.9221 4.9274 4.9274 5.1846 5.1846 5.1922 5.1922 6.2065 6.2065 6.2172 6.2172 6.5498 6.5498 6.5603 6.5603 6.6982 6.6982 6.7026 6.7026 7.0883 7.0883 7.0930 7.0930 7.8086 7.8086 7.8245 7.8245 7.8845 7.8845 7.8920 7.8920 7.9156 7.9156 7.9547 7.9547 7.9838 7.9838 8.0460 8.0460 8.1230 8.1230 8.1337 8.1337 8.2590 8.2590 8.2592 8.2592 9.2749 9.2749 9.2822 9.2822 9.6601 9.6601 9.6611 9.6611 9.8731 9.8731 9.8962 9.8962 10.2491 10.2491 10.2643 10.2643 11.8854 11.8854 11.8920 11.8920 12.2269 12.2269 12.2344 12.2344 14.4728 14.4735 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 0.8595 0.8595 0.5284 0.5284 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 ( 5684 PWs) bands (ev): -6.1296 -6.1296 -6.1295 -6.1295 -6.1295 -6.1295 -6.1295 -6.1295 -2.5519 -2.5519 -2.5518 -2.5518 -2.5515 -2.5515 -2.5507 -2.5507 2.7525 2.7525 2.7577 2.7577 2.7583 2.7583 2.7604 2.7604 4.1247 4.1247 4.1294 4.1294 4.1338 4.1338 4.1382 4.1382 5.0662 5.0662 5.0699 5.0699 5.0699 5.0699 5.0766 5.0766 6.5485 6.5485 6.5501 6.5501 6.5504 6.5504 6.5517 6.5517 7.1121 7.1121 7.1164 7.1164 7.1197 7.1197 7.1327 7.1327 7.8007 7.8007 7.8014 7.8014 7.8408 7.8408 7.8429 7.8429 7.9458 7.9458 7.9459 7.9459 7.9588 7.9588 7.9810 7.9810 8.1494 8.1494 8.1636 8.1636 8.1699 8.1699 8.1800 8.1800 9.2694 9.2694 9.2773 9.2773 9.2875 9.2875 9.3075 9.3075 9.9064 9.9064 9.9223 9.9223 9.9239 9.9239 9.9303 9.9303 12.1624 12.1624 12.1626 12.1626 12.1650 12.1650 12.1678 12.1678 14.5686 14.5690 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 0.3470 0.3470 0.1416 0.1416 0.1279 0.1279 0.0841 0.0841 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 ( 5616 PWs) bands (ev): -6.0881 -6.0881 -6.0879 -6.0879 -6.0879 -6.0879 -6.0879 -6.0879 -2.6939 -2.6939 -2.6939 -2.6939 -2.6939 -2.6939 -2.6928 -2.6928 3.1083 3.1083 3.1215 3.1215 3.1215 3.1215 3.1215 3.1215 3.8613 3.8613 3.8763 3.8763 3.8763 3.8763 3.8763 3.8763 4.9703 4.9703 4.9703 4.9703 4.9703 4.9703 4.9761 4.9761 7.1709 7.1709 7.1709 7.1709 7.1709 7.1709 7.2267 7.2267 7.2702 7.2702 7.2943 7.2943 7.2943 7.2943 7.2943 7.2943 7.6542 7.6542 7.6542 7.6542 7.6542 7.6542 7.7396 7.7396 7.7409 7.7409 7.7723 7.7723 7.7723 7.7723 7.7723 7.7723 7.9738 7.9738 8.0296 8.0296 8.0296 8.0296 8.0296 8.0296 9.0155 9.0155 9.0155 9.0155 9.0155 9.0155 9.0686 9.0686 9.7873 9.7873 9.8269 9.8269 9.8269 9.8269 9.8269 9.8269 12.3034 12.3034 12.3034 12.3034 12.3034 12.3034 12.3086 12.3086 15.1261 15.1262 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 0.9997 0.9997 0.9946 0.9946 0.9946 0.9946 0.9946 0.9946 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 ( 5676 PWs) bands (ev): -6.4714 -6.4714 -6.4714 -6.4714 -5.8758 -5.8758 -5.8757 -5.8757 -2.4637 -2.4637 -2.4627 -2.4627 -2.2368 -2.2368 -2.2344 -2.2344 2.2892 2.2892 2.2905 2.2905 2.9626 2.9626 2.9717 2.9717 3.8596 3.8596 3.8675 3.8675 4.2216 4.2216 4.2359 4.2359 5.1103 5.1103 5.1105 5.1105 5.3537 5.3537 5.3581 5.3581 5.9463 5.9463 5.9677 5.9677 6.2483 6.2483 6.2520 6.2520 6.6321 6.6321 6.6448 6.6448 7.0073 7.0073 7.0112 7.0112 7.8375 7.8375 7.8392 7.8392 7.8799 7.8799 7.8835 7.8835 7.9909 7.9909 7.9971 7.9971 8.0615 8.0615 8.0778 8.0778 8.1389 8.1389 8.1505 8.1505 8.2293 8.2293 8.2649 8.2649 9.3207 9.3207 9.3338 9.3338 9.7751 9.7751 9.7861 9.7861 9.9133 9.9133 9.9287 9.9287 10.6106 10.6106 10.6192 10.6192 11.7897 11.7897 11.8065 11.8065 12.0088 12.0088 12.0191 12.0191 14.6273 14.6315 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 0.9999 0.9999 0.9997 0.9997 0.2421 0.2421 0.0933 0.0933 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 9.8978 ev ! total energy = -569.92594699 Ry Harris-Foulkes estimate = -569.92594699 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -93.11205329 Ry hartree contribution = 129.45019340 Ry xc contribution = -207.86761943 Ry ewald contribution = -398.39554093 Ry smearing contrib. (-TS) = -0.00092673 Ry convergence has been achieved in 10 iterations Writing output data file NiS2.save init_run : 1.86s CPU 1.95s WALL ( 1 calls) electrons : 48.24s CPU 48.78s WALL ( 1 calls) Called by init_run: wfcinit : 1.35s CPU 1.38s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 40.82s CPU 41.26s WALL ( 10 calls) sum_band : 5.86s CPU 5.93s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 1.58s CPU 1.61s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.13s WALL ( 231 calls) cegterg : 38.70s CPU 39.08s WALL ( 110 calls) Called by sum_band: sum_band:bec : 1.52s CPU 1.55s WALL ( 110 calls) addusdens : 0.52s CPU 0.53s WALL ( 10 calls) Called by *egterg: h_psi : 22.20s CPU 22.46s WALL ( 461 calls) s_psi : 3.94s CPU 3.99s WALL ( 461 calls) g_psi : 0.04s CPU 0.04s WALL ( 340 calls) cdiaghg : 9.44s CPU 9.63s WALL ( 450 calls) cegterg:over : 1.61s CPU 1.62s WALL ( 340 calls) cegterg:upda : 1.22s CPU 1.13s WALL ( 340 calls) cegterg:last : 0.44s CPU 0.45s WALL ( 113 calls) cdiaghg:chol : 0.56s CPU 0.59s WALL ( 450 calls) cdiaghg:inve : 0.49s CPU 0.46s WALL ( 450 calls) cdiaghg:para : 0.72s CPU 0.83s WALL ( 900 calls) Called by h_psi: h_psi:vloc : 15.65s CPU 15.82s WALL ( 461 calls) h_psi:vnl : 6.51s CPU 6.57s WALL ( 461 calls) add_vuspsi : 3.72s CPU 3.67s WALL ( 461 calls) General routines calbec : 3.75s CPU 3.85s WALL ( 571 calls) fft : 0.12s CPU 0.10s WALL ( 325 calls) ffts : 0.01s CPU 0.02s WALL ( 84 calls) fftw : 17.19s CPU 17.39s WALL ( 162916 calls) interpolate : 0.04s CPU 0.05s WALL ( 84 calls) Parallel routines fft_scatter : 5.96s CPU 6.05s WALL ( 163325 calls) PWSCF : 53.00s CPU 54.36s WALL This run was terminated on: 20:56: 1 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=