Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:57 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 55 39 11 1877 1119 167 Max 56 40 13 1882 1140 169 Sum 2009 1433 405 67691 40651 6043 bravais-lattice index = 14 lattice parameter (alat) = 10.3379 a.u. unit-cell volume = 1104.8451 (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)= 10.337935 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 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 PseudoPot. # 2 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 Ni 10.00 58.69340 Ni( 1.00) P 5.00 30.97380 P( 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 = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 Dense grid: 67691 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 40651 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 300, 96) NL pseudopotentials 0.93 Mb ( 150, 408) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1882) G-vector shells 0.00 Mb ( 388) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.76 Mb ( 300, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.20 Mb ( 408, 2, 96) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 79.99773, renormalised to 80.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 42.5 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 total cpu time spent up to now is 7.8 secs total energy = -514.26910683 Ry Harris-Foulkes estimate = -515.03914799 Ry estimated scf accuracy < 1.00155247 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-03, avg # of iterations = 4.7 total cpu time spent up to now is 13.8 secs total energy = -512.19510172 Ry Harris-Foulkes estimate = -517.65164244 Ry estimated scf accuracy < 29.64578329 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-03, avg # of iterations = 3.9 total cpu time spent up to now is 19.2 secs total energy = -514.94318086 Ry Harris-Foulkes estimate = -514.95628668 Ry estimated scf accuracy < 0.06512731 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-05, avg # of iterations = 1.5 total cpu time spent up to now is 22.1 secs total energy = -514.94968173 Ry Harris-Foulkes estimate = -514.94982873 Ry estimated scf accuracy < 0.00042084 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-07, avg # of iterations = 4.0 total cpu time spent up to now is 27.9 secs total energy = -514.95043423 Ry Harris-Foulkes estimate = -514.95052353 Ry estimated scf accuracy < 0.00033932 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-07, avg # of iterations = 1.2 total cpu time spent up to now is 30.7 secs total energy = -514.95047121 Ry Harris-Foulkes estimate = -514.95047467 Ry estimated scf accuracy < 0.00000669 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-09, avg # of iterations = 3.0 total cpu time spent up to now is 34.8 secs total energy = -514.95047380 Ry Harris-Foulkes estimate = -514.95047406 Ry estimated scf accuracy < 0.00000094 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 2.2 total cpu time spent up to now is 38.1 secs total energy = -514.95047391 Ry Harris-Foulkes estimate = -514.95047394 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-10, avg # of iterations = 2.8 total cpu time spent up to now is 41.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5041 PWs) bands (ev): -3.7943 -3.7943 -1.0524 -1.0524 -1.0524 -1.0524 -1.0512 -1.0512 1.4056 1.4056 1.4123 1.4123 1.4123 1.4123 3.6940 3.6940 5.4040 5.4040 5.4040 5.4040 5.4152 5.4152 6.2481 6.2481 6.2530 6.2530 6.2530 6.2530 6.4784 6.4784 6.4824 6.4824 6.4824 6.4824 6.8745 6.8745 6.8745 6.8745 7.1297 7.1297 7.1297 7.1297 7.1799 7.1799 7.2131 7.2131 7.2131 7.2131 7.6579 7.6579 8.1071 8.1071 8.1617 8.1617 8.1617 8.1617 8.4362 8.4362 8.4362 8.4362 8.5496 8.5496 8.5496 8.5496 8.5510 8.5510 8.7338 8.7338 8.8039 8.8039 8.8039 8.8039 8.8311 8.8311 9.7962 9.7962 9.8524 9.8524 9.8524 9.8524 10.9857 10.9857 10.9857 10.9857 11.0086 11.0086 13.1977 13.1977 13.6910 13.6910 13.6910 13.6910 13.7500 13.7500 15.3110 15.3110 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 0.8810 0.8810 0.8810 0.8810 0.5803 0.5803 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 0.2000 ( 5085 PWs) bands (ev): -3.6265 -3.6265 -1.5266 -1.5266 -0.9985 -0.9985 -0.9959 -0.9959 1.5105 1.5105 1.5144 1.5144 1.7027 1.7027 3.1872 3.1872 4.9846 4.9846 5.2154 5.2154 5.2221 5.2221 5.5606 5.5606 6.0683 6.0683 6.0825 6.0825 6.6268 6.6268 6.7153 6.7153 6.8963 6.8963 6.9297 6.9297 7.0112 7.0112 7.1028 7.1028 7.2682 7.2682 7.3033 7.3033 7.4446 7.4446 7.6831 7.6831 8.0264 8.0264 8.0568 8.0568 8.0864 8.0864 8.3622 8.3622 8.4265 8.4265 8.4928 8.4928 8.5358 8.5358 8.5762 8.5762 8.6125 8.6125 8.7336 8.7336 8.8269 8.8269 8.8348 8.8348 8.9923 8.9923 9.6426 9.6426 9.7327 9.7327 10.5540 10.5540 11.1286 11.1286 11.1818 11.1818 11.2030 11.2030 12.7511 12.7511 13.7822 13.7822 13.8206 13.8206 13.9784 13.9784 14.5867 14.5867 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 0.0002 0.0002 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 0.4000 ( 5086 PWs) bands (ev): -3.1378 -3.1378 -2.3848 -2.3848 -0.9032 -0.9032 -0.9003 -0.9003 1.7677 1.7677 1.8253 1.8253 1.9427 1.9427 2.3955 2.3955 4.6244 4.6244 4.6850 4.6850 4.8139 4.8139 5.3621 5.3621 5.7622 5.7622 5.9812 5.9812 6.7264 6.7264 6.7959 6.7959 6.8443 6.8443 6.8995 6.8995 7.3422 7.3422 7.4143 7.4143 7.4448 7.4448 7.5375 7.5375 7.7314 7.7314 7.8114 7.8114 8.0341 8.0341 8.1952 8.1952 8.3562 8.3562 8.3736 8.3736 8.4745 8.4745 8.4870 8.4870 8.5984 8.5984 8.6081 8.6081 8.8384 8.8384 8.9176 8.9176 9.0732 9.0732 9.1667 9.1667 9.2839 9.2839 9.7672 9.7672 9.9171 9.9171 10.4908 10.4908 11.5446 11.5446 11.6823 11.6823 11.8177 11.8177 12.4702 12.4702 12.8091 12.8091 13.4732 13.4732 14.4659 14.4659 14.8016 14.8016 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 0.2000 0.2000 ( 5089 PWs) bands (ev): -3.4607 -3.4607 -1.4290 -1.4290 -1.4269 -1.4269 -0.9770 -0.9770 1.5180 1.5180 1.6842 1.6842 1.8231 1.8231 2.7634 2.7634 4.8183 4.8183 4.8472 4.8472 5.3787 5.3787 5.7342 5.7342 5.8652 5.8652 6.1469 6.1469 6.2252 6.2252 6.5662 6.5662 6.8447 6.8447 7.0487 7.0487 7.0827 7.0827 7.2394 7.2394 7.2724 7.2724 7.3646 7.3646 7.6784 7.6784 7.9989 7.9989 8.1299 8.1299 8.2177 8.2177 8.2612 8.2612 8.3828 8.3828 8.4660 8.4660 8.5072 8.5072 8.5522 8.5522 8.6241 8.6241 8.7188 8.7188 8.8025 8.8025 8.8892 8.8892 8.9487 8.9487 9.0582 9.0582 9.5818 9.5818 10.0750 10.0750 10.4087 10.4087 11.2568 11.2568 11.3972 11.3972 11.5881 11.5881 12.8922 12.8922 13.4397 13.4397 13.7372 13.7372 13.7876 13.7876 14.3888 14.3888 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 0.2000 0.4000 ( 5088 PWs) bands (ev): -2.9795 -2.9795 -2.2444 -2.2444 -1.1967 -1.1967 -1.0054 -1.0054 1.7346 1.7346 1.7695 1.7695 1.9823 1.9823 2.1015 2.1015 4.6464 4.6464 4.9372 4.9372 5.1563 5.1563 5.3400 5.3400 5.3555 5.3555 5.6945 5.6945 6.4541 6.4541 6.6999 6.6999 7.0369 7.0369 7.1718 7.1718 7.3637 7.3637 7.4160 7.4160 7.4723 7.4723 7.5041 7.5041 7.6909 7.6909 8.0457 8.0457 8.2875 8.2875 8.3194 8.3194 8.3558 8.3558 8.4254 8.4254 8.4986 8.4986 8.5490 8.5490 8.6311 8.6311 8.6421 8.6421 8.9138 8.9138 8.9911 8.9911 9.0811 9.0811 9.4249 9.4249 9.5989 9.5989 9.7156 9.7156 9.8027 9.8027 10.6792 10.6792 11.6714 11.6714 11.7814 11.7814 11.9780 11.9780 12.3774 12.3774 12.9054 12.9054 13.4089 13.4089 13.6577 13.6577 14.0863 14.0863 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 0.4000 0.4000 ( 5089 PWs) bands (ev): -2.5262 -2.5262 -1.8610 -1.8610 -1.8595 -1.8595 -1.3650 -1.3650 1.6479 1.6479 1.7141 1.7141 1.9832 1.9832 2.0349 2.0349 4.3793 4.3793 4.5240 4.5240 4.8823 4.8823 5.0247 5.0247 5.9941 5.9941 6.2902 6.2902 6.3125 6.3125 6.4171 6.4171 7.3820 7.3820 7.4189 7.4189 7.4900 7.4900 7.5205 7.5205 7.5912 7.5912 7.7483 7.7483 7.9339 7.9339 8.2011 8.2011 8.2423 8.2423 8.2691 8.2691 8.3977 8.3977 8.4139 8.4139 8.4987 8.4987 8.6285 8.6285 8.6813 8.6813 8.7417 8.7417 8.9632 8.9632 8.9839 8.9839 9.0851 9.0851 9.1337 9.1337 9.5838 9.5838 10.1467 10.1467 10.1752 10.1752 10.9937 10.9937 11.8006 11.8006 12.1417 12.1417 12.3706 12.3706 12.5429 12.5429 12.7719 12.7719 12.7921 12.7921 13.2290 13.2290 13.3456 13.3456 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 0.8047 0.8047 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 = 0.2000 0.2000 0.2000 ( 5079 PWs) bands (ev): -3.2974 -3.2974 -1.3678 -1.3678 -1.3430 -1.3430 -1.3429 -1.3429 1.5111 1.5111 1.5127 1.5127 2.0565 2.0565 2.3832 2.3832 4.8356 4.8356 4.8372 4.8372 4.8903 4.8903 5.9863 5.9863 6.1747 6.1747 6.1765 6.1765 6.4047 6.4047 6.5215 6.5215 6.5409 6.5409 6.9168 6.9168 6.9404 6.9404 7.4194 7.4194 7.4565 7.4565 7.4931 7.4931 7.9816 7.9816 8.0110 8.0110 8.1548 8.1548 8.3252 8.3252 8.3650 8.3650 8.4122 8.4122 8.4873 8.4873 8.5100 8.5100 8.5232 8.5232 8.7052 8.7052 8.7160 8.7160 8.7687 8.7687 8.9901 8.9901 9.0971 9.0971 9.1123 9.1123 9.7657 9.7657 10.1151 10.1151 10.1255 10.1255 11.4246 11.4246 11.8415 11.8415 11.8439 11.8439 12.9803 12.9803 13.4555 13.4555 13.4658 13.4658 13.8756 13.8756 13.8944 13.8944 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 = 0.2000 0.2000 0.4000 ( 5073 PWs) bands (ev): -2.8253 -2.8253 -2.1136 -2.1136 -1.2164 -1.2164 -1.2032 -1.2032 1.3476 1.3476 1.4716 1.4716 2.0030 2.0030 2.1295 2.1295 4.5798 4.5798 4.6336 4.6336 5.3492 5.3492 5.5354 5.5354 5.6823 5.6823 5.9909 5.9909 6.5171 6.5171 6.6682 6.6682 7.0047 7.0047 7.1049 7.1049 7.2616 7.2616 7.3777 7.3777 7.6597 7.6597 7.7994 7.7994 7.9193 7.9193 7.9866 7.9866 8.2904 8.2904 8.3472 8.3472 8.4120 8.4120 8.4514 8.4514 8.5165 8.5165 8.5767 8.5767 8.6624 8.6624 8.7078 8.7078 8.9434 8.9434 9.0252 9.0252 9.1290 9.1290 9.4213 9.4213 9.4798 9.4798 9.5805 9.5805 9.8414 9.8414 10.5870 10.5870 11.6842 11.6842 12.1162 12.1162 12.2680 12.2680 12.5035 12.5035 12.8708 12.8708 13.1256 13.1256 13.6293 13.6293 13.7694 13.7694 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 = 0.2000 0.4000 0.4000 ( 5076 PWs) bands (ev): -2.3877 -2.3877 -1.7703 -1.7703 -1.7637 -1.7637 -1.3831 -1.3831 1.1837 1.1837 1.3950 1.3950 1.5429 1.5429 1.8391 1.8391 4.6501 4.6501 4.8830 4.8830 5.1441 5.1441 5.4166 5.4166 5.9900 5.9900 6.3193 6.3193 6.4280 6.4280 6.5220 6.5220 7.2968 7.2968 7.3373 7.3373 7.4627 7.4627 7.7213 7.7213 7.8285 7.8285 7.8443 7.8443 8.0598 8.0598 8.2114 8.2114 8.2986 8.2986 8.3391 8.3391 8.4135 8.4135 8.4695 8.4695 8.4786 8.4786 8.5882 8.5882 8.7133 8.7133 8.8393 8.8393 8.8688 8.8688 9.0212 9.0212 9.0514 9.0514 9.2659 9.2659 9.6589 9.6589 9.8633 9.8633 10.1440 10.1440 10.7571 10.7571 11.6248 11.6248 11.8596 11.8596 12.3379 12.3379 12.6099 12.6099 12.7435 12.7435 12.8384 12.8384 13.0787 13.0787 13.2695 13.2695 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 = 0.4000 0.4000 0.4000 ( 5061 PWs) bands (ev): -2.0155 -2.0155 -1.5915 -1.5915 -1.5835 -1.5835 -1.5832 -1.5832 0.8934 0.8934 0.8938 0.8938 0.9612 0.9612 1.2573 1.2573 5.1082 5.1082 5.4169 5.4169 5.4186 5.4186 5.5410 5.5410 6.3072 6.3072 6.3251 6.3251 6.6319 6.6319 6.6532 6.6532 7.1787 7.1787 7.4322 7.4322 7.4437 7.4437 7.7274 7.7274 8.0788 8.0788 8.0924 8.0924 8.1627 8.1627 8.2174 8.2174 8.2293 8.2293 8.3784 8.3784 8.3933 8.3933 8.4560 8.4560 8.4845 8.4845 8.5049 8.5049 8.5474 8.5474 8.6089 8.6089 9.3998 9.3998 9.4344 9.4344 9.6531 9.6531 9.6881 9.6881 9.6932 9.6932 10.0572 10.0572 10.2043 10.2043 10.2142 10.2142 11.3501 11.3501 11.6849 11.6849 11.7090 11.7090 11.9085 11.9085 12.5559 12.5559 12.5599 12.5599 12.7964 12.7964 12.8024 12.8024 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 0.4000 0.2000 ( 5088 PWs) bands (ev): -2.9796 -2.9796 -2.2451 -2.2451 -1.1924 -1.1924 -1.0054 -1.0054 1.5640 1.5640 1.7109 1.7109 2.0945 2.0945 2.3420 2.3420 4.3714 4.3714 4.4421 4.4421 5.3248 5.3248 5.4971 5.4971 5.8445 5.8445 5.9311 5.9311 6.3673 6.3673 6.4388 6.4388 7.1017 7.1017 7.1527 7.1527 7.2175 7.2175 7.3939 7.3939 7.5393 7.5393 7.5649 7.5649 7.7948 7.7948 7.9715 7.9715 8.0945 8.0945 8.3306 8.3306 8.4087 8.4087 8.4295 8.4295 8.4818 8.4818 8.5550 8.5550 8.6395 8.6395 8.6536 8.6536 8.9415 8.9415 9.0026 9.0026 9.2442 9.2442 9.3044 9.3044 9.4805 9.4805 9.5599 9.5599 9.8832 9.8832 10.6664 10.6664 11.6446 11.6446 11.8372 11.8372 12.2262 12.2262 12.3382 12.3382 12.8874 12.8874 13.1272 13.1272 14.1133 14.1133 14.2549 14.2549 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 11.0130 ev ! total energy = -514.95047392 Ry Harris-Foulkes estimate = -514.95047393 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -82.04854045 Ry hartree contribution = 121.99050768 Ry xc contribution = -202.19312338 Ry ewald contribution = -352.69920020 Ry smearing contrib. (-TS) = -0.00011757 Ry convergence has been achieved in 9 iterations Writing output data file NiP2.save init_run : 1.97s CPU 2.04s WALL ( 1 calls) electrons : 37.49s CPU 37.88s WALL ( 1 calls) Called by init_run: wfcinit : 1.33s CPU 1.35s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 31.28s CPU 31.57s WALL ( 9 calls) sum_band : 4.81s CPU 4.87s 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 : 1.45s CPU 1.48s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.10s WALL ( 209 calls) cegterg : 29.56s CPU 29.81s WALL ( 99 calls) Called by sum_band: sum_band:bec : 1.38s CPU 1.37s WALL ( 99 calls) addusdens : 0.41s CPU 0.42s WALL ( 9 calls) Called by *egterg: h_psi : 17.90s CPU 18.10s WALL ( 398 calls) s_psi : 3.18s CPU 3.19s WALL ( 398 calls) g_psi : 0.02s CPU 0.03s WALL ( 288 calls) cdiaghg : 6.82s CPU 6.90s WALL ( 387 calls) cegterg:over : 1.08s CPU 1.10s WALL ( 288 calls) cegterg:upda : 0.77s CPU 0.77s WALL ( 288 calls) cegterg:last : 0.32s CPU 0.31s WALL ( 103 calls) cdiaghg:chol : 0.42s CPU 0.43s WALL ( 387 calls) cdiaghg:inve : 0.34s CPU 0.31s WALL ( 387 calls) cdiaghg:para : 0.51s CPU 0.56s WALL ( 774 calls) Called by h_psi: h_psi:vloc : 12.63s CPU 12.79s WALL ( 398 calls) h_psi:vnl : 5.22s CPU 5.26s WALL ( 398 calls) add_vuspsi : 2.92s CPU 2.96s WALL ( 398 calls) General routines calbec : 3.04s CPU 3.05s WALL ( 497 calls) fft : 0.08s CPU 0.09s WALL ( 294 calls) ffts : 0.02s CPU 0.02s WALL ( 76 calls) fftw : 13.93s CPU 14.04s WALL ( 134612 calls) interpolate : 0.04s CPU 0.04s WALL ( 76 calls) Parallel routines fft_scatter : 4.72s CPU 4.81s WALL ( 134982 calls) PWSCF : 42.16s CPU 43.50s WALL This run was terminated on: 20:55:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=