Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:43 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 21 12 3 711 308 51 Max 22 13 4 716 323 58 Sum 769 439 139 25669 11289 1959 bravais-lattice index = 14 lattice parameter (alat) = 5.8846 a.u. unit-cell volume = 261.6521 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 5.884607 celldm(2)= 1.000000 celldm(3)= 1.482659 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.482659 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.674464 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 O 6.00 15.99940 O( 1.00) Ni 10.00 58.69340 Ni( 1.00) 12 Sym. Ops., with inversion, found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 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_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 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_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 50 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.1348928), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2697856), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1348928), wk = 0.0148148 k( 6) = ( 0.0000000 0.1283001 0.2697856), wk = 0.0148148 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1348928), wk = 0.0148148 k( 9) = ( 0.0000000 0.2566001 0.2697856), wk = 0.0148148 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1348928), wk = 0.0148148 k( 12) = ( 0.0000000 0.3849002 0.2697856), wk = 0.0148148 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1348928), wk = 0.0148148 k( 15) = ( 0.0000000 0.5132002 0.2697856), wk = 0.0148148 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1348928), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2697856), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1348928), wk = 0.0296296 k( 21) = ( 0.1111111 0.3207501 0.2697856), wk = 0.0296296 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1348928), wk = 0.0296296 k( 24) = ( 0.1111111 0.4490502 0.2697856), wk = 0.0296296 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1348928), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2697856), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1348928), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2697856), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1348928), wk = 0.0296296 k( 33) = ( 0.2222222 0.5132002 0.2697856), wk = 0.0296296 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1348928), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2697856), wk = 0.0098765 k( 37) = ( 0.0000000 0.1283001 -0.1348928), wk = 0.0148148 k( 38) = ( 0.0000000 0.1283001 -0.2697856), wk = 0.0148148 k( 39) = ( 0.0000000 0.2566001 -0.1348928), wk = 0.0148148 k( 40) = ( 0.0000000 0.2566001 -0.2697856), wk = 0.0148148 k( 41) = ( 0.0000000 0.3849002 -0.1348928), wk = 0.0148148 k( 42) = ( 0.0000000 0.3849002 -0.2697856), wk = 0.0148148 k( 43) = ( 0.0000000 0.5132002 -0.1348928), wk = 0.0148148 k( 44) = ( 0.0000000 0.5132002 -0.2697856), wk = 0.0148148 k( 45) = ( -0.1111111 0.3207501 -0.1348928), wk = 0.0296296 k( 46) = ( -0.1111111 0.3207501 -0.2697856), wk = 0.0296296 k( 47) = ( -0.1111111 0.4490502 -0.1348928), wk = 0.0296296 k( 48) = ( -0.1111111 0.4490502 -0.2697856), wk = 0.0296296 k( 49) = ( -0.2222222 0.5132002 -0.1348928), wk = 0.0296296 k( 50) = ( -0.2222222 0.5132002 -0.2697856), wk = 0.0296296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0049383 k( 4) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0148148 k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0148148 k( 7) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0148148 k( 9) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0148148 k( 10) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0148148 k( 12) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0148148 k( 13) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0148148 k( 15) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0148148 k( 16) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0296296 k( 18) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0296296 k( 19) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0296296 k( 21) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0296296 k( 22) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0296296 k( 24) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0296296 k( 25) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0296296 k( 27) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0296296 k( 28) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0296296 k( 30) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0296296 k( 31) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0296296 k( 33) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0296296 k( 34) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0098765 k( 36) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0098765 k( 37) = ( 0.0000000 0.1111111 -0.2000000), wk = 0.0148148 k( 38) = ( 0.0000000 0.1111111 -0.4000000), wk = 0.0148148 k( 39) = ( 0.0000000 0.2222222 -0.2000000), wk = 0.0148148 k( 40) = ( 0.0000000 0.2222222 -0.4000000), wk = 0.0148148 k( 41) = ( 0.0000000 0.3333333 -0.2000000), wk = 0.0148148 k( 42) = ( 0.0000000 0.3333333 -0.4000000), wk = 0.0148148 k( 43) = ( 0.0000000 0.4444444 -0.2000000), wk = 0.0148148 k( 44) = ( 0.0000000 0.4444444 -0.4000000), wk = 0.0148148 k( 45) = ( -0.1111111 0.3333333 -0.2000000), wk = 0.0296296 k( 46) = ( -0.1111111 0.3333333 -0.4000000), wk = 0.0296296 k( 47) = ( -0.1111111 0.4444444 -0.2000000), wk = 0.0296296 k( 48) = ( -0.1111111 0.4444444 -0.4000000), wk = 0.0296296 k( 49) = ( -0.2222222 0.5555556 -0.2000000), wk = 0.0296296 k( 50) = ( -0.2222222 0.5555556 -0.4000000), wk = 0.0296296 Dense grid: 25669 G-vectors FFT dimensions: ( 36, 36, 50) Smooth grid: 11289 G-vectors FFT dimensions: ( 25, 25, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 84, 30) NL pseudopotentials 0.04 Mb ( 42, 62) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 716) G-vector shells 0.00 Mb ( 365) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 84, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.06 Mb ( 62, 2, 30) Arrays for rho mixing 0.32 Mb ( 2592, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 21.99975, renormalised to 22.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 2.3 secs per-process dynamical memory: 17.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 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 3.7 secs total energy = -164.38956440 Ry Harris-Foulkes estimate = -165.15037183 Ry estimated scf accuracy < 0.94885977 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-03, avg # of iterations = 3.2 total cpu time spent up to now is 5.7 secs total energy = -164.42433184 Ry Harris-Foulkes estimate = -167.48969875 Ry estimated scf accuracy < 11.34296733 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.31E-03, avg # of iterations = 3.0 total cpu time spent up to now is 7.5 secs total energy = -165.03719875 Ry Harris-Foulkes estimate = -165.15471773 Ry estimated scf accuracy < 0.53700937 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-03, avg # of iterations = 1.4 total cpu time spent up to now is 8.8 secs total energy = -165.09235127 Ry Harris-Foulkes estimate = -165.12365062 Ry estimated scf accuracy < 0.17096599 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.77E-04, avg # of iterations = 1.0 total cpu time spent up to now is 9.9 secs total energy = -165.10924638 Ry Harris-Foulkes estimate = -165.11387653 Ry estimated scf accuracy < 0.02137176 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.71E-05, avg # of iterations = 3.5 total cpu time spent up to now is 11.7 secs total energy = -165.11510459 Ry Harris-Foulkes estimate = -165.11705517 Ry estimated scf accuracy < 0.02046417 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.30E-05, avg # of iterations = 1.5 total cpu time spent up to now is 12.9 secs total energy = -165.11396510 Ry Harris-Foulkes estimate = -165.11584791 Ry estimated scf accuracy < 0.00517358 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-05, avg # of iterations = 2.2 total cpu time spent up to now is 14.3 secs total energy = -165.11516478 Ry Harris-Foulkes estimate = -165.11539452 Ry estimated scf accuracy < 0.00398939 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-05, avg # of iterations = 1.0 total cpu time spent up to now is 15.4 secs total energy = -165.11526482 Ry Harris-Foulkes estimate = -165.11529985 Ry estimated scf accuracy < 0.00137920 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-06, avg # of iterations = 2.6 total cpu time spent up to now is 16.9 secs total energy = -165.11534399 Ry Harris-Foulkes estimate = -165.11541414 Ry estimated scf accuracy < 0.00132692 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-06, avg # of iterations = 1.1 total cpu time spent up to now is 18.1 secs total energy = -165.11522052 Ry Harris-Foulkes estimate = -165.11535694 Ry estimated scf accuracy < 0.00074217 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-06, avg # of iterations = 1.4 total cpu time spent up to now is 19.3 secs total energy = -165.11529455 Ry Harris-Foulkes estimate = -165.11531446 Ry estimated scf accuracy < 0.00005457 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-07, avg # of iterations = 3.2 total cpu time spent up to now is 21.2 secs total energy = -165.11531560 Ry Harris-Foulkes estimate = -165.11531692 Ry estimated scf accuracy < 0.00002580 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 1.0 total cpu time spent up to now is 22.4 secs total energy = -165.11531221 Ry Harris-Foulkes estimate = -165.11531572 Ry estimated scf accuracy < 0.00002119 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.63E-08, avg # of iterations = 1.0 total cpu time spent up to now is 23.5 secs total energy = -165.11530749 Ry Harris-Foulkes estimate = -165.11531257 Ry estimated scf accuracy < 0.00000997 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-08, avg # of iterations = 3.0 total cpu time spent up to now is 25.5 secs total energy = -165.11530997 Ry Harris-Foulkes estimate = -165.11531175 Ry estimated scf accuracy < 0.00000333 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 3.0 total cpu time spent up to now is 27.3 secs total energy = -165.11531064 Ry Harris-Foulkes estimate = -165.11531107 Ry estimated scf accuracy < 0.00000080 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-09, avg # of iterations = 3.0 total cpu time spent up to now is 29.2 secs total energy = -165.11531073 Ry Harris-Foulkes estimate = -165.11531099 Ry estimated scf accuracy < 0.00000047 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-09, avg # of iterations = 3.0 total cpu time spent up to now is 31.2 secs total energy = -165.11531082 Ry Harris-Foulkes estimate = -165.11531096 Ry estimated scf accuracy < 0.00000033 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-09, avg # of iterations = 1.5 total cpu time spent up to now is 32.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1423 PWs) bands (ev): -14.2338 -14.2338 -13.0503 -13.0503 -1.1025 -1.1025 -0.1899 -0.1899 -0.1391 -0.1391 1.6577 1.6577 1.6764 1.6764 2.4202 2.4202 2.4834 2.4834 2.5152 2.5152 3.0149 3.0149 4.1844 4.1844 4.2123 4.2123 8.1811 8.1811 12.7761 12.7761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1349 ( 1435 PWs) bands (ev): -14.1556 -14.1556 -13.1518 -13.1518 -0.8816 -0.8816 -0.1768 -0.1768 -0.1255 -0.1255 1.6558 1.6558 1.6741 1.6741 2.2656 2.2656 2.4352 2.4352 2.4657 2.4657 2.7546 2.7546 4.2284 4.2284 4.2550 4.2550 8.6403 8.6403 12.4851 12.4851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2698 ( 1393 PWs) bands (ev): -13.9802 -13.9802 -13.3643 -13.3643 -0.4052 -0.4052 -0.1548 -0.1548 -0.1020 -0.1020 1.6397 1.6397 1.6713 1.6713 1.6842 1.6842 2.3592 2.3592 2.3892 2.3892 2.6141 2.6141 4.2956 4.2956 4.3205 4.3205 9.4916 9.4916 11.8441 11.8441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 1441 PWs) bands (ev): -14.1514 -14.1514 -13.0447 -13.0447 -0.9614 -0.9614 -0.1908 -0.1908 -0.1046 -0.1046 1.4030 1.4030 1.5311 1.5311 2.1035 2.1035 2.5385 2.5385 2.5912 2.5912 2.9231 2.9231 4.0929 4.0929 4.1820 4.1820 8.6868 8.6868 13.2494 13.2494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1349 ( 1442 PWs) bands (ev): -14.0760 -14.0760 -13.1402 -13.1402 -0.7819 -0.7819 -0.1900 -0.1900 -0.0773 -0.0773 1.4006 1.4006 1.5076 1.5076 2.1106 2.1106 2.3289 2.3289 2.4786 2.4786 2.8937 2.8937 4.0502 4.0502 4.2609 4.2609 9.0711 9.0711 12.9212 12.9212 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2698 ( 1421 PWs) bands (ev): -13.9075 -13.9075 -13.3403 -13.3403 -0.4212 -0.4212 -0.1880 -0.1880 -0.0653 -0.0653 1.3613 1.3613 1.4984 1.4984 1.8781 1.8781 2.0770 2.0770 2.4543 2.4543 2.9068 2.9068 4.0171 4.0171 4.2817 4.2817 9.8034 9.8034 12.2561 12.2561 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 1439 PWs) bands (ev): -13.9291 -13.9291 -13.0373 -13.0373 -0.5959 -0.5959 -0.1859 -0.1859 0.0180 0.0180 0.5655 0.5655 1.3056 1.3056 1.9331 1.9331 2.4393 2.4393 2.5123 2.5123 2.6380 2.6380 3.9667 3.9667 4.1798 4.1798 9.8358 9.8358 14.4074 14.4074 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1349 ( 1435 PWs) bands (ev): -13.8605 -13.8605 -13.1186 -13.1186 -0.5312 -0.5312 -0.2045 -0.2045 0.0576 0.0576 0.6574 0.6574 1.2582 1.2582 1.9636 1.9636 2.2337 2.2337 2.4671 2.4671 2.5847 2.5847 4.0204 4.0204 4.2389 4.2389 10.0872 10.0872 13.9322 13.9322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.2698 ( 1430 PWs) bands (ev): -13.7132 -13.7132 -13.2837 -13.2837 -0.5520 -0.5520 -0.2019 -0.2019 0.0458 0.0458 0.7883 0.7883 1.2691 1.2691 1.9581 1.9581 2.1422 2.1422 2.5090 2.5090 2.7486 2.7486 3.7697 3.7697 4.1902 4.1902 10.5601 10.5601 13.1783 13.1783 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1433 PWs) bands (ev): -13.6381 -13.6381 -13.0538 -13.0538 -0.5993 -0.5993 0.0189 0.0189 0.1118 0.1118 0.1430 0.1430 1.2252 1.2252 1.7067 1.7067 1.9907 1.9907 2.2727 2.2727 2.4872 2.4872 3.9322 3.9322 4.2368 4.2368 11.1002 11.1002 14.7082 14.7082 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1349 ( 1423 PWs) bands (ev): -13.5794 -13.5794 -13.1170 -13.1170 -0.6136 -0.6136 -0.1813 -0.1813 0.1491 0.1491 0.4243 0.4243 1.1963 1.1963 1.6242 1.6242 1.9494 1.9494 2.2710 2.2710 2.4044 2.4044 4.0969 4.0969 4.2401 4.2401 11.2619 11.2619 14.2495 14.2495 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2698 ( 1426 PWs) bands (ev): -13.4680 -13.4680 -13.2311 -13.2311 -0.7828 -0.7828 -0.4052 -0.4052 0.0974 0.0974 0.7116 0.7116 1.2643 1.2643 1.8453 1.8453 1.9743 1.9743 2.3376 2.3376 2.4834 2.4834 3.9055 3.9055 4.1382 4.1382 11.4447 11.4447 13.7152 13.7152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 1416 PWs) bands (ev): -13.3845 -13.3845 -13.1194 -13.1194 -1.0478 -1.0478 0.1558 0.1558 0.2335 0.2335 0.4662 0.4662 1.2981 1.2981 1.3568 1.3568 1.8308 1.8308 1.9729 1.9729 2.3252 2.3252 3.9208 3.9208 4.2926 4.2926 12.2152 12.2152 13.4378 13.4378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1349 ( 1421 PWs) bands (ev): -13.3435 -13.3435 -13.1583 -13.1583 -1.0800 -1.0800 0.0681 0.0681 0.1362 0.1362 0.4742 0.4742 1.3922 1.3922 1.4410 1.4410 1.8776 1.8776 1.9863 1.9863 2.2786 2.2786 4.0419 4.0419 4.2450 4.2450 12.3230 12.3230 13.1758 13.1758 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2698 ( 1423 PWs) bands (ev): -13.2719 -13.2719 -13.2237 -13.2237 -1.1719 -1.1719 -0.2805 -0.2805 0.0665 0.0665 0.5690 0.5690 1.5246 1.5246 1.7340 1.7340 2.0122 2.0122 2.0586 2.0586 2.2873 2.2873 3.9992 3.9992 4.1269 4.1269 12.2295 12.2295 13.1084 13.1084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 1439 PWs) bands (ev): -13.9991 -13.9991 -13.0379 -13.0379 -0.6992 -0.6992 -0.1954 -0.1954 -0.0313 -0.0313 0.9223 0.9223 1.2155 1.2155 1.9798 1.9798 2.4157 2.4157 2.5595 2.5595 2.8574 2.8574 4.0461 4.0461 4.0716 4.0716 9.5058 9.5058 14.0715 14.0715 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1349 ( 1431 PWs) bands (ev): -13.9311 -13.9311 -13.1198 -13.1198 -0.6522 -0.6522 -0.1530 -0.1530 -0.0289 -0.0289 0.9289 0.9289 1.2090 1.2090 1.9755 1.9755 2.3486 2.3486 2.5660 2.5660 2.8555 2.8555 3.9096 3.9096 4.1164 4.1164 9.7846 9.7846 13.6581 13.6581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2698 ( 1429 PWs) bands (ev): -13.7768 -13.7768 -13.2964 -13.2964 -0.5261 -0.5261 -0.1898 -0.1898 -0.0009 -0.0009 1.0289 1.0289 1.1798 1.1798 1.9727 1.9727 2.1497 2.1497 2.5734 2.5734 2.9331 2.9331 3.6933 3.6933 4.1624 4.1624 10.3281 10.3281 12.9432 12.9432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 1428 PWs) bands (ev): -13.7427 -13.7427 -13.0405 -13.0405 -0.3624 -0.3624 -0.1089 -0.1089 -0.0389 -0.0389 0.3100 0.3100 0.9531 0.9531 1.9069 1.9069 2.0334 2.0334 2.4255 2.4255 2.7637 2.7637 3.8944 3.8944 4.0949 4.0949 10.6972 10.6972 15.2848 15.2848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1349 ( 1427 PWs) bands (ev): -13.6839 -13.6839 -13.1058 -13.1058 -0.4311 -0.4311 -0.2541 -0.2541 0.0625 0.0625 0.5423 0.5423 0.9111 0.9111 1.9249 1.9249 1.9923 1.9923 2.4356 2.4356 2.6051 2.6051 3.9807 3.9807 4.1107 4.1107 10.8644 10.8644 14.6243 14.6243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2698 ( 1423 PWs) bands (ev): -13.5584 -13.5584 -13.2394 -13.2394 -0.6085 -0.6085 -0.3993 -0.3993 0.1511 0.1511 0.7382 0.7382 0.9884 0.9884 1.9598 1.9598 2.0924 2.0924 2.4719 2.4719 2.6195 2.6195 3.7266 3.7266 4.1281 4.1281 11.1515 11.1515 13.8423 13.8423 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 1419 PWs) bands (ev): -13.4692 -13.4692 -13.0792 -13.0792 -0.7686 -0.7686 -0.0563 -0.0563 0.2753 0.2753 0.3719 0.3719 0.9101 0.9101 1.5035 1.5035 1.9779 1.9779 2.1413 2.1413 2.5606 2.5606 3.8613 3.8613 4.1140 4.1140 11.8684 11.8684 14.1979 14.1979 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1349 ( 1420 PWs) bands (ev): -13.4230 -13.4230 -13.1254 -13.1254 -0.7999 -0.7999 -0.1546 -0.1546 0.2272 0.2272 0.5274 0.5274 0.9094 0.9094 1.4813 1.4813 2.0000 2.0000 2.1721 2.1721 2.4397 2.4397 4.0062 4.0062 4.1337 4.1337 11.9810 11.9810 13.9575 13.9575 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.2698 ( 1423 PWs) bands (ev): -13.3387 -13.3387 -13.2065 -13.2065 -0.9163 -0.9163 -0.4152 -0.4152 0.1739 0.1739 0.7006 0.7006 1.0224 1.0224 1.6877 1.6877 2.0351 2.0351 2.2417 2.2417 2.4095 2.4095 3.9150 3.9150 4.1435 4.1435 12.0179 12.0179 13.7867 13.7867 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 1408 PWs) bands (ev): -13.3117 -13.3117 -13.1406 -13.1406 -1.0106 -1.0106 -0.0279 -0.0279 0.4020 0.4020 0.5721 0.5721 0.9160 0.9160 1.3129 1.3129 1.9225 1.9225 2.0301 2.0301 2.4320 2.4320 3.8627 3.8627 4.1169 4.1169 12.6637 12.6637 13.3551 13.3551 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1349 ( 1413 PWs) bands (ev): -13.2934 -13.2934 -13.1548 -13.1548 -1.0554 -1.0554 -0.1638 -0.1638 0.3048 0.3048 0.5755 0.5755 0.9970 0.9970 1.5011 1.5011 1.9248 1.9248 2.0516 2.0516 2.4347 2.4347 3.8687 3.8687 4.1447 4.1447 12.5908 12.5908 13.3526 13.3526 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.2698 ( 1426 PWs) bands (ev): -13.2476 -13.2476 -13.1939 -13.1939 -1.1212 -1.1212 -0.3549 -0.3549 0.1960 0.1960 0.5631 0.5631 1.1526 1.1526 1.7121 1.7121 1.9259 1.9259 2.1510 2.1510 2.3651 2.3651 3.9554 3.9554 4.1248 4.1248 12.5007 12.5007 13.3217 13.3217 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 1430 PWs) bands (ev): -13.5042 -13.5042 -13.0616 -13.0616 -0.4619 -0.4619 -0.0950 -0.0950 0.0609 0.0609 0.4301 0.4301 0.5389 0.5389 1.6634 1.6634 2.0196 2.0196 2.2262 2.2262 2.8138 2.8138 3.7106 3.7106 3.9755 3.9755 11.7774 11.7774 14.7952 14.7952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1349 ( 1415 PWs) bands (ev): -13.4664 -13.4664 -13.0988 -13.0988 -0.5384 -0.5384 -0.3545 -0.3545 0.1727 0.1727 0.5288 0.5288 0.6743 0.6743 1.6895 1.6895 2.0239 2.0239 2.2493 2.2493 2.6999 2.6999 3.7110 3.7110 4.0639 4.0639 11.8245 11.8245 14.9138 14.9138 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.2698 ( 1415 PWs) bands (ev): -13.3779 -13.3779 -13.1865 -13.1865 -0.6550 -0.6550 -0.5685 -0.5685 0.2914 0.2914 0.5320 0.5320 0.8906 0.8906 1.7369 1.7369 2.0313 2.0313 2.2815 2.2815 2.5314 2.5314 3.8020 3.8020 4.1057 4.1057 11.9285 11.9285 14.7078 14.7078 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 1418 PWs) bands (ev): -13.3004 -13.3004 -13.1176 -13.1176 -0.6909 -0.6909 -0.1907 -0.1907 0.1984 0.1984 0.4938 0.4938 0.6384 0.6384 1.4502 1.4502 1.9580 1.9580 2.2342 2.2342 2.6522 2.6522 3.6940 3.6940 3.8208 3.8208 12.6918 12.6918 14.1856 14.1856 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1349 ( 1417 PWs) bands (ev): -13.2769 -13.2769 -13.1378 -13.1378 -0.7132 -0.7132 -0.2825 -0.2825 0.2232 0.2232 0.5525 0.5525 0.6159 0.6159 1.4213 1.4213 1.9613 1.9613 2.2345 2.2345 2.5367 2.5367 3.7850 3.7850 3.9873 3.9873 12.7327 12.7327 14.1595 14.1595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2698 ( 1414 PWs) bands (ev): -13.2304 -13.2304 -13.1783 -13.1783 -0.7723 -0.7723 -0.4534 -0.4534 0.3507 0.3507 0.5033 0.5033 0.7003 0.7003 1.3870 1.3870 1.9603 1.9603 2.2182 2.2182 2.4170 2.4170 3.9715 3.9715 4.1397 4.1397 12.7273 12.7273 14.2268 14.2268 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 1428 PWs) bands (ev): -13.1841 -13.1841 -13.1813 -13.1813 -0.4080 -0.4080 -0.2729 -0.2729 -0.2489 -0.2489 0.5956 0.5956 0.6664 0.6664 1.4657 1.4657 1.8843 1.8843 2.4893 2.4893 2.5627 2.5627 3.6233 3.6233 3.6376 3.6376 12.9944 12.9944 14.8739 14.8739 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1349 ( 1425 PWs) bands (ev): -13.1820 -13.1820 -13.1793 -13.1793 -0.3611 -0.3611 -0.3416 -0.3416 -0.2888 -0.2888 0.6436 0.6436 0.7021 0.7021 1.3077 1.3077 1.8863 1.8863 2.4028 2.4028 2.4776 2.4776 3.8137 3.8137 3.8229 3.8229 13.0331 13.0331 14.9167 14.9167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2698 ( 1404 PWs) bands (ev): -13.1786 -13.1786 -13.1759 -13.1759 -0.4840 -0.4840 -0.4725 -0.4725 -0.0327 -0.0327 0.7043 0.7043 0.7480 0.7480 0.9845 0.9845 1.8895 1.8895 2.3010 2.3010 2.3809 2.3809 4.0804 4.0804 4.0846 4.0846 13.0988 13.0988 14.9951 14.9958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.1349 ( 1442 PWs) bands (ev): -14.0771 -14.0771 -13.1386 -13.1386 -0.8001 -0.8001 -0.1625 -0.1625 -0.1057 -0.1057 1.3654 1.3654 1.5346 1.5346 2.0594 2.0594 2.3428 2.3428 2.5742 2.5742 2.9655 2.9655 4.0473 4.0473 4.1521 4.1521 9.0728 9.0728 12.9205 12.9205 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.2698 ( 1421 PWs) bands (ev): -13.9087 -13.9087 -13.3389 -13.3389 -0.4239 -0.4239 -0.1875 -0.1875 -0.0877 -0.0877 1.3663 1.3663 1.5152 1.5152 1.8889 1.8889 2.0517 2.0517 2.5115 2.5115 2.9037 2.9037 4.0411 4.0411 4.2173 4.2173 9.8005 9.8005 12.2586 12.2586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.1349 ( 1435 PWs) bands (ev): -13.8686 -13.8686 -13.1078 -13.1078 -0.6888 -0.6888 -0.0961 -0.0961 -0.0143 -0.0143 0.5788 0.5788 1.3401 1.3401 1.9311 1.9311 2.4202 2.4202 2.5866 2.5866 2.9532 2.9532 3.6172 3.6172 4.0868 4.0868 10.0598 10.0598 13.9460 13.9460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.2698 ( 1430 PWs) bands (ev): -13.7222 -13.7222 -13.2730 -13.2730 -0.6092 -0.6092 -0.2218 -0.2218 0.0001 0.0001 0.7957 0.7957 1.3191 1.3191 1.9468 1.9468 2.2920 2.2920 2.5837 2.5837 2.9327 2.9327 3.5184 3.5184 4.0942 4.0942 10.5255 10.5255 13.2091 13.2091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1349 ( 1423 PWs) bands (ev): -13.6022 -13.6022 -13.0895 -13.0895 -0.8021 -0.8021 -0.2731 -0.2731 0.0702 0.0702 0.4976 0.4976 1.3058 1.3058 1.8566 1.8566 2.1013 2.1013 2.3409 2.3409 2.7130 2.7130 3.5783 3.5783 4.1323 4.1323 11.1221 11.1221 14.5840 14.5840 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2698 ( 1426 PWs) bands (ev): -13.4950 -13.4950 -13.2011 -13.2011 -0.8807 -0.8807 -0.4483 -0.4483 0.0522 0.0522 0.7419 0.7419 1.3256 1.3256 1.9008 1.9008 2.1211 2.1211 2.3905 2.3905 2.7436 2.7436 3.5339 3.5339 4.0664 4.0664 11.3285 11.3285 13.8983 13.8983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.1349 ( 1421 PWs) bands (ev): -13.3729 -13.3729 -13.1263 -13.1263 -1.1321 -1.1321 -0.1352 -0.1352 0.1048 0.1048 0.6381 0.6381 1.4582 1.4582 1.6594 1.6594 1.8206 1.8206 1.9894 1.9894 2.4034 2.4034 3.8261 3.8261 4.2089 4.2089 12.0555 12.0555 13.5349 13.5349 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.2698 ( 1423 PWs) bands (ev): -13.3155 -13.3155 -13.1785 -13.1785 -1.2043 -1.2043 -0.3505 -0.3505 0.0497 0.0497 0.6418 0.6418 1.5604 1.5604 1.7923 1.7923 1.9835 1.9835 2.0480 2.0480 2.4379 2.4379 3.8531 3.8531 4.1023 4.1023 12.0545 12.0545 13.3355 13.3355 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3208-0.1349 ( 1427 PWs) bands (ev): -13.6931 -13.6931 -13.0942 -13.0942 -0.5998 -0.5998 -0.2204 -0.2204 0.0698 0.0698 0.4711 0.4711 1.0334 1.0334 1.9329 1.9329 2.1569 2.1569 2.4639 2.4639 2.8575 2.8575 3.6137 3.6137 4.0797 4.0797 10.8147 10.8147 14.7094 14.7094 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3208-0.2698 ( 1423 PWs) bands (ev): -13.5690 -13.5690 -13.2273 -13.2273 -0.6733 -0.6733 -0.4052 -0.4052 0.1135 0.1135 0.7371 0.7371 1.0537 1.0537 1.9509 1.9509 2.2256 2.2256 2.4936 2.4936 2.7581 2.7581 3.5276 3.5276 4.0751 4.0751 11.1064 11.1064 13.9007 13.9007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.4491-0.1349 ( 1420 PWs) bands (ev): -13.4463 -13.4463 -13.0990 -13.0990 -0.8832 -0.8832 -0.2996 -0.2996 0.1494 0.1494 0.6331 0.6331 1.0342 1.0342 1.7162 1.7162 1.9670 1.9670 2.1523 2.1523 2.6842 2.6842 3.6427 3.6427 4.1228 4.1228 11.8062 11.8062 14.3013 14.3013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.4491-0.2698 ( 1423 PWs) bands (ev): -13.3682 -13.3682 -13.1750 -13.1750 -0.9655 -0.9655 -0.4699 -0.4699 0.1186 0.1186 0.7570 0.7570 1.1124 1.1124 1.8014 1.8014 2.0162 2.0162 2.1814 2.1814 2.5844 2.5844 3.7698 3.7698 4.0784 4.0784 11.8898 11.8898 14.0130 14.0130 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.5132-0.1349 ( 1417 PWs) bands (ev): -13.2869 -13.2869 -13.1272 -13.1272 -0.7259 -0.7259 -0.3260 -0.3260 0.2017 0.2017 0.5240 0.5240 0.7295 0.7295 1.4445 1.4445 1.9562 1.9562 2.1998 2.1998 2.6187 2.6187 3.6908 3.6908 4.0046 4.0046 12.6560 12.6560 14.3029 14.3029 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.5132-0.2698 ( 1414 PWs) bands (ev): -13.2445 -13.2445 -13.1637 -13.1637 -0.7776 -0.7776 -0.4732 -0.4732 0.2580 0.2580 0.5890 0.5890 0.7632 0.7632 1.3745 1.3745 1.9552 1.9552 2.1849 2.1849 2.4635 2.4635 3.9725 3.9725 4.1097 4.1097 12.6752 12.6752 14.3370 14.3370 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.2474 ev ! total energy = -165.11531086 Ry Harris-Foulkes estimate = -165.11531086 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -58.59063980 Ry hartree contribution = 47.79871937 Ry xc contribution = -55.79972855 Ry ewald contribution = -98.52366188 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 20 iterations Writing output data file NiO2.save init_run : 0.84s CPU 0.91s WALL ( 1 calls) electrons : 29.22s CPU 30.17s WALL ( 1 calls) Called by init_run: wfcinit : 0.45s CPU 0.48s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 24.33s CPU 25.17s WALL ( 20 calls) sum_band : 4.42s CPU 4.50s WALL ( 20 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 21 calls) v_h : 0.01s CPU 0.00s WALL ( 21 calls) v_xc : 0.02s CPU 0.04s WALL ( 21 calls) newd : 0.39s CPU 0.40s WALL ( 21 calls) mix_rho : 0.04s CPU 0.03s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.05s WALL ( 2050 calls) cegterg : 23.65s CPU 24.33s WALL ( 1000 calls) Called by sum_band: sum_band:bec : 1.16s CPU 1.14s WALL ( 1000 calls) addusdens : 0.21s CPU 0.22s WALL ( 20 calls) Called by *egterg: h_psi : 14.43s CPU 14.93s WALL ( 3210 calls) s_psi : 0.42s CPU 0.45s WALL ( 3210 calls) g_psi : 0.03s CPU 0.02s WALL ( 2160 calls) cdiaghg : 7.60s CPU 7.73s WALL ( 3160 calls) cegterg:over : 0.52s CPU 0.54s WALL ( 2160 calls) cegterg:upda : 0.41s CPU 0.38s WALL ( 2160 calls) cegterg:last : 0.19s CPU 0.20s WALL ( 1000 calls) cdiaghg:chol : 0.42s CPU 0.41s WALL ( 3160 calls) cdiaghg:inve : 0.11s CPU 0.11s WALL ( 3160 calls) cdiaghg:para : 0.48s CPU 0.52s WALL ( 6320 calls) Called by h_psi: h_psi:vloc : 13.17s CPU 13.77s WALL ( 3210 calls) h_psi:vnl : 1.23s CPU 1.14s WALL ( 3210 calls) add_vuspsi : 0.67s CPU 0.61s WALL ( 3210 calls) General routines calbec : 0.72s CPU 0.71s WALL ( 4210 calls) fft : 0.07s CPU 0.08s WALL ( 635 calls) ffts : 0.02s CPU 0.01s WALL ( 164 calls) fftw : 14.96s CPU 15.59s WALL ( 357164 calls) interpolate : 0.04s CPU 0.03s WALL ( 164 calls) Parallel routines fft_scatter : 6.86s CPU 7.08s WALL ( 357963 calls) PWSCF : 32.11s CPU 34.69s WALL This run was terminated on: 20:55:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=