Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 8:37 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 3 723 313 51 Max 22 13 4 730 327 58 Sum 769 451 139 26115 11517 1983 bravais-lattice index = 14 lattice parameter (alat) = 5.9148 a.u. unit-cell volume = 265.0921 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 24.00 number of Kohn-Sham states= 32 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)= 5.914842 celldm(2)= 1.000000 celldm(3)= 1.479233 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 1.479233 ) 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 0.676026 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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) H 1.00 1.00790 H( 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 0.1352052), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2704104), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1352052), wk = 0.0148148 k( 6) = ( 0.0000000 0.1283001 0.2704104), wk = 0.0148148 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1352052), wk = 0.0148148 k( 9) = ( 0.0000000 0.2566001 0.2704104), wk = 0.0148148 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1352052), wk = 0.0148148 k( 12) = ( 0.0000000 0.3849002 0.2704104), wk = 0.0148148 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1352052), wk = 0.0148148 k( 15) = ( 0.0000000 0.5132002 0.2704104), wk = 0.0148148 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1352052), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2704104), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1352052), wk = 0.0296296 k( 21) = ( 0.1111111 0.3207501 0.2704104), wk = 0.0296296 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1352052), wk = 0.0296296 k( 24) = ( 0.1111111 0.4490502 0.2704104), wk = 0.0296296 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1352052), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2704104), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1352052), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2704104), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1352052), wk = 0.0296296 k( 33) = ( 0.2222222 0.5132002 0.2704104), wk = 0.0296296 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1352052), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2704104), wk = 0.0098765 k( 37) = ( 0.0000000 0.1283001 -0.1352052), wk = 0.0148148 k( 38) = ( 0.0000000 0.1283001 -0.2704104), wk = 0.0148148 k( 39) = ( 0.0000000 0.2566001 -0.1352052), wk = 0.0148148 k( 40) = ( 0.0000000 0.2566001 -0.2704104), wk = 0.0148148 k( 41) = ( 0.0000000 0.3849002 -0.1352052), wk = 0.0148148 k( 42) = ( 0.0000000 0.3849002 -0.2704104), wk = 0.0148148 k( 43) = ( 0.0000000 0.5132002 -0.1352052), wk = 0.0148148 k( 44) = ( 0.0000000 0.5132002 -0.2704104), wk = 0.0148148 k( 45) = ( -0.1111111 0.3207501 -0.1352052), wk = 0.0296296 k( 46) = ( -0.1111111 0.3207501 -0.2704104), wk = 0.0296296 k( 47) = ( -0.1111111 0.4490502 -0.1352052), wk = 0.0296296 k( 48) = ( -0.1111111 0.4490502 -0.2704104), wk = 0.0296296 k( 49) = ( -0.2222222 0.5132002 -0.1352052), wk = 0.0296296 k( 50) = ( -0.2222222 0.5132002 -0.2704104), 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: 26115 G-vectors FFT dimensions: ( 36, 36, 54) Smooth grid: 11517 G-vectors FFT dimensions: ( 25, 25, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 84, 32) NL pseudopotentials 0.04 Mb ( 42, 66) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 725) G-vector shells 0.00 Mb ( 362) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 84, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.06 Mb ( 66, 2, 32) 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 23.99973, renormalised to 24.00000 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 2.1 secs per-process dynamical memory: 21.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 3.9 secs total energy = -167.43249083 Ry Harris-Foulkes estimate = -167.74011441 Ry estimated scf accuracy < 0.46161604 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-03, avg # of iterations = 3.6 total cpu time spent up to now is 6.2 secs total energy = -167.54623340 Ry Harris-Foulkes estimate = -167.77291632 Ry estimated scf accuracy < 0.47693972 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-03, avg # of iterations = 1.3 total cpu time spent up to now is 7.5 secs total energy = -167.60018417 Ry Harris-Foulkes estimate = -167.61094062 Ry estimated scf accuracy < 0.02383234 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.93E-05, avg # of iterations = 4.3 total cpu time spent up to now is 10.3 secs total energy = -167.64330996 Ry Harris-Foulkes estimate = -167.65344304 Ry estimated scf accuracy < 0.04470793 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.93E-05, avg # of iterations = 2.0 total cpu time spent up to now is 11.8 secs total energy = -167.64087868 Ry Harris-Foulkes estimate = -167.64870205 Ry estimated scf accuracy < 0.02685490 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.93E-05, avg # of iterations = 1.0 total cpu time spent up to now is 13.1 secs total energy = -167.64046023 Ry Harris-Foulkes estimate = -167.64243624 Ry estimated scf accuracy < 0.00536013 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-05, avg # of iterations = 3.6 total cpu time spent up to now is 15.1 secs total energy = -167.64221419 Ry Harris-Foulkes estimate = -167.64223375 Ry estimated scf accuracy < 0.00004584 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-07, avg # of iterations = 3.2 total cpu time spent up to now is 17.1 secs total energy = -167.64223972 Ry Harris-Foulkes estimate = -167.64223930 Ry estimated scf accuracy < 0.00000116 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-09, avg # of iterations = 2.8 total cpu time spent up to now is 18.8 secs total energy = -167.64223935 Ry Harris-Foulkes estimate = -167.64224008 Ry estimated scf accuracy < 0.00000295 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-09, avg # of iterations = 1.0 total cpu time spent up to now is 20.1 secs total energy = -167.64223909 Ry Harris-Foulkes estimate = -167.64223944 Ry estimated scf accuracy < 0.00000112 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-09, avg # of iterations = 2.2 total cpu time spent up to now is 21.6 secs total energy = -167.64223923 Ry Harris-Foulkes estimate = -167.64223923 Ry estimated scf accuracy < 0.00000008 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-10, avg # of iterations = 3.3 total cpu time spent up to now is 23.4 secs total energy = -167.64223925 Ry Harris-Foulkes estimate = -167.64223925 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-10, avg # of iterations = 1.1 total cpu time spent up to now is 24.6 secs total energy = -167.64223925 Ry Harris-Foulkes estimate = -167.64223925 Ry estimated scf accuracy < 0.00000004 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-10, avg # of iterations = 1.0 total cpu time spent up to now is 25.9 secs total energy = -167.64223925 Ry Harris-Foulkes estimate = -167.64223925 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 1.0 total cpu time spent up to now is 27.1 secs total energy = -167.64223924 Ry Harris-Foulkes estimate = -167.64223925 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 2.1 total cpu time spent up to now is 28.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1459 PWs) bands (ev): -14.3100 -14.3100 -12.8170 -12.8170 -3.0872 -3.0872 0.9603 0.9603 1.9425 1.9425 1.9518 1.9518 3.6796 3.6796 3.7094 3.7094 5.1878 5.1878 5.2549 5.2549 5.3720 5.3720 6.8508 6.8508 6.9030 6.9030 7.7494 7.7494 11.8079 11.8079 15.6745 15.6745 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 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 0.1352 ( 1465 PWs) bands (ev): -14.2013 -14.2013 -12.9742 -12.9742 -2.7592 -2.7592 0.4383 0.4383 1.9830 1.9830 1.9928 1.9928 3.6001 3.6001 3.6293 3.6293 5.1792 5.1792 5.2504 5.2504 5.3591 5.3591 6.9060 6.9060 6.9560 6.9560 8.3987 8.3987 12.0265 12.0265 15.1583 15.1583 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 0.0000 0.0000 k = 0.0000 0.0000 0.2704 ( 1447 PWs) bands (ev): -13.9294 -13.9294 -13.3219 -13.3219 -1.8896 -1.8896 -0.6865 -0.6865 2.0563 2.0563 2.0670 2.0670 3.4671 3.4671 3.4958 3.4958 5.1622 5.1622 5.2432 5.2432 5.3384 5.3384 6.9927 6.9927 7.0396 7.0396 9.8015 9.8015 11.8663 11.8663 14.8451 14.8451 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 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 1457 PWs) bands (ev): -14.2277 -14.2277 -12.8177 -12.8177 -2.9494 -2.9494 0.8014 0.8014 1.8821 1.8821 1.9733 1.9733 3.0656 3.0656 3.5172 3.5172 5.2143 5.2143 5.3333 5.3333 5.4324 5.4324 6.7821 6.7821 6.8743 6.8743 8.3524 8.3524 12.2547 12.2547 15.5899 15.5899 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1352 ( 1449 PWs) bands (ev): -14.1236 -14.1236 -12.9639 -12.9639 -2.6509 -2.6509 0.2823 0.2823 1.9022 1.9022 2.0606 2.0606 3.1918 3.1918 3.3573 3.3573 5.1925 5.1925 5.3387 5.3387 5.4370 5.4370 6.7396 6.7396 6.9676 6.9676 8.9038 8.9038 12.4640 12.4640 15.0257 15.0257 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 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2704 ( 1445 PWs) bands (ev): -13.8675 -13.8675 -13.2854 -13.2854 -1.8645 -1.8645 -0.7860 -0.7860 2.0502 2.0502 2.1147 2.1147 3.1688 3.1688 3.2785 3.2785 5.1858 5.1858 5.3393 5.3393 5.4427 5.4427 6.7040 6.7040 7.0044 7.0044 10.2038 10.2038 12.2076 12.2076 14.6502 14.6502 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 0.0428 0.0428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 1449 PWs) bands (ev): -14.0025 -14.0025 -12.8307 -12.8307 -2.5638 -2.5638 0.4115 0.4115 1.5689 1.5689 2.0440 2.0440 2.0596 2.0596 3.1503 3.1503 5.1538 5.1538 5.4685 5.4685 5.5718 5.5718 6.6023 6.6023 6.8807 6.8807 9.5887 9.5887 13.1550 13.1550 15.3388 15.3388 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 0.9874 0.9874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1352 ( 1459 PWs) bands (ev): -13.9099 -13.9099 -12.9506 -12.9506 -2.3344 -2.3344 -0.0953 -0.0953 1.6647 1.6647 2.1785 2.1785 2.2537 2.2537 2.9535 2.9535 5.1320 5.1320 5.4727 5.4727 5.5726 5.5726 6.6524 6.6524 6.9630 6.9630 9.8931 9.8931 13.3882 13.3882 14.6426 14.6426 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 0.6641 0.6641 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.2704 ( 1447 PWs) bands (ev): -13.6988 -13.6988 -13.2002 -13.2002 -1.7768 -1.7768 -1.0354 -1.0354 1.9785 1.9785 2.1775 2.1775 2.4589 2.4589 2.9670 2.9670 5.1400 5.1400 5.4948 5.4948 5.5945 5.5945 6.4146 6.4146 6.9265 6.9265 10.9303 10.9303 12.8809 12.8809 14.2647 14.2647 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1451 PWs) bands (ev): -13.6992 -13.6992 -12.8822 -12.8822 -2.0151 -2.0151 -0.0897 -0.0897 0.7666 0.7666 1.6690 1.6690 2.1500 2.1500 2.7876 2.7876 5.0517 5.0517 5.5585 5.5585 5.6740 5.6740 6.4481 6.4481 6.9482 6.9482 10.7867 10.7867 13.6231 13.6231 14.9183 14.9183 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1352 ( 1444 PWs) bands (ev): -13.6237 -13.6237 -12.9682 -12.9682 -1.8832 -1.8832 -0.5622 -0.5622 1.0645 1.0645 1.7326 1.7326 2.2980 2.2980 2.6125 2.6125 5.0457 5.0457 5.5549 5.5549 5.6631 5.6631 6.6268 6.6268 6.9693 6.9693 10.8541 10.8541 13.8964 13.8964 14.1957 14.1957 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 0.9285 0.9285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2704 ( 1442 PWs) bands (ev): -13.4826 -13.4826 -13.1178 -13.1178 -1.6435 -1.6435 -1.3299 -1.3299 1.6743 1.6743 1.9093 1.9093 2.1556 2.1556 2.8016 2.8016 5.0716 5.0716 5.5567 5.5567 5.6713 5.6713 6.4396 6.4396 6.8718 6.8718 11.4793 11.4793 13.0223 13.0223 14.3269 14.3269 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 1442 PWs) bands (ev): -13.4311 -13.4311 -12.9791 -12.9791 -1.4673 -1.4673 -0.5686 -0.5686 0.2021 0.2021 1.5434 1.5434 2.2857 2.2857 2.5087 2.5087 4.9769 4.9769 5.5685 5.5685 5.7168 5.7168 6.3802 6.3802 7.0136 7.0136 11.5690 11.5690 13.4992 13.4992 14.3702 14.3702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1352 ( 1435 PWs) bands (ev): -13.3866 -13.3866 -13.0206 -13.0206 -1.5408 -1.5408 -0.9265 -0.9265 0.5622 0.5622 1.6839 1.6839 2.2232 2.2232 2.5890 2.5890 4.9889 4.9889 5.5708 5.5708 5.7096 5.7096 6.5087 6.5087 6.9703 6.9703 11.4560 11.4560 13.5530 13.5530 14.2075 14.2075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2704 ( 1438 PWs) bands (ev): -13.3279 -13.3279 -13.0697 -13.0697 -1.6985 -1.6985 -1.3850 -1.3850 1.2056 1.2056 1.8873 1.8873 2.0528 2.0528 2.8247 2.8247 5.0211 5.0211 5.5686 5.5686 5.7050 5.7050 6.4829 6.4829 6.8524 6.8524 11.7082 11.7082 12.8154 12.8154 14.5780 14.5780 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 1459 PWs) bands (ev): -14.0738 -14.0738 -12.8244 -12.8244 -2.6879 -2.6879 0.5328 0.5328 1.7520 1.7520 1.9945 1.9945 2.2679 2.2679 3.2288 3.2288 5.2324 5.2324 5.4144 5.4144 5.5352 5.5352 6.7155 6.7155 6.7717 6.7717 9.2607 9.2607 12.9287 12.9287 15.4167 15.4167 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 0.0188 0.0188 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1352 ( 1461 PWs) bands (ev): -13.9813 -13.9813 -12.9469 -12.9469 -2.4604 -2.4604 0.0073 0.0073 1.8298 1.8298 2.0890 2.0890 2.4855 2.4855 3.1586 3.1586 5.2310 5.2310 5.4120 5.4120 5.5510 5.5510 6.6025 6.6025 6.8018 6.8018 9.7128 9.7128 13.1303 13.1303 14.7554 14.7554 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 0.9873 0.9873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2704 ( 1440 PWs) bands (ev): -13.7564 -13.7564 -13.2192 -13.2192 -1.8356 -1.8356 -0.9431 -0.9431 2.0155 2.0155 2.1947 2.1947 2.6459 2.6459 3.0591 3.0591 5.2289 5.2289 5.4119 5.4119 5.5864 5.5864 6.4177 6.4177 6.8776 6.8776 10.7806 10.7806 12.7285 12.7285 14.3212 14.3212 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 1456 PWs) bands (ev): -13.8087 -13.8087 -12.8559 -12.8559 -2.2218 -2.2218 0.1037 0.1037 1.2212 1.2212 1.6363 1.6363 2.0134 2.0134 2.8957 2.8957 5.1854 5.1854 5.5195 5.5195 5.6508 5.6508 6.5165 6.5165 6.7790 6.7790 10.4682 10.4682 13.6059 13.6059 15.1057 15.1057 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1352 ( 1448 PWs) bands (ev): -13.7311 -13.7311 -12.9483 -12.9483 -2.0779 -2.0779 -0.3907 -0.3907 1.4846 1.4846 1.7674 1.7674 2.1982 2.1982 2.6937 2.6937 5.1901 5.1901 5.4937 5.4937 5.6525 5.6525 6.6329 6.6329 6.7638 6.7638 10.6652 10.6652 13.8465 13.8465 14.4143 14.4143 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 0.8925 0.8925 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2704 ( 1443 PWs) bands (ev): -13.5622 -13.5622 -13.1366 -13.1366 -1.7203 -1.7203 -1.1935 -1.1935 1.8919 1.8919 2.0124 2.0124 2.2805 2.2805 2.6377 2.6377 5.1977 5.1977 5.4872 5.4872 5.6666 5.6666 6.3777 6.3777 6.8236 6.8236 11.4109 11.4109 13.1348 13.1348 14.2546 14.2546 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 1436 PWs) bands (ev): -13.5150 -13.5150 -12.9349 -12.9349 -1.6679 -1.6679 -0.3808 -0.3808 0.4962 0.4962 1.4916 1.4916 2.0671 2.0671 2.6075 2.6075 5.1270 5.1270 5.5585 5.5585 5.7013 5.7013 6.3897 6.3897 6.8119 6.8119 11.5061 11.5061 13.6430 13.6430 14.6858 14.6858 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1352 ( 1442 PWs) bands (ev): -13.4583 -13.4583 -12.9928 -12.9928 -1.6391 -1.6391 -0.7969 -0.7969 0.8139 0.8139 1.6039 1.6039 2.2879 2.2879 2.3785 2.3785 5.1345 5.1345 5.5445 5.5445 5.6881 5.6881 6.5740 6.5740 6.8000 6.8000 11.4785 11.4785 13.7154 13.7154 14.3740 14.3740 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 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.2704 ( 1436 PWs) bands (ev): -13.3643 -13.3643 -13.0831 -13.0831 -1.6007 -1.6007 -1.3965 -1.3965 1.4201 1.4201 1.8184 1.8184 2.1154 2.1154 2.5449 2.5449 5.1410 5.1410 5.5345 5.5345 5.6847 5.6847 6.4962 6.4962 6.8172 6.8172 11.8176 11.8176 12.9926 12.9926 14.6080 14.6080 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 1412 PWs) bands (ev): -13.3488 -13.3488 -13.0137 -13.0137 -1.3047 -1.3047 -0.6996 -0.6996 0.2166 0.2166 1.4508 1.4508 2.1368 2.1368 2.4471 2.4471 5.1048 5.1048 5.5546 5.5546 5.7067 5.7067 6.3599 6.3599 6.8259 6.8259 11.9717 11.9717 13.4741 13.4741 14.4317 14.4317 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1352 ( 1433 PWs) bands (ev): -13.3278 -13.3278 -13.0278 -13.0278 -1.5086 -1.5086 -0.9603 -0.9603 0.5899 0.5899 1.6575 1.6575 2.0784 2.0784 2.5160 2.5160 5.1076 5.1076 5.5535 5.5535 5.7014 5.7014 6.4011 6.4011 6.8311 6.8311 11.8488 11.8488 13.4166 13.4166 14.4779 14.4779 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.2704 ( 1443 PWs) bands (ev): -13.2880 -13.2880 -13.0563 -13.0563 -1.7108 -1.7108 -1.3308 -1.3308 1.1679 1.1679 1.8685 1.8685 1.9868 1.9868 2.5881 2.5881 5.1132 5.1132 5.5523 5.5523 5.6923 5.6923 6.4957 6.4957 6.8107 6.8107 11.9593 11.9593 12.8554 12.8554 14.7831 14.7831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 1455 PWs) bands (ev): -13.5495 -13.5495 -12.9157 -12.9157 -1.7512 -1.7512 -0.2937 -0.2937 0.8086 0.8086 1.3524 1.3524 1.8102 1.8102 2.7163 2.7163 5.2437 5.2437 5.5537 5.5537 5.6922 5.6922 6.4143 6.4143 6.6012 6.6012 11.5415 11.5415 13.7599 13.7599 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 1.0000 1.0000 0.9884 0.9884 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1352 ( 1439 PWs) bands (ev): -13.5006 -13.5006 -12.9649 -12.9649 -1.7608 -1.7608 -0.7143 -0.7143 1.1791 1.1791 1.5241 1.5241 1.9211 1.9211 2.5875 2.5875 5.2564 5.2564 5.5221 5.5221 5.6841 5.6841 6.4199 6.4199 6.6754 6.6754 11.6141 11.6141 13.6860 13.6860 14.8186 14.8186 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 0.2671 0.2671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.2704 ( 1440 PWs) bands (ev): -13.3917 -13.3917 -13.0744 -13.0744 -1.6619 -1.6619 -1.2950 -1.2950 1.6235 1.6235 1.8359 1.8359 2.1201 2.1201 2.2786 2.2786 5.2704 5.2704 5.4681 5.4681 5.6784 5.6784 6.4434 6.4434 6.7582 6.7582 11.9683 11.9683 13.1136 13.1136 14.7469 14.7469 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 1432 PWs) bands (ev): -13.3124 -13.3124 -13.0176 -13.0176 -1.2950 -1.2950 -0.6864 -0.6864 0.5042 0.5042 1.3159 1.3159 1.6013 1.6013 2.6243 2.6243 5.2881 5.2881 5.5297 5.5297 5.6836 5.6836 6.3477 6.3477 6.5046 6.5046 12.4069 12.4069 13.5206 13.5206 14.7516 14.7516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1352 ( 1431 PWs) bands (ev): -13.2842 -13.2842 -13.0398 -13.0398 -1.3948 -1.3948 -0.9776 -0.9776 0.7679 0.7679 1.4931 1.4931 1.7590 1.7590 2.4467 2.4467 5.2957 5.2957 5.5079 5.5079 5.6685 5.6685 6.4635 6.4635 6.5988 6.5988 12.3214 12.3214 13.4514 13.4514 14.7656 14.7656 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 0.9903 0.9903 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2704 ( 1432 PWs) bands (ev): -13.2377 -13.2377 -13.0756 -13.0756 -1.5221 -1.5221 -1.3694 -1.3694 1.2709 1.2709 1.7470 1.7470 1.9335 1.9335 2.1117 2.1117 5.2894 5.2894 5.4955 5.4955 5.6538 5.6538 6.5958 6.5958 6.7677 6.7677 12.3693 12.3693 13.0253 13.0253 14.9278 14.9278 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 0.9922 0.9922 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 1440 PWs) bands (ev): -13.1416 -13.1416 -13.1398 -13.1398 -0.9783 -0.9783 -0.9765 -0.9765 0.6465 0.6465 1.2535 1.2535 1.2572 1.2572 2.6673 2.6673 5.3645 5.3645 5.4952 5.4952 5.6659 5.6659 6.3167 6.3167 6.3764 6.3764 13.1254 13.1254 13.1377 13.1377 14.8512 14.8512 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1352 ( 1431 PWs) bands (ev): -13.1376 -13.1376 -13.1359 -13.1359 -1.1594 -1.1594 -1.1562 -1.1562 0.8009 0.8009 1.4647 1.4647 1.4673 1.4673 2.4451 2.4451 5.3761 5.3761 5.4807 5.4807 5.6429 5.6429 6.4545 6.4545 6.5020 6.5020 13.0430 13.0430 13.0478 13.0478 14.8597 14.8597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2704 ( 1446 PWs) bands (ev): -13.1312 -13.1312 -13.1296 -13.1296 -1.4014 -1.4014 -1.3965 -1.3965 1.2034 1.2034 1.7506 1.7506 1.7526 1.7526 1.9369 1.9369 5.3930 5.3930 5.4623 5.4623 5.6173 5.6173 6.6894 6.6894 6.7227 6.7227 12.8683 12.8683 12.8781 12.8781 14.7901 14.7901 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 0.1154 0.1154 0.0111 0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.1352 ( 1449 PWs) bands (ev): -14.1251 -14.1251 -12.9615 -12.9615 -2.6605 -2.6605 0.2727 0.2727 1.9663 1.9663 2.0133 2.0133 3.0665 3.0665 3.5430 3.5430 5.2196 5.2196 5.3347 5.3347 5.4339 5.4339 6.7117 6.7117 6.8492 6.8492 8.9783 8.9783 12.4489 12.4489 15.0142 15.0142 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 0.0247 0.0247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.2704 ( 1445 PWs) bands (ev): -13.8695 -13.8695 -13.2829 -13.2829 -1.8769 -1.8769 -0.7818 -0.7818 2.0467 2.0467 2.1414 2.1414 3.0539 3.0539 3.3998 3.3998 5.2036 5.2036 5.3372 5.3372 5.4414 5.4414 6.7200 6.7200 6.9330 6.9330 10.2274 10.2274 12.2009 12.2009 14.6304 14.6304 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 0.0136 0.0136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.1352 ( 1459 PWs) bands (ev): -13.9207 -13.9207 -12.9349 -12.9349 -2.4037 -2.4037 -0.1281 -0.1281 1.8282 1.8282 1.9818 1.9818 2.3144 2.3144 3.2677 3.2677 5.1734 5.1734 5.4919 5.4919 5.5950 5.5950 6.3359 6.3359 6.7885 6.7885 10.0731 10.0731 13.3386 13.3386 14.6206 14.6206 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.2704 ( 1447 PWs) bands (ev): -13.7123 -13.7123 -13.1837 -13.1837 -1.8660 -1.8660 -0.9908 -0.9908 2.0454 2.0454 2.1988 2.1988 2.3415 2.3415 3.1712 3.1712 5.1656 5.1656 5.5113 5.5113 5.6250 5.6250 6.2513 6.2513 6.8189 6.8189 10.9950 10.9950 12.8947 12.8947 14.1662 14.1662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1352 ( 1444 PWs) bands (ev): -13.6515 -13.6515 -12.9318 -12.9318 -2.0610 -2.0610 -0.5692 -0.5692 1.1806 1.1806 2.0176 2.0176 2.0328 2.0328 2.9848 2.9848 5.0797 5.0797 5.5669 5.5669 5.7021 5.7021 6.1689 6.1689 6.8358 6.8358 11.0316 11.0316 13.6177 13.6177 14.7250 14.7250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2704 ( 1442 PWs) bands (ev): -13.5138 -13.5138 -13.0813 -13.0813 -1.8689 -1.8689 -1.1823 -1.1823 1.6273 1.6273 2.0220 2.0220 2.1848 2.1848 2.9942 2.9942 5.0914 5.0914 5.5671 5.5671 5.6965 5.6965 6.1646 6.1646 6.7868 6.7868 11.5445 11.5445 13.0096 13.0096 14.3503 14.3503 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.1352 ( 1435 PWs) bands (ev): -13.4141 -13.4141 -12.9884 -12.9884 -1.7055 -1.7055 -0.8750 -0.8750 0.6542 0.6542 1.8233 1.8233 2.0888 2.0888 2.7586 2.7586 5.0024 5.0024 5.5654 5.5654 5.7182 5.7182 6.3021 6.3021 6.9239 6.9239 11.5370 11.5370 13.3900 13.3900 14.4662 14.4662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.2704 ( 1438 PWs) bands (ev): -13.3523 -13.3523 -13.0425 -13.0425 -1.8351 -1.8351 -1.2927 -1.2927 1.2065 1.2065 2.0025 2.0025 2.0110 2.0110 2.8975 2.8975 5.0287 5.0287 5.5650 5.5650 5.7095 5.7095 6.3521 6.3521 6.8228 6.8228 11.7445 11.7445 12.7828 12.7828 14.6819 14.6819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3208-0.1352 ( 1448 PWs) bands (ev): -13.7427 -13.7427 -12.9323 -12.9323 -2.1531 -2.1531 -0.4051 -0.4051 1.5464 1.5464 1.8968 1.8968 2.0382 2.0382 2.9269 2.9269 5.1923 5.1923 5.5316 5.5316 5.6696 5.6696 6.3123 6.3123 6.7548 6.7548 10.7622 10.7622 13.7448 13.7448 14.5776 14.5776 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3208-0.2704 ( 1443 PWs) bands (ev): -13.5761 -13.5761 -13.1201 -13.1201 -1.8172 -1.8172 -1.1352 -1.1352 1.8816 1.8816 2.0817 2.0817 2.1974 2.1974 2.8068 2.8068 5.2001 5.2001 5.5092 5.5092 5.6799 5.6799 6.2363 6.2363 6.7731 6.7731 11.4445 11.4445 13.1428 13.1428 14.2265 14.2265 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.4491-0.1352 ( 1442 PWs) bands (ev): -13.4845 -13.4845 -12.9610 -12.9610 -1.8019 -1.8019 -0.7668 -0.7668 0.9271 0.9271 1.8127 1.8127 1.9482 1.9482 2.7268 2.7268 5.1292 5.1292 5.5609 5.5609 5.7062 5.7062 6.2436 6.2436 6.8065 6.8065 11.5739 11.5739 13.4904 13.4904 14.9132 14.9132 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.4491-0.2704 ( 1436 PWs) bands (ev): -13.3911 -13.3911 -13.0528 -13.0528 -1.7928 -1.7928 -1.2586 -1.2586 1.4069 1.4069 1.9552 1.9552 2.0484 2.0484 2.6655 2.6655 5.1394 5.1394 5.5426 5.5426 5.6912 5.6912 6.3423 6.3423 6.7782 6.7782 11.8560 11.8560 12.9468 12.9468 14.7587 14.7587 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.5132-0.1352 ( 1431 PWs) bands (ev): -13.2944 -13.2944 -13.0286 -13.0286 -1.4518 -1.4518 -0.9501 -0.9501 0.8080 0.8080 1.5578 1.5578 1.6675 1.6675 2.5007 2.5007 5.2774 5.2774 5.5252 5.5252 5.6686 5.6686 6.3632 6.3632 6.6474 6.6474 12.3540 12.3540 13.3738 13.3738 14.8676 14.8676 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 0.7410 0.7410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.5132-0.2704 ( 1432 PWs) bands (ev): -13.2473 -13.2473 -13.0653 -13.0653 -1.5855 -1.5855 -1.3180 -1.3180 1.2767 1.2767 1.8121 1.8121 1.8555 1.8555 2.1509 2.1509 5.2826 5.2826 5.5039 5.5039 5.6527 5.6527 6.5719 6.5719 6.7609 6.7609 12.3866 12.3866 12.9930 12.9930 14.9641 14.9641 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 0.9986 0.9986 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.6617 ev ! total energy = -167.64223924 Ry Harris-Foulkes estimate = -167.64223924 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -54.30705776 Ry hartree contribution = 48.35874269 Ry xc contribution = -57.86876745 Ry ewald contribution = -103.82500157 Ry smearing contrib. (-TS) = -0.00015515 Ry convergence has been achieved in 16 iterations Writing output data file NixHOx2.save init_run : 0.64s CPU 0.71s WALL ( 1 calls) electrons : 25.54s CPU 26.47s WALL ( 1 calls) Called by init_run: wfcinit : 0.50s CPU 0.54s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 21.35s CPU 22.17s WALL ( 16 calls) sum_band : 3.80s CPU 3.89s WALL ( 16 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 17 calls) v_h : 0.00s CPU 0.00s WALL ( 17 calls) v_xc : 0.04s CPU 0.03s WALL ( 17 calls) newd : 0.33s CPU 0.33s WALL ( 17 calls) mix_rho : 0.02s CPU 0.02s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.05s WALL ( 1650 calls) cegterg : 20.86s CPU 21.42s WALL ( 800 calls) Called by sum_band: sum_band:bec : 0.89s CPU 0.93s WALL ( 800 calls) addusdens : 0.18s CPU 0.18s WALL ( 16 calls) Called by *egterg: h_psi : 12.44s CPU 12.98s WALL ( 2686 calls) s_psi : 0.35s CPU 0.39s WALL ( 2686 calls) g_psi : 0.02s CPU 0.02s WALL ( 1836 calls) cdiaghg : 7.17s CPU 7.05s WALL ( 2636 calls) cegterg:over : 0.40s CPU 0.46s WALL ( 1836 calls) cegterg:upda : 0.30s CPU 0.31s WALL ( 1836 calls) cegterg:last : 0.14s CPU 0.17s WALL ( 809 calls) cdiaghg:chol : 0.32s CPU 0.37s WALL ( 2636 calls) cdiaghg:inve : 0.11s CPU 0.12s WALL ( 2636 calls) cdiaghg:para : 0.52s CPU 0.46s WALL ( 5272 calls) Called by h_psi: h_psi:vloc : 11.27s CPU 11.84s WALL ( 2686 calls) h_psi:vnl : 1.16s CPU 1.12s WALL ( 2686 calls) add_vuspsi : 0.59s CPU 0.54s WALL ( 2686 calls) General routines calbec : 0.77s CPU 0.78s WALL ( 3486 calls) fft : 0.07s CPU 0.07s WALL ( 511 calls) ffts : 0.02s CPU 0.01s WALL ( 132 calls) fftw : 12.86s CPU 13.45s WALL ( 306264 calls) interpolate : 0.02s CPU 0.03s WALL ( 132 calls) Parallel routines fft_scatter : 5.70s CPU 6.06s WALL ( 306907 calls) PWSCF : 28.34s CPU 30.57s WALL This run was terminated on: 19: 9: 8 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=