Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54: 0 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 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 83 48 13 3451 1514 230 Max 84 49 15 3456 1537 236 Sum 2997 1749 505 124289 54963 8409 bravais-lattice index = 14 lattice parameter (alat) = 10.8092 a.u. unit-cell volume = 1262.9455 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 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)= 10.809233 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) N 5.00 14.00670 N( 1.00) 24 Sym. Ops., with inversion, found (18 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 17 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(17) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 1 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s(18) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 19 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) cart. s(19) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) isym = 20 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(20) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 21 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(21) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) cart. s(22) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) isym = 23 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(23) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 24 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) cart. s(24) = ( -0.0000000 0.0000000 1.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) double point group T_h (m-3) there are 14 classes and 6 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 2.00 -2.00 0.00 1.00 -1.00 G_6+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_7+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_5- 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 -2.00 2.00 0.00 -1.00 1.00 G_6- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 G_7- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 4S6 -4S6 G_5+ 1.00 -1.00 G_6+ -0.50 0.50 G_7+ -0.50 0.50 G_5- -1.00 1.00 G_6- 0.50 -0.50 G_7- 0.50 -0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6+ 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 0.87 -0.87 G_7+ 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 -0.87 0.87 G_5- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6- 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 -0.87 0.87 G_7- 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 0.87 -0.87 4S6 -4S6 G_5+ 0.00 0.00 G_6+ -0.87 0.87 G_7+ 0.87 -0.87 G_5- 0.00 0.00 G_6- 0.87 -0.87 G_7- -0.87 0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E i 13 inversion -i -13 inversion E 3s_h-3s_h 14 -14 15 -15 16 -16 inv. 180 deg rotation - cart. axis [0,0,1] 4S6' 21 24 22 23 inv. 120 deg rotation - cart. axis [1,1,1] -4S6' -21 -24 -22 -23 inv. 120 deg rotation - cart. axis [1,1,1] E 4S6 17 19 20 18 inv. 120 deg rotation - cart. axis [-1,-1,-1] -4S6 -17 -19 -20 -18 inv. 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 124289 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 54963 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 392, 76) NL pseudopotentials 0.50 Mb ( 196, 168) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3453) G-vector shells 0.00 Mb ( 639) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.82 Mb ( 392, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.39 Mb ( 168, 2, 76) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 63.99994, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 1.9 secs per-process dynamical memory: 19.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 4.1 secs total energy = -290.88391348 Ry Harris-Foulkes estimate = -291.57107265 Ry estimated scf accuracy < 0.96479099 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-03, avg # of iterations = 4.0 total cpu time spent up to now is 6.8 secs total energy = -291.05012840 Ry Harris-Foulkes estimate = -291.56916892 Ry estimated scf accuracy < 1.05738942 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-03, avg # of iterations = 2.7 total cpu time spent up to now is 8.8 secs total energy = -291.22194170 Ry Harris-Foulkes estimate = -291.22695309 Ry estimated scf accuracy < 0.01358674 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-05, avg # of iterations = 4.6 total cpu time spent up to now is 12.5 secs total energy = -291.26904358 Ry Harris-Foulkes estimate = -291.29187671 Ry estimated scf accuracy < 0.04915791 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-05, avg # of iterations = 4.0 total cpu time spent up to now is 15.5 secs total energy = -291.27924327 Ry Harris-Foulkes estimate = -291.27948752 Ry estimated scf accuracy < 0.00042782 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-07, avg # of iterations = 4.7 total cpu time spent up to now is 17.9 secs total energy = -291.27937340 Ry Harris-Foulkes estimate = -291.27945419 Ry estimated scf accuracy < 0.00017468 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-07, avg # of iterations = 3.5 total cpu time spent up to now is 20.2 secs total energy = -291.27941141 Ry Harris-Foulkes estimate = -291.27941234 Ry estimated scf accuracy < 0.00001034 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 4.2 total cpu time spent up to now is 22.5 secs total energy = -291.27941729 Ry Harris-Foulkes estimate = -291.27941637 Ry estimated scf accuracy < 0.00000297 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-09, avg # of iterations = 1.0 total cpu time spent up to now is 24.2 secs total energy = -291.27941643 Ry Harris-Foulkes estimate = -291.27941744 Ry estimated scf accuracy < 0.00000583 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-09, avg # of iterations = 1.0 total cpu time spent up to now is 25.8 secs total energy = -291.27941582 Ry Harris-Foulkes estimate = -291.27941652 Ry estimated scf accuracy < 0.00000319 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-09, avg # of iterations = 1.1 total cpu time spent up to now is 27.5 secs total energy = -291.27941576 Ry Harris-Foulkes estimate = -291.27941593 Ry estimated scf accuracy < 0.00000122 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-09, avg # of iterations = 2.3 total cpu time spent up to now is 29.3 secs total energy = -291.27941586 Ry Harris-Foulkes estimate = -291.27941584 Ry estimated scf accuracy < 0.00000053 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-10, avg # of iterations = 1.5 total cpu time spent up to now is 31.0 secs total energy = -291.27941567 Ry Harris-Foulkes estimate = -291.27941587 Ry estimated scf accuracy < 0.00000054 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-10, avg # of iterations = 3.2 total cpu time spent up to now is 33.0 secs total energy = -291.27941574 Ry Harris-Foulkes estimate = -291.27941575 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-11, avg # of iterations = 4.2 total cpu time spent up to now is 36.0 secs total energy = -291.27941582 Ry Harris-Foulkes estimate = -291.27941580 Ry estimated scf accuracy < 0.00000015 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-11, avg # of iterations = 1.0 total cpu time spent up to now is 37.6 secs total energy = -291.27941576 Ry Harris-Foulkes estimate = -291.27941582 Ry estimated scf accuracy < 0.00000022 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-11, avg # of iterations = 2.0 total cpu time spent up to now is 39.4 secs total energy = -291.27941578 Ry Harris-Foulkes estimate = -291.27941577 Ry estimated scf accuracy < 0.00000008 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-11, avg # of iterations = 1.0 total cpu time spent up to now is 41.1 secs total energy = -291.27941577 Ry Harris-Foulkes estimate = -291.27941578 Ry estimated scf accuracy < 0.00000009 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-11, avg # of iterations = 1.0 total cpu time spent up to now is 42.7 secs total energy = -291.27941574 Ry Harris-Foulkes estimate = -291.27941577 Ry estimated scf accuracy < 0.00000006 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-11, avg # of iterations = 4.0 total cpu time spent up to now is 45.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6931 PWs) bands (ev): -28.4737 -28.4737 -28.4324 -28.4324 -28.4324 -28.4324 -28.4324 -28.4324 -21.1403 -21.1403 -21.1403 -21.1403 -21.1402 -21.1402 -21.1203 -21.1203 -9.6150 -9.6150 -9.5999 -9.5999 -9.5999 -9.5999 -9.4490 -9.4490 -9.4490 -9.4490 -9.3254 -9.3254 -9.3081 -9.3081 -9.3081 -9.3081 -7.5820 -7.5820 -6.8037 -6.8037 -6.8035 -6.8035 -6.8035 -6.8035 -5.4020 -5.4020 -5.4020 -5.4020 -5.4010 -5.4010 -4.9712 -4.9712 -1.2994 -1.2994 -1.2908 -1.2908 -1.2908 -1.2908 -0.5668 -0.5668 -0.5570 -0.5570 -0.5570 -0.5570 -0.2882 -0.2882 -0.2882 -0.2882 3.4844 3.4844 3.4975 3.4975 3.4975 3.4975 3.5157 3.5157 3.5157 3.5157 4.1795 4.1796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2500 ( 6896 PWs) bands (ev): -28.4676 -28.4676 -28.4384 -28.4384 -28.4324 -28.4324 -28.4324 -28.4324 -21.1403 -21.1403 -21.1403 -21.1403 -21.1374 -21.1374 -21.1233 -21.1233 -9.5984 -9.5984 -9.5846 -9.5846 -9.5779 -9.5779 -9.4756 -9.4756 -9.4327 -9.4327 -9.3676 -9.3676 -9.3462 -9.3462 -9.3335 -9.3335 -7.4284 -7.4284 -6.8770 -6.8770 -6.7900 -6.7900 -6.7884 -6.7884 -5.4345 -5.4345 -5.4249 -5.4249 -5.3591 -5.3591 -5.0547 -5.0547 -1.2062 -1.2062 -1.2007 -1.2007 -1.1341 -1.1341 -0.6159 -0.6159 -0.6094 -0.6094 -0.5162 -0.5162 -0.4217 -0.4217 -0.3237 -0.3237 3.4571 3.4571 3.4701 3.4701 3.5165 3.5165 3.5381 3.5381 3.5882 3.5882 4.0441 4.0441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5000 ( 6848 PWs) bands (ev): -28.4530 -28.4530 -28.4530 -28.4530 -28.4323 -28.4323 -28.4323 -28.4323 -21.1403 -21.1403 -21.1403 -21.1403 -21.1304 -21.1304 -21.1304 -21.1304 -9.5659 -9.5659 -9.5659 -9.5659 -9.5328 -9.5328 -9.5328 -9.5328 -9.4054 -9.4054 -9.4054 -9.4054 -9.3833 -9.3833 -9.3833 -9.3833 -7.1148 -7.1148 -7.1148 -7.1148 -6.7747 -6.7747 -6.7747 -6.7747 -5.4569 -5.4569 -5.4569 -5.4569 -5.2274 -5.2274 -5.2274 -5.2274 -1.0862 -1.0862 -1.0862 -1.0862 -0.7659 -0.7659 -0.7659 -0.7659 -0.6919 -0.6919 -0.6919 -0.6919 -0.4157 -0.4157 -0.4157 -0.4157 3.4254 3.4254 3.4254 3.4254 3.5655 3.5655 3.5655 3.5655 3.8016 3.8016 3.8016 3.8016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2500 ( 6849 PWs) bands (ev): -28.4624 -28.4624 -28.4375 -28.4375 -28.4375 -28.4375 -28.4332 -28.4332 -21.1399 -21.1399 -21.1379 -21.1379 -21.1379 -21.1379 -21.1259 -21.1259 -9.6136 -9.6136 -9.5883 -9.5883 -9.5274 -9.5274 -9.4862 -9.4862 -9.4365 -9.4365 -9.4231 -9.4231 -9.3478 -9.3478 -9.3276 -9.3276 -7.3136 -7.3136 -6.8599 -6.8599 -6.8579 -6.8579 -6.7970 -6.7970 -5.4379 -5.4379 -5.3892 -5.3892 -5.3816 -5.3816 -5.1206 -5.1206 -1.1173 -1.1173 -1.0677 -1.0677 -1.0592 -1.0592 -0.6454 -0.6454 -0.5845 -0.5845 -0.5770 -0.5770 -0.4694 -0.4694 -0.4163 -0.4163 3.4453 3.4453 3.4587 3.4587 3.4978 3.4978 3.6104 3.6104 3.6152 3.6152 3.8558 3.8558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 6856 PWs) bands (ev): -28.4500 -28.4500 -28.4500 -28.4500 -28.4353 -28.4353 -28.4353 -28.4353 -21.1390 -21.1390 -21.1390 -21.1390 -21.1320 -21.1320 -21.1320 -21.1320 -9.5770 -9.5770 -9.5770 -9.5770 -9.5507 -9.5507 -9.5507 -9.5507 -9.3901 -9.3901 -9.3901 -9.3901 -9.3741 -9.3741 -9.3741 -9.3741 -7.0643 -7.0643 -7.0643 -7.0643 -6.8234 -6.8234 -6.8234 -6.8234 -5.4268 -5.4268 -5.4268 -5.4268 -5.2651 -5.2651 -5.2651 -5.2651 -0.9806 -0.9806 -0.9806 -0.9806 -0.7494 -0.7494 -0.7494 -0.7494 -0.6926 -0.6926 -0.6926 -0.6926 -0.5007 -0.5007 -0.5007 -0.5007 3.4290 3.4290 3.4290 3.4290 3.5363 3.5363 3.5363 3.5363 3.8169 3.8169 3.8169 3.8170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.5000 ( 6872 PWs) bands (ev): -28.4426 -28.4426 -28.4426 -28.4426 -28.4426 -28.4426 -28.4426 -28.4426 -21.1356 -21.1356 -21.1356 -21.1356 -21.1356 -21.1356 -21.1356 -21.1356 -9.5825 -9.5825 -9.5825 -9.5825 -9.5707 -9.5707 -9.5707 -9.5707 -9.3777 -9.3777 -9.3777 -9.3777 -9.3655 -9.3655 -9.3655 -9.3655 -6.9430 -6.9430 -6.9430 -6.9430 -6.9428 -6.9428 -6.9428 -6.9428 -5.3500 -5.3500 -5.3500 -5.3500 -5.3492 -5.3492 -5.3492 -5.3492 -0.7603 -0.7603 -0.7603 -0.7603 -0.7594 -0.7594 -0.7594 -0.7594 -0.6838 -0.6838 -0.6838 -0.6838 -0.6832 -0.6832 -0.6832 -0.6832 3.4608 3.4608 3.4608 3.4608 3.4717 3.4717 3.4717 3.4717 3.8508 3.8521 3.8531 3.8608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2500 ( 6881 PWs) bands (ev): -28.4581 -28.4581 -28.4375 -28.4375 -28.4375 -28.4375 -28.4375 -28.4375 -21.1381 -21.1381 -21.1381 -21.1381 -21.1379 -21.1379 -21.1281 -21.1281 -9.6356 -9.6356 -9.5677 -9.5677 -9.5603 -9.5603 -9.4982 -9.4982 -9.4282 -9.4282 -9.4247 -9.4247 -9.3278 -9.3278 -9.3187 -9.3187 -7.2328 -7.2328 -6.8709 -6.8709 -6.8708 -6.8708 -6.8506 -6.8506 -5.4126 -5.4126 -5.3816 -5.3816 -5.3811 -5.3811 -5.1674 -5.1674 -1.0110 -1.0110 -0.9935 -0.9935 -0.9888 -0.9888 -0.6307 -0.6307 -0.6223 -0.6223 -0.6187 -0.6187 -0.4997 -0.4997 -0.4994 -0.4994 3.3837 3.3837 3.4552 3.4552 3.4621 3.4621 3.6818 3.6818 3.6913 3.6913 3.6930 3.6930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.5000 ( 6886 PWs) bands (ev): -28.4478 -28.4478 -28.4478 -28.4478 -28.4374 -28.4374 -28.4374 -28.4374 -21.1381 -21.1381 -21.1381 -21.1381 -21.1332 -21.1332 -21.1332 -21.1332 -9.6176 -9.6176 -9.6086 -9.6086 -9.5571 -9.5571 -9.5525 -9.5525 -9.3914 -9.3914 -9.3867 -9.3867 -9.3337 -9.3337 -9.3244 -9.3244 -7.0419 -7.0419 -7.0419 -7.0419 -6.8694 -6.8694 -6.8694 -6.8694 -5.3974 -5.3974 -5.3970 -5.3970 -5.2804 -5.2804 -5.2799 -5.2799 -0.9051 -0.9051 -0.9051 -0.9051 -0.7336 -0.7336 -0.7335 -0.7335 -0.6912 -0.6912 -0.6906 -0.6906 -0.5665 -0.5665 -0.5662 -0.5662 3.3772 3.3772 3.3862 3.3862 3.4988 3.4988 3.5029 3.5029 3.8002 3.8002 3.8043 3.8043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.5000 ( 6920 PWs) bands (ev): -28.4426 -28.4426 -28.4426 -28.4426 -28.4426 -28.4426 -28.4426 -28.4426 -21.1358 -21.1358 -21.1358 -21.1358 -21.1358 -21.1358 -21.1358 -21.1358 -9.6166 -9.6166 -9.6050 -9.6050 -9.6023 -9.6023 -9.6023 -9.6023 -9.3379 -9.3379 -9.3379 -9.3379 -9.3350 -9.3350 -9.3231 -9.3231 -6.9676 -6.9676 -6.9676 -6.9676 -6.9676 -6.9676 -6.9674 -6.9674 -5.3317 -5.3317 -5.3317 -5.3317 -5.3314 -5.3314 -5.3308 -5.3308 -0.7374 -0.7374 -0.7372 -0.7372 -0.7370 -0.7370 -0.7363 -0.7363 -0.6976 -0.6976 -0.6970 -0.6970 -0.6968 -0.6968 -0.6963 -0.6963 3.3738 3.3738 3.3867 3.3867 3.3886 3.3886 3.3887 3.3887 3.9469 3.9472 3.9474 3.9498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.5000 ( 6872 PWs) bands (ev): -28.4425 -28.4425 -28.4425 -28.4425 -28.4425 -28.4425 -28.4425 -28.4425 -21.1360 -21.1360 -21.1360 -21.1360 -21.1360 -21.1360 -21.1360 -21.1360 -9.6402 -9.6402 -9.6264 -9.6264 -9.6264 -9.6264 -9.6264 -9.6264 -9.3054 -9.3054 -9.3054 -9.3054 -9.3054 -9.3054 -9.2911 -9.2911 -6.9921 -6.9921 -6.9918 -6.9918 -6.9918 -6.9918 -6.9918 -6.9918 -5.3138 -5.3138 -5.3138 -5.3138 -5.3138 -5.3138 -5.3129 -5.3129 -0.7229 -0.7229 -0.7186 -0.7186 -0.7186 -0.7186 -0.7186 -0.7186 -0.7054 -0.7054 -0.7054 -0.7054 -0.7054 -0.7054 -0.7007 -0.7007 3.3074 3.3074 3.3222 3.3222 3.3222 3.3222 3.3222 3.3222 4.0270 4.0270 4.0271 4.0275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2500 ( 6856 PWs) bands (ev): -28.4500 -28.4500 -28.4500 -28.4500 -28.4353 -28.4353 -28.4353 -28.4353 -21.1390 -21.1390 -21.1390 -21.1390 -21.1320 -21.1320 -21.1320 -21.1320 -9.6068 -9.6068 -9.5953 -9.5953 -9.4992 -9.4992 -9.4887 -9.4887 -9.4554 -9.4554 -9.4454 -9.4454 -9.3528 -9.3528 -9.3404 -9.3404 -7.0647 -7.0647 -7.0645 -7.0645 -6.8228 -6.8228 -6.8227 -6.8227 -5.4282 -5.4282 -5.4278 -5.4278 -5.2643 -5.2643 -5.2637 -5.2637 -0.9877 -0.9877 -0.9876 -0.9876 -0.7399 -0.7399 -0.7397 -0.7397 -0.6846 -0.6846 -0.6841 -0.6841 -0.5118 -0.5118 -0.5114 -0.5114 3.4166 3.4166 3.4282 3.4282 3.6193 3.6193 3.6205 3.6205 3.6754 3.6754 3.6774 3.6774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.1183 ev ! total energy = -291.27941575 Ry Harris-Foulkes estimate = -291.27941576 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -205.74358796 Ry hartree contribution = 122.87667871 Ry xc contribution = -73.98462986 Ry ewald contribution = -134.42787666 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 20 iterations Writing output data file N2O.save init_run : 1.08s CPU 1.14s WALL ( 1 calls) electrons : 42.94s CPU 43.53s WALL ( 1 calls) Called by init_run: wfcinit : 0.74s CPU 0.76s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 36.57s CPU 37.06s WALL ( 20 calls) sum_band : 5.75s CPU 5.79s WALL ( 20 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 21 calls) v_h : 0.02s CPU 0.01s WALL ( 21 calls) v_xc : 0.11s CPU 0.11s WALL ( 21 calls) newd : 0.33s CPU 0.35s WALL ( 21 calls) mix_rho : 0.09s CPU 0.11s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.13s WALL ( 451 calls) cegterg : 35.55s CPU 35.97s WALL ( 220 calls) Called by sum_band: sum_band:bec : 0.26s CPU 0.24s WALL ( 220 calls) addusdens : 0.32s CPU 0.32s WALL ( 20 calls) Called by *egterg: h_psi : 23.24s CPU 23.48s WALL ( 814 calls) s_psi : 1.26s CPU 1.20s WALL ( 814 calls) g_psi : 0.06s CPU 0.06s WALL ( 583 calls) cdiaghg : 7.14s CPU 7.29s WALL ( 803 calls) cegterg:over : 1.48s CPU 1.47s WALL ( 583 calls) cegterg:upda : 1.09s CPU 1.11s WALL ( 583 calls) cegterg:last : 0.47s CPU 0.49s WALL ( 226 calls) cdiaghg:chol : 0.36s CPU 0.44s WALL ( 803 calls) cdiaghg:inve : 0.26s CPU 0.27s WALL ( 803 calls) cdiaghg:para : 0.46s CPU 0.50s WALL ( 1606 calls) Called by h_psi: h_psi:vloc : 20.22s CPU 20.49s WALL ( 814 calls) h_psi:vnl : 2.86s CPU 2.87s WALL ( 814 calls) add_vuspsi : 1.26s CPU 1.25s WALL ( 814 calls) General routines calbec : 2.18s CPU 2.23s WALL ( 1034 calls) fft : 0.28s CPU 0.24s WALL ( 635 calls) ffts : 0.02s CPU 0.04s WALL ( 164 calls) fftw : 22.62s CPU 22.96s WALL ( 201980 calls) interpolate : 0.10s CPU 0.11s WALL ( 164 calls) Parallel routines fft_scatter : 8.93s CPU 9.31s WALL ( 202779 calls) PWSCF : 45.57s CPU 46.91s WALL This run was terminated on: 20:54:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=