Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 10:13:27 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 78 45 12 4464 1927 268 Max 79 46 14 4473 1955 272 Sum 5681 3249 877 321781 139849 19381 bravais-lattice index = 14 lattice parameter (alat) = 14.9099 a.u. unit-cell volume = 3314.5725 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 321.0000 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)= 14.909938 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Cl 7.00 35.45300 Cl( 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= 4 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.2222222 k( 3) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 4) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.2222222 k( 3) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 4) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 321781 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 139849 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.87 Mb ( 492, 116) NL pseudopotentials 1.44 Mb ( 246, 384) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 4473) G-vector shells 0.01 Mb ( 1031) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.48 Mb ( 492, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.36 Mb ( 384, 2, 116) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 95.99989, renormalised to 96.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 48.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.19E-04, avg # of iterations = 1.0 total cpu time spent up to now is 7.8 secs total energy = -439.38946983 Ry Harris-Foulkes estimate = -439.83485248 Ry estimated scf accuracy < 0.69260705 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-04, avg # of iterations = 2.5 total cpu time spent up to now is 10.6 secs total energy = -439.33200975 Ry Harris-Foulkes estimate = -439.61604603 Ry estimated scf accuracy < 0.52078525 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-04, avg # of iterations = 2.0 total cpu time spent up to now is 13.2 secs total energy = -439.55226033 Ry Harris-Foulkes estimate = -439.59556739 Ry estimated scf accuracy < 0.11798488 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 1.0 total cpu time spent up to now is 15.5 secs total energy = -439.55071739 Ry Harris-Foulkes estimate = -439.56038685 Ry estimated scf accuracy < 0.02786145 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-05, avg # of iterations = 1.5 total cpu time spent up to now is 17.8 secs total energy = -439.54886997 Ry Harris-Foulkes estimate = -439.55292251 Ry estimated scf accuracy < 0.00928889 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.68E-06, avg # of iterations = 5.0 total cpu time spent up to now is 20.8 secs total energy = -439.54991723 Ry Harris-Foulkes estimate = -439.55012350 Ry estimated scf accuracy < 0.00034473 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-07, avg # of iterations = 7.2 total cpu time spent up to now is 24.8 secs total energy = -439.55002862 Ry Harris-Foulkes estimate = -439.55004825 Ry estimated scf accuracy < 0.00003952 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-08, avg # of iterations = 2.0 total cpu time spent up to now is 27.4 secs total energy = -439.55003469 Ry Harris-Foulkes estimate = -439.55003536 Ry estimated scf accuracy < 0.00000112 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 3.5 total cpu time spent up to now is 30.5 secs total energy = -439.55003510 Ry Harris-Foulkes estimate = -439.55003526 Ry estimated scf accuracy < 0.00000033 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-10, avg # of iterations = 2.2 total cpu time spent up to now is 33.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17461 PWs) bands (ev): -23.3572 -23.3572 -23.3549 -23.3549 -23.3549 -23.3549 -23.3549 -23.3549 -15.6396 -15.6396 -15.5697 -15.5697 -15.5697 -15.5697 -15.5697 -15.5697 -15.4842 -15.4842 -15.4842 -15.4842 -15.4842 -15.4842 -15.4131 -15.4131 -8.4037 -8.4037 -8.3617 -8.3617 -8.3614 -8.3614 -8.3614 -8.3614 -6.7207 -6.7207 -6.7207 -6.7207 -6.6819 -6.6819 -6.6724 -6.6724 -6.6724 -6.6724 -6.5785 -6.5785 -6.5690 -6.5690 -6.5690 -6.5690 -5.5052 -5.5052 -5.5049 -5.5049 -5.5049 -5.5049 -5.1195 -5.1195 -3.7986 -3.7986 -3.7011 -3.7011 -3.7011 -3.7011 -3.6192 -3.6192 -3.5957 -3.5957 -3.5957 -3.5957 -3.5343 -3.5343 -3.5112 -3.5112 -3.5112 -3.5112 -3.4134 -3.4134 -3.3902 -3.3902 -3.3902 -3.3902 -3.1362 -3.1362 -3.1125 -3.1125 -3.1125 -3.1125 -3.0866 -3.0866 -3.0313 -3.0313 -3.0313 -3.0313 -3.0116 -3.0116 -3.0116 -3.0116 -3.0005 -3.0005 -2.9686 -2.9686 -2.9588 -2.9588 -2.9588 -2.9588 3.1870 3.1870 3.1942 3.1942 3.1942 3.1942 3.2339 3.2339 3.2339 3.2339 3.3058 3.3058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.9784 0.9784 0.9784 0.9784 0.8715 0.8715 0.1039 0.1039 0.1039 0.1039 0.0265 0.0265 0.0265 0.0265 0.0119 0.0119 0.0012 0.0012 0.0006 0.0006 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3333 ( 17464 PWs) bands (ev): -23.3566 -23.3566 -23.3555 -23.3555 -23.3549 -23.3549 -23.3549 -23.3549 -15.6224 -15.6224 -15.5874 -15.5874 -15.5487 -15.5487 -15.5487 -15.5487 -15.5060 -15.5060 -15.5060 -15.5060 -15.4667 -15.4667 -15.4311 -15.4311 -8.3930 -8.3930 -8.3720 -8.3720 -8.3604 -8.3604 -8.3603 -8.3603 -6.7111 -6.7111 -6.6898 -6.6898 -6.6816 -6.6816 -6.6604 -6.6604 -6.6559 -6.6559 -6.6092 -6.6092 -6.5932 -6.5932 -6.5891 -6.5891 -5.4948 -5.4948 -5.4946 -5.4946 -5.4000 -5.4000 -5.2075 -5.2075 -3.7356 -3.7356 -3.6698 -3.6698 -3.6631 -3.6631 -3.6397 -3.6397 -3.6346 -3.6346 -3.5786 -3.5786 -3.5411 -3.5411 -3.4665 -3.4665 -3.4416 -3.4416 -3.3722 -3.3722 -3.3401 -3.3401 -3.3014 -3.3014 -3.2387 -3.2387 -3.1984 -3.1984 -3.1779 -3.1779 -3.1352 -3.1352 -3.0841 -3.0841 -3.0582 -3.0582 -3.0348 -3.0348 -3.0244 -3.0244 -3.0073 -3.0073 -3.0039 -3.0039 -2.9813 -2.9813 -2.9802 -2.9802 3.2042 3.2042 3.2089 3.2089 3.2150 3.2150 3.2331 3.2331 3.2538 3.2538 3.2895 3.2895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9959 0.9959 0.8492 0.8492 0.4558 0.4558 0.1307 0.1307 0.0654 0.0654 0.0195 0.0195 0.0152 0.0152 0.0029 0.0029 0.0027 0.0027 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 0.3333 0.3333 ( 17481 PWs) bands (ev): -23.3562 -23.3562 -23.3553 -23.3553 -23.3553 -23.3553 -23.3551 -23.3551 -15.6043 -15.6043 -15.5674 -15.5674 -15.5674 -15.5674 -15.5285 -15.5285 -15.5267 -15.5267 -15.4875 -15.4875 -15.4875 -15.4875 -15.4501 -15.4501 -8.3845 -8.3845 -8.3683 -8.3683 -8.3681 -8.3681 -8.3623 -8.3623 -6.6883 -6.6883 -6.6755 -6.6755 -6.6695 -6.6695 -6.6596 -6.6596 -6.6472 -6.6472 -6.6239 -6.6239 -6.6161 -6.6161 -6.6084 -6.6084 -5.4626 -5.4626 -5.4150 -5.4150 -5.4147 -5.4147 -5.2713 -5.2713 -3.6883 -3.6883 -3.6658 -3.6658 -3.6434 -3.6434 -3.6265 -3.6265 -3.5731 -3.5731 -3.5110 -3.5110 -3.4819 -3.4819 -3.4624 -3.4624 -3.4407 -3.4407 -3.3659 -3.3659 -3.3353 -3.3353 -3.2760 -3.2760 -3.2485 -3.2485 -3.2288 -3.2288 -3.1830 -3.1830 -3.1603 -3.1603 -3.1500 -3.1500 -3.1335 -3.1335 -3.1176 -3.1176 -3.0923 -3.0923 -3.0231 -3.0231 -3.0219 -3.0219 -3.0140 -3.0140 -2.9963 -2.9963 3.2216 3.2216 3.2262 3.2262 3.2339 3.2339 3.2454 3.2454 3.2574 3.2574 3.2787 3.2787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9993 0.9993 0.9986 0.9986 0.9953 0.9953 0.9851 0.9851 0.9112 0.9112 0.0598 0.0598 0.0551 0.0551 0.0314 0.0314 0.0088 0.0088 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 = 0.3333 0.3333 0.3333 ( 17481 PWs) bands (ev): -23.3559 -23.3559 -23.3553 -23.3553 -23.3553 -23.3553 -23.3553 -23.3553 -15.5857 -15.5857 -15.5485 -15.5485 -15.5476 -15.5476 -15.5476 -15.5476 -15.5079 -15.5079 -15.5079 -15.5079 -15.5070 -15.5070 -15.4694 -15.4694 -8.3786 -8.3786 -8.3680 -8.3680 -8.3674 -8.3674 -8.3671 -8.3671 -6.6762 -6.6762 -6.6741 -6.6741 -6.6610 -6.6610 -6.6556 -6.6556 -6.6402 -6.6402 -6.6325 -6.6325 -6.6254 -6.6254 -6.6137 -6.6137 -5.4094 -5.4094 -5.4084 -5.4084 -5.4053 -5.4053 -5.3119 -5.3119 -3.6176 -3.6176 -3.6085 -3.6085 -3.5758 -3.5758 -3.5723 -3.5723 -3.5262 -3.5262 -3.5146 -3.5146 -3.4797 -3.4797 -3.4763 -3.4763 -3.4522 -3.4522 -3.3537 -3.3537 -3.3115 -3.3115 -3.2920 -3.2920 -3.2611 -3.2611 -3.2257 -3.2257 -3.2231 -3.2231 -3.1894 -3.1894 -3.1882 -3.1882 -3.1619 -3.1619 -3.1497 -3.1497 -3.1337 -3.1337 -3.0843 -3.0843 -3.0660 -3.0660 -3.0646 -3.0646 -3.0459 -3.0459 3.2387 3.2387 3.2466 3.2466 3.2475 3.2475 3.2586 3.2586 3.2621 3.2621 3.2709 3.2709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9994 0.9994 0.9986 0.9986 0.9954 0.9954 0.8512 0.8512 0.5975 0.5975 0.5731 0.5731 0.2529 0.2529 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 -3.0606 ev ! total energy = -439.55003516 Ry Harris-Foulkes estimate = -439.55003516 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -213.45661489 Ry hartree contribution = 134.50292434 Ry xc contribution = -129.65099020 Ry ewald contribution = -230.94199956 Ry smearing contrib. (-TS) = -0.00335484 Ry convergence has been achieved in 10 iterations Writing output data file NCl.save init_run : 1.22s CPU 1.33s WALL ( 1 calls) electrons : 28.72s CPU 29.96s WALL ( 1 calls) Called by init_run: wfcinit : 0.78s CPU 0.81s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 22.84s CPU 23.08s WALL ( 11 calls) sum_band : 4.24s CPU 4.78s WALL ( 11 calls) v_of_rho : 0.16s CPU 0.17s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.14s CPU 0.15s WALL ( 11 calls) newd : 1.37s CPU 1.85s WALL ( 11 calls) mix_rho : 0.11s CPU 0.11s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.07s WALL ( 92 calls) cegterg : 21.78s CPU 22.01s WALL ( 44 calls) Called by sum_band: sum_band:bec : 0.48s CPU 0.48s WALL ( 44 calls) addusdens : 0.61s CPU 1.11s WALL ( 11 calls) Called by *egterg: h_psi : 13.36s CPU 13.59s WALL ( 168 calls) s_psi : 2.86s CPU 2.87s WALL ( 168 calls) g_psi : 0.02s CPU 0.02s WALL ( 120 calls) cdiaghg : 3.66s CPU 3.66s WALL ( 160 calls) cegterg:over : 0.91s CPU 0.90s WALL ( 120 calls) cegterg:upda : 0.63s CPU 0.64s WALL ( 120 calls) cegterg:last : 0.27s CPU 0.28s WALL ( 44 calls) cdiaghg:chol : 0.18s CPU 0.18s WALL ( 160 calls) cdiaghg:inve : 0.12s CPU 0.12s WALL ( 160 calls) cdiaghg:para : 0.24s CPU 0.25s WALL ( 320 calls) Called by h_psi: h_psi:vloc : 10.72s CPU 10.90s WALL ( 168 calls) h_psi:vnl : 2.61s CPU 2.65s WALL ( 168 calls) add_vuspsi : 1.32s CPU 1.35s WALL ( 168 calls) General routines calbec : 1.80s CPU 1.81s WALL ( 212 calls) fft : 0.42s CPU 0.42s WALL ( 335 calls) ffts : 0.04s CPU 0.04s WALL ( 88 calls) fftw : 12.17s CPU 12.37s WALL ( 61060 calls) interpolate : 0.16s CPU 0.15s WALL ( 88 calls) Parallel routines fft_scatter : 7.68s CPU 7.68s WALL ( 61483 calls) PWSCF : 32.58s CPU 35.61s WALL This run was terminated on: 10:14: 2 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=