Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54: 9 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 76 62 17 3002 2246 325 Max 77 63 18 3006 2265 328 Sum 2749 2253 621 108143 81217 11753 bravais-lattice index = 14 lattice parameter (alat) = 10.3179 a.u. unit-cell volume = 1098.4352 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 67.0000 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)= 10.317904 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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) Na 9.00 22.98980 Na( 1.00) 24 Sym. Ops., with inversion, found (18 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 17 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(17) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 1 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) cart. s(18) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) isym = 19 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 1 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) cart. s(19) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) isym = 20 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(20) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 21 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(21) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 1 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) cart. s(22) = ( 0.0000000 0.0000000 -1.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) isym = 23 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(23) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 24 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) cart. s(24) = ( -0.0000000 0.0000000 1.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) double point group T_h (m-3) there are 14 classes and 6 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 2.00 -2.00 0.00 1.00 -1.00 G_6+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_7+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_5- 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 -2.00 2.00 0.00 -1.00 1.00 G_6- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 G_7- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 4S6 -4S6 G_5+ 1.00 -1.00 G_6+ -0.50 0.50 G_7+ -0.50 0.50 G_5- -1.00 1.00 G_6- 0.50 -0.50 G_7- 0.50 -0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6+ 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 0.87 -0.87 G_7+ 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 -0.87 0.87 G_5- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6- 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 -0.87 0.87 G_7- 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 0.87 -0.87 4S6 -4S6 G_5+ 0.00 0.00 G_6+ -0.87 0.87 G_7+ 0.87 -0.87 G_5- 0.00 0.00 G_6- 0.87 -0.87 G_7- -0.87 0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E i 13 inversion -i -13 inversion E 3s_h-3s_h 14 -14 15 -15 16 -16 inv. 180 deg rotation - cart. axis [0,0,1] 4S6' 21 24 22 23 inv. 120 deg rotation - cart. axis [1,1,1] -4S6' -21 -24 -22 -23 inv. 120 deg rotation - cart. axis [1,1,1] E 4S6 17 19 20 18 inv. 120 deg rotation - cart. axis [-1,-1,-1] -4S6 -17 -19 -20 -18 inv. 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 Dense grid: 108143 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 81217 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.86 Mb ( 564, 100) NL pseudopotentials 0.72 Mb ( 282, 168) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 3004) G-vector shells 0.00 Mb ( 582) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.44 Mb ( 564, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.51 Mb ( 168, 2, 100) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 83.97482, renormalised to 84.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 2.1 secs per-process dynamical memory: 24.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.69E-04, avg # of iterations = 3.0 total cpu time spent up to now is 9.7 secs total energy = -647.82551024 Ry Harris-Foulkes estimate = -648.23045083 Ry estimated scf accuracy < 0.68201905 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-04, avg # of iterations = 4.0 total cpu time spent up to now is 14.9 secs total energy = -647.97081959 Ry Harris-Foulkes estimate = -648.07722421 Ry estimated scf accuracy < 0.18826891 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-04, avg # of iterations = 5.0 total cpu time spent up to now is 20.0 secs total energy = -648.01817564 Ry Harris-Foulkes estimate = -648.02051746 Ry estimated scf accuracy < 0.00822369 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.79E-06, avg # of iterations = 5.5 total cpu time spent up to now is 24.6 secs total energy = -648.02077709 Ry Harris-Foulkes estimate = -648.02091344 Ry estimated scf accuracy < 0.00054031 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.43E-07, avg # of iterations = 5.1 total cpu time spent up to now is 30.4 secs total energy = -648.02128580 Ry Harris-Foulkes estimate = -648.02137656 Ry estimated scf accuracy < 0.00018580 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-07, avg # of iterations = 1.0 total cpu time spent up to now is 33.3 secs total energy = -648.02128194 Ry Harris-Foulkes estimate = -648.02130003 Ry estimated scf accuracy < 0.00002738 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-08, avg # of iterations = 4.3 total cpu time spent up to now is 38.5 secs total energy = -648.02131221 Ry Harris-Foulkes estimate = -648.02134551 Ry estimated scf accuracy < 0.00007251 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-08, avg # of iterations = 3.7 total cpu time spent up to now is 43.1 secs total energy = -648.02132111 Ry Harris-Foulkes estimate = -648.02132197 Ry estimated scf accuracy < 0.00000227 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-09, avg # of iterations = 2.8 total cpu time spent up to now is 46.5 secs total energy = -648.02132100 Ry Harris-Foulkes estimate = -648.02132129 Ry estimated scf accuracy < 0.00000066 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-10, avg # of iterations = 4.3 total cpu time spent up to now is 51.0 secs total energy = -648.02132136 Ry Harris-Foulkes estimate = -648.02132137 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-11, avg # of iterations = 4.0 total cpu time spent up to now is 55.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10131 PWs) bands (ev): -47.3788 -47.3788 -47.3767 -47.3767 -47.3767 -47.3767 -47.3767 -47.3767 -20.6419 -20.6419 -20.5268 -20.5268 -20.5268 -20.5268 -20.5268 -20.5268 -19.4606 -19.4606 -19.4471 -19.4471 -19.4471 -19.4471 -19.4266 -19.4266 -19.2852 -19.2852 -19.2852 -19.2852 -19.2815 -19.2815 -19.2639 -19.2639 -19.2610 -19.2610 -19.2610 -19.2610 -19.2480 -19.2480 -19.2480 -19.2480 -11.1664 -11.1664 -11.1653 -11.1653 -11.1653 -11.1653 -11.0737 -11.0737 -3.9891 -3.9891 -3.4865 -3.4865 -3.4859 -3.4859 -3.4859 -3.4859 -2.7914 -2.7914 -2.7784 -2.7784 -2.7784 -2.7784 -2.4431 -2.4431 -2.4431 -2.4431 -2.1821 -2.1821 -2.1652 -2.1652 -2.1652 -2.1652 2.2416 2.2416 2.2583 2.2583 2.2583 2.2583 2.7517 2.7517 2.7689 2.7689 2.7689 2.7689 2.9663 2.9663 2.9663 2.9663 7.7905 7.7905 9.2588 9.2588 9.2685 9.2685 9.2685 9.2685 10.1565 10.1565 12.0933 12.0948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9815 0.9815 0.9376 0.9376 0.9376 0.9376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 10163 PWs) bands (ev): -47.3785 -47.3785 -47.3769 -47.3769 -47.3767 -47.3767 -47.3767 -47.3767 -20.6436 -20.6436 -20.5523 -20.5523 -20.5404 -20.5404 -20.5404 -20.5404 -19.4526 -19.4526 -19.4425 -19.4425 -19.4383 -19.4383 -19.4225 -19.4225 -19.2812 -19.2812 -19.2810 -19.2810 -19.2678 -19.2678 -19.2605 -19.2605 -19.2554 -19.2554 -19.2521 -19.2521 -19.2474 -19.2474 -19.2395 -19.2395 -11.1748 -11.1748 -11.1739 -11.1739 -11.1657 -11.1657 -11.0916 -11.0916 -3.9787 -3.9787 -3.5963 -3.5963 -3.4926 -3.4926 -3.4866 -3.4866 -2.7513 -2.7513 -2.7315 -2.7315 -2.6795 -2.6795 -2.4903 -2.4903 -2.4239 -2.4239 -2.2249 -2.2249 -2.2103 -2.2103 -2.1895 -2.1895 2.3119 2.3119 2.3252 2.3252 2.3458 2.3458 2.7477 2.7477 2.7604 2.7604 2.7911 2.7911 2.9288 2.9288 2.9532 2.9532 7.7550 7.7550 8.9267 8.9267 9.2781 9.2781 9.5807 9.5807 9.9908 9.9908 12.0043 12.0043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9861 0.9861 0.9654 0.9654 0.7458 0.7458 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 10211 PWs) bands (ev): -47.3781 -47.3781 -47.3774 -47.3774 -47.3767 -47.3767 -47.3767 -47.3767 -20.6360 -20.6360 -20.6021 -20.6021 -20.5615 -20.5615 -20.5615 -20.5615 -19.4408 -19.4408 -19.4374 -19.4374 -19.4248 -19.4248 -19.4195 -19.4195 -19.2793 -19.2793 -19.2790 -19.2790 -19.2573 -19.2573 -19.2535 -19.2535 -19.2387 -19.2387 -19.2334 -19.2334 -19.2327 -19.2327 -19.2277 -19.2277 -11.1888 -11.1888 -11.1881 -11.1881 -11.1572 -11.1572 -11.1290 -11.1290 -3.9216 -3.9216 -3.7853 -3.7853 -3.4963 -3.4963 -3.4904 -3.4904 -2.6779 -2.6779 -2.6111 -2.6111 -2.5873 -2.5873 -2.5413 -2.5413 -2.3750 -2.3750 -2.3114 -2.3114 -2.2972 -2.2972 -2.2570 -2.2570 2.4362 2.4362 2.4453 2.4453 2.5641 2.5641 2.7231 2.7231 2.7314 2.7314 2.7908 2.7908 2.8527 2.8527 2.9134 2.9134 7.8786 7.8786 8.3175 8.3175 9.3832 9.3832 9.6514 9.6514 10.2880 10.2880 11.1411 11.1411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.9958 0.9958 0.7496 0.7496 0.0306 0.0306 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 10169 PWs) bands (ev): -47.3784 -47.3784 -47.3769 -47.3769 -47.3769 -47.3769 -47.3768 -47.3768 -20.6462 -20.6462 -20.5643 -20.5643 -20.5642 -20.5642 -20.5548 -20.5548 -19.4448 -19.4448 -19.4357 -19.4357 -19.4324 -19.4324 -19.4189 -19.4189 -19.2772 -19.2772 -19.2719 -19.2719 -19.2653 -19.2653 -19.2534 -19.2534 -19.2488 -19.2488 -19.2450 -19.2450 -19.2421 -19.2421 -19.2320 -19.2320 -11.1826 -11.1826 -11.1759 -11.1759 -11.1750 -11.1750 -11.1088 -11.1088 -3.9635 -3.9635 -3.5821 -3.5821 -3.5810 -3.5810 -3.4883 -3.4883 -2.7060 -2.7060 -2.6839 -2.6839 -2.6558 -2.6558 -2.5207 -2.5207 -2.4288 -2.4288 -2.2590 -2.2590 -2.2315 -2.2315 -2.2104 -2.2104 2.3625 2.3625 2.4034 2.4034 2.4163 2.4163 2.7472 2.7472 2.7727 2.7727 2.7855 2.7855 2.9149 2.9149 2.9243 2.9243 7.7728 7.7728 8.9843 8.9843 9.0112 9.0112 9.7863 9.7863 9.8393 9.8393 11.8841 11.8842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9866 0.9866 0.9192 0.9192 0.8158 0.8158 0.0003 0.0003 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 10191 PWs) bands (ev): -47.3779 -47.3779 -47.3774 -47.3774 -47.3769 -47.3769 -47.3768 -47.3768 -20.6411 -20.6411 -20.6107 -20.6107 -20.5819 -20.5819 -20.5785 -20.5785 -19.4334 -19.4334 -19.4301 -19.4301 -19.4207 -19.4207 -19.4158 -19.4158 -19.2729 -19.2729 -19.2706 -19.2706 -19.2576 -19.2576 -19.2531 -19.2531 -19.2284 -19.2284 -19.2256 -19.2256 -19.2245 -19.2245 -19.2192 -19.2192 -11.1950 -11.1950 -11.1918 -11.1918 -11.1699 -11.1699 -11.1444 -11.1444 -3.8956 -3.8956 -3.7544 -3.7544 -3.5429 -3.5429 -3.5037 -3.5037 -2.6823 -2.6823 -2.6286 -2.6286 -2.5926 -2.5926 -2.5357 -2.5357 -2.3605 -2.3605 -2.3380 -2.3380 -2.2881 -2.2881 -2.2772 -2.2772 2.4749 2.4749 2.5122 2.5122 2.6042 2.6042 2.7305 2.7305 2.7539 2.7539 2.8007 2.8007 2.8289 2.8289 2.8816 2.8816 7.9607 7.9607 8.4203 8.4203 9.1766 9.1766 9.4994 9.4994 10.4244 10.4244 11.2507 11.2507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.9783 0.9783 0.5915 0.5915 0.1544 0.1544 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4000 ( 10141 PWs) bands (ev): -47.3775 -47.3775 -47.3772 -47.3772 -47.3772 -47.3772 -47.3770 -47.3770 -20.6425 -20.6425 -20.6205 -20.6205 -20.6205 -20.6205 -20.6085 -20.6085 -19.4228 -19.4228 -19.4189 -19.4189 -19.4162 -19.4162 -19.4121 -19.4121 -19.2642 -19.2642 -19.2613 -19.2613 -19.2583 -19.2583 -19.2546 -19.2546 -19.2104 -19.2104 -19.2080 -19.2080 -19.2068 -19.2068 -19.2038 -19.2038 -11.2024 -11.2024 -11.1932 -11.1932 -11.1925 -11.1925 -11.1747 -11.1747 -3.8091 -3.8091 -3.6704 -3.6704 -3.6697 -3.6697 -3.5666 -3.5666 -2.6641 -2.6641 -2.6156 -2.6156 -2.6128 -2.6128 -2.5230 -2.5230 -2.4042 -2.4042 -2.3677 -2.3677 -2.2962 -2.2962 -2.2763 -2.2763 2.5784 2.5784 2.6437 2.6437 2.6554 2.6554 2.7509 2.7509 2.7651 2.7651 2.7823 2.7823 2.7970 2.7970 2.8229 2.8229 8.2451 8.2451 8.7027 8.7027 8.7105 8.7105 9.1122 9.1122 10.7980 10.7980 11.3218 11.3218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9826 0.9826 0.9519 0.9519 0.8481 0.8481 0.6544 0.6544 0.2210 0.2210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 10155 PWs) bands (ev): -47.3782 -47.3782 -47.3769 -47.3769 -47.3769 -47.3769 -47.3769 -47.3769 -20.6498 -20.6498 -20.5775 -20.5775 -20.5771 -20.5771 -20.5770 -20.5770 -19.4373 -19.4373 -19.4295 -19.4295 -19.4268 -19.4268 -19.4152 -19.4152 -19.2702 -19.2702 -19.2691 -19.2691 -19.2605 -19.2605 -19.2494 -19.2494 -19.2441 -19.2441 -19.2346 -19.2346 -19.2339 -19.2339 -19.2243 -19.2243 -11.1857 -11.1857 -11.1852 -11.1852 -11.1835 -11.1835 -11.1254 -11.1254 -3.9434 -3.9434 -3.5911 -3.5911 -3.5469 -3.5469 -3.5464 -3.5464 -2.7026 -2.7026 -2.6817 -2.6817 -2.6728 -2.6728 -2.4596 -2.4596 -2.4592 -2.4592 -2.3284 -2.3284 -2.2195 -2.2195 -2.2103 -2.2103 2.4097 2.4097 2.4690 2.4690 2.4792 2.4792 2.7451 2.7451 2.7763 2.7763 2.7847 2.7847 2.9013 2.9013 2.9026 2.9026 7.8251 7.8251 8.9761 8.9761 8.9819 8.9819 9.7167 9.7167 9.8562 9.8562 11.9081 11.9090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9885 0.9885 0.8971 0.8971 0.8247 0.8247 0.0009 0.0009 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 10159 PWs) bands (ev): -47.3778 -47.3778 -47.3773 -47.3773 -47.3769 -47.3769 -47.3769 -47.3769 -20.6472 -20.6472 -20.6202 -20.6202 -20.5976 -20.5976 -20.5972 -20.5972 -19.4268 -19.4268 -19.4231 -19.4231 -19.4167 -19.4167 -19.4115 -19.4115 -19.2668 -19.2668 -19.2651 -19.2651 -19.2557 -19.2557 -19.2515 -19.2515 -19.2209 -19.2209 -19.2166 -19.2166 -19.2151 -19.2151 -19.2106 -19.2106 -11.2003 -11.2003 -11.1994 -11.1994 -11.1816 -11.1816 -11.1591 -11.1591 -3.8651 -3.8651 -3.7208 -3.7208 -3.5388 -3.5388 -3.5197 -3.5197 -2.7326 -2.7326 -2.7202 -2.7202 -2.5979 -2.5979 -2.4723 -2.4723 -2.4225 -2.4225 -2.3785 -2.3785 -2.2456 -2.2456 -2.2292 -2.2292 2.5162 2.5162 2.5605 2.5605 2.6395 2.6395 2.7288 2.7288 2.7579 2.7579 2.7982 2.7982 2.8271 2.8271 2.8652 2.8652 8.0671 8.0671 8.5281 8.5281 9.1425 9.1425 9.4397 9.4397 10.3731 10.3731 11.1516 11.1516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9965 0.9965 0.9712 0.9712 0.6350 0.6350 0.1719 0.1719 0.0125 0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 10179 PWs) bands (ev): -47.3775 -47.3775 -47.3772 -47.3772 -47.3772 -47.3772 -47.3770 -47.3770 -20.6512 -20.6512 -20.6328 -20.6328 -20.6325 -20.6325 -20.6241 -20.6241 -19.4169 -19.4169 -19.4142 -19.4142 -19.4117 -19.4117 -19.4066 -19.4066 -19.2596 -19.2596 -19.2578 -19.2578 -19.2550 -19.2550 -19.2521 -19.2521 -19.2027 -19.2027 -19.1991 -19.1991 -19.1978 -19.1978 -19.1953 -19.1953 -11.2101 -11.2101 -11.2036 -11.2036 -11.2027 -11.2027 -11.1877 -11.1877 -3.7691 -3.7691 -3.6385 -3.6385 -3.6233 -3.6233 -3.5442 -3.5442 -2.7807 -2.7807 -2.7165 -2.7165 -2.7097 -2.7097 -2.5910 -2.5910 -2.3401 -2.3401 -2.3199 -2.3199 -2.2457 -2.2457 -2.2357 -2.2357 2.6042 2.6042 2.6660 2.6660 2.6826 2.6826 2.7402 2.7402 2.7597 2.7597 2.7790 2.7790 2.8105 2.8105 2.8233 2.8233 8.3806 8.3806 8.7750 8.7750 8.8786 8.8786 9.1907 9.1907 10.6443 10.6443 11.1847 11.1847 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 0.9999 0.9999 0.9920 0.9920 0.9673 0.9673 0.8771 0.8771 0.4134 0.4134 0.2153 0.2153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 10129 PWs) bands (ev): -47.3774 -47.3774 -47.3771 -47.3771 -47.3771 -47.3771 -47.3771 -47.3771 -20.6617 -20.6617 -20.6521 -20.6521 -20.6514 -20.6514 -20.6513 -20.6513 -19.4083 -19.4083 -19.4074 -19.4074 -19.4061 -19.4061 -19.3993 -19.3993 -19.2535 -19.2535 -19.2529 -19.2529 -19.2515 -19.2515 -19.2502 -19.2502 -19.1864 -19.1864 -19.1816 -19.1816 -19.1807 -19.1807 -19.1798 -19.1798 -11.2200 -11.2200 -11.2199 -11.2199 -11.2192 -11.2192 -11.2112 -11.2112 -3.6610 -3.6610 -3.5648 -3.5648 -3.5483 -3.5483 -3.5478 -3.5478 -2.8650 -2.8650 -2.8572 -2.8572 -2.8496 -2.8496 -2.7563 -2.7563 -2.2548 -2.2548 -2.2495 -2.2495 -2.2150 -2.2150 -2.2066 -2.2066 2.6541 2.6541 2.7013 2.7013 2.7069 2.7069 2.7121 2.7121 2.7803 2.7803 2.7849 2.7849 2.8149 2.8149 2.8244 2.8244 8.7375 8.7375 9.0328 9.0328 9.0380 9.0380 9.2197 9.2197 10.5387 10.5387 10.9249 10.9253 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 0.9995 0.9995 0.9993 0.9993 0.9990 0.9990 0.8661 0.8661 0.8222 0.8222 0.3375 0.3375 0.2019 0.2019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2000 ( 10191 PWs) bands (ev): -47.3779 -47.3779 -47.3774 -47.3774 -47.3769 -47.3769 -47.3768 -47.3768 -20.6411 -20.6411 -20.6107 -20.6107 -20.5820 -20.5820 -20.5784 -20.5784 -19.4338 -19.4338 -19.4293 -19.4293 -19.4212 -19.4212 -19.4156 -19.4156 -19.2730 -19.2730 -19.2709 -19.2709 -19.2572 -19.2572 -19.2529 -19.2529 -19.2294 -19.2294 -19.2250 -19.2250 -19.2245 -19.2245 -19.2190 -19.2190 -11.1948 -11.1948 -11.1926 -11.1926 -11.1695 -11.1695 -11.1443 -11.1443 -3.8959 -3.8959 -3.7554 -3.7554 -3.5427 -3.5427 -3.5046 -3.5046 -2.6705 -2.6705 -2.6311 -2.6311 -2.5667 -2.5667 -2.5089 -2.5089 -2.4577 -2.4577 -2.3685 -2.3685 -2.2586 -2.2586 -2.2388 -2.2388 2.4792 2.4792 2.5076 2.5076 2.6041 2.6041 2.7327 2.7327 2.7398 2.7398 2.7989 2.7989 2.8362 2.8362 2.8879 2.8879 7.9670 7.9670 8.4223 8.4223 9.1908 9.1908 9.4937 9.4937 10.3658 10.3658 11.1363 11.1363 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9954 0.9922 0.9922 0.6234 0.6234 0.0963 0.0963 0.0024 0.0024 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 2.8057 ev ! total energy = -648.02132136 Ry Harris-Foulkes estimate = -648.02132136 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -416.97948264 Ry hartree contribution = 241.71651551 Ry xc contribution = -118.25726941 Ry ewald contribution = -354.49839832 Ry smearing contrib. (-TS) = -0.00268650 Ry convergence has been achieved in 11 iterations Writing output data file NaO2.save init_run : 1.24s CPU 1.31s WALL ( 1 calls) electrons : 51.74s CPU 53.20s WALL ( 1 calls) Called by init_run: wfcinit : 1.07s CPU 1.11s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 45.72s CPU 47.05s WALL ( 12 calls) sum_band : 5.70s CPU 5.78s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.05s CPU 0.05s WALL ( 12 calls) newd : 0.17s CPU 0.19s WALL ( 12 calls) mix_rho : 0.06s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.13s WALL ( 275 calls) cegterg : 44.34s CPU 45.56s WALL ( 132 calls) Called by sum_band: sum_band:bec : 0.19s CPU 0.17s WALL ( 132 calls) addusdens : 0.12s CPU 0.16s WALL ( 12 calls) Called by *egterg: h_psi : 26.84s CPU 27.19s WALL ( 652 calls) s_psi : 1.34s CPU 1.38s WALL ( 652 calls) g_psi : 0.06s CPU 0.08s WALL ( 509 calls) cdiaghg : 10.45s CPU 10.61s WALL ( 630 calls) cegterg:over : 2.28s CPU 2.29s WALL ( 509 calls) cegterg:upda : 2.16s CPU 2.16s WALL ( 509 calls) cegterg:last : 0.68s CPU 0.69s WALL ( 132 calls) cdiaghg:chol : 0.62s CPU 0.63s WALL ( 630 calls) cdiaghg:inve : 0.44s CPU 0.48s WALL ( 630 calls) cdiaghg:para : 0.88s CPU 0.84s WALL ( 1260 calls) Called by h_psi: h_psi:vloc : 23.60s CPU 23.95s WALL ( 652 calls) h_psi:vnl : 3.08s CPU 3.08s WALL ( 652 calls) add_vuspsi : 1.36s CPU 1.35s WALL ( 652 calls) General routines calbec : 2.30s CPU 2.34s WALL ( 784 calls) fft : 0.12s CPU 0.13s WALL ( 366 calls) ffts : 0.04s CPU 0.03s WALL ( 96 calls) fftw : 26.55s CPU 26.89s WALL ( 170076 calls) interpolate : 0.08s CPU 0.07s WALL ( 96 calls) Parallel routines fft_scatter : 9.09s CPU 9.30s WALL ( 170538 calls) PWSCF : 55.35s CPU 57.69s WALL This run was terminated on: 20:55: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=