Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 9:44 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 77 44 12 3095 1342 196 Max 78 45 13 3100 1359 201 Sum 2801 1609 441 111539 48693 7153 bravais-lattice index = 14 lattice parameter (alat) = 10.3825 a.u. unit-cell volume = 1119.2057 (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 = 327.0000 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)= 10.382533 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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) C 4.00 12.01070 C( 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: 111539 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 48693 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 356, 76) NL pseudopotentials 0.46 Mb ( 178, 168) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 3097) G-vector shells 0.00 Mb ( 588) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.65 Mb ( 356, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.39 Mb ( 168, 2, 76) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 63.99983, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 2.0 secs per-process dynamical memory: 17.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 4.6 secs total energy = -308.23262197 Ry Harris-Foulkes estimate = -309.34582853 Ry estimated scf accuracy < 1.63112813 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-03, avg # of iterations = 4.3 total cpu time spent up to now is 8.0 secs total energy = -308.58452194 Ry Harris-Foulkes estimate = -309.41280395 Ry estimated scf accuracy < 1.72553926 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-03, avg # of iterations = 1.4 total cpu time spent up to now is 9.6 secs total energy = -308.71955179 Ry Harris-Foulkes estimate = -308.78601683 Ry estimated scf accuracy < 0.12075351 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 4.5 total cpu time spent up to now is 13.1 secs total energy = -308.90207264 Ry Harris-Foulkes estimate = -309.04249720 Ry estimated scf accuracy < 0.34327297 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 4.8 total cpu time spent up to now is 15.4 secs total energy = -308.93525706 Ry Harris-Foulkes estimate = -308.94113977 Ry estimated scf accuracy < 0.01912699 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-05, avg # of iterations = 4.1 total cpu time spent up to now is 18.2 secs total energy = -308.95028903 Ry Harris-Foulkes estimate = -308.94991163 Ry estimated scf accuracy < 0.00055359 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-07, avg # of iterations = 5.6 total cpu time spent up to now is 21.8 secs total energy = -308.94956053 Ry Harris-Foulkes estimate = -308.95100306 Ry estimated scf accuracy < 0.00426106 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-07, avg # of iterations = 3.2 total cpu time spent up to now is 24.4 secs total energy = -308.94967169 Ry Harris-Foulkes estimate = -308.94994305 Ry estimated scf accuracy < 0.00042023 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-07, avg # of iterations = 3.9 total cpu time spent up to now is 27.3 secs total energy = -308.94983564 Ry Harris-Foulkes estimate = -308.94992265 Ry estimated scf accuracy < 0.00022415 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-07, avg # of iterations = 1.0 total cpu time spent up to now is 28.9 secs total energy = -308.94984609 Ry Harris-Foulkes estimate = -308.94985035 Ry estimated scf accuracy < 0.00004318 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-08, avg # of iterations = 4.0 total cpu time spent up to now is 31.7 secs total energy = -308.94986129 Ry Harris-Foulkes estimate = -308.94986281 Ry estimated scf accuracy < 0.00000201 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-09, avg # of iterations = 4.0 total cpu time spent up to now is 35.1 secs total energy = -308.94986071 Ry Harris-Foulkes estimate = -308.94986556 Ry estimated scf accuracy < 0.00001202 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-09, avg # of iterations = 3.3 total cpu time spent up to now is 38.2 secs total energy = -308.94986241 Ry Harris-Foulkes estimate = -308.94986239 Ry estimated scf accuracy < 0.00000018 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-10, avg # of iterations = 1.0 total cpu time spent up to now is 39.8 secs total energy = -308.94986238 Ry Harris-Foulkes estimate = -308.94986241 Ry estimated scf accuracy < 0.00000024 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-10, avg # of iterations = 1.0 total cpu time spent up to now is 41.4 secs total energy = -308.94986235 Ry Harris-Foulkes estimate = -308.94986238 Ry estimated scf accuracy < 0.00000017 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-10, avg # of iterations = 1.0 total cpu time spent up to now is 42.9 secs total energy = -308.94986236 Ry Harris-Foulkes estimate = -308.94986235 Ry estimated scf accuracy < 0.00000008 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-10, avg # of iterations = 1.0 total cpu time spent up to now is 44.5 secs total energy = -308.94986233 Ry Harris-Foulkes estimate = -308.94986236 Ry estimated scf accuracy < 0.00000010 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-10, avg # of iterations = 1.0 total cpu time spent up to now is 46.1 secs total energy = -308.94986233 Ry Harris-Foulkes estimate = -308.94986233 Ry estimated scf accuracy < 0.00000003 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-11, avg # of iterations = 4.0 total cpu time spent up to now is 49.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6043 PWs) bands (ev): -22.5426 -22.5426 -22.2955 -22.2955 -22.2955 -22.2955 -22.2955 -22.2955 -21.4082 -21.4082 -21.4082 -21.4082 -21.4082 -21.4082 -21.3463 -21.3463 -6.8236 -6.8236 -6.8231 -6.8231 -6.8231 -6.8231 -6.6447 -6.6447 -6.5718 -6.5718 -6.5709 -6.5709 -6.5709 -6.5709 -5.8414 -5.8414 -5.8414 -5.8414 -5.6076 -5.6076 -5.6045 -5.6045 -5.6045 -5.6045 -5.5143 -5.5143 -5.0986 -5.0986 -5.0766 -5.0766 -5.0766 -5.0766 -2.5431 -2.5431 -2.5257 -2.5257 -2.5257 -2.5257 -1.9211 -1.9211 -1.9052 -1.9052 -1.9052 -1.9052 -1.6917 -1.6917 -1.6917 -1.6917 5.3574 5.3574 6.6237 6.6237 6.6348 6.6348 6.6348 6.6348 6.9167 6.9167 6.9167 6.9167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000 ( 6103 PWs) bands (ev): -22.5207 -22.5207 -22.3212 -22.3212 -22.2954 -22.2954 -22.2954 -22.2954 -21.4068 -21.4068 -21.4064 -21.4064 -21.4024 -21.4024 -21.3523 -21.3523 -6.9286 -6.9286 -6.9047 -6.9047 -6.8685 -6.8685 -6.7999 -6.7999 -6.4195 -6.4195 -6.3979 -6.3979 -6.3640 -6.3640 -5.8588 -5.8588 -5.7920 -5.7920 -5.6687 -5.6687 -5.6450 -5.6450 -5.5485 -5.5485 -5.5349 -5.5349 -5.2015 -5.2015 -5.1415 -5.1415 -5.1237 -5.1237 -2.4611 -2.4611 -2.4450 -2.4450 -2.4416 -2.4416 -1.9402 -1.9402 -1.9289 -1.9289 -1.8782 -1.8782 -1.7645 -1.7645 -1.7039 -1.7039 5.6222 5.6222 6.5808 6.5808 6.6922 6.6922 6.7215 6.7215 6.8018 6.8018 6.9412 6.9412 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 0.4000 ( 6066 PWs) bands (ev): -22.4619 -22.4619 -22.3859 -22.3859 -22.2951 -22.2951 -22.2951 -22.2951 -21.4042 -21.4042 -21.4039 -21.4039 -21.3870 -21.3870 -21.3679 -21.3679 -6.9902 -6.9902 -6.9663 -6.9663 -6.9437 -6.9437 -6.9391 -6.9391 -6.1868 -6.1868 -6.1658 -6.1658 -6.0916 -6.0916 -5.9465 -5.9465 -5.7698 -5.7698 -5.7534 -5.7534 -5.7243 -5.7243 -5.5107 -5.5107 -5.4591 -5.4591 -5.3872 -5.3872 -5.2843 -5.2843 -5.2413 -5.2413 -2.2959 -2.2959 -2.2856 -2.2856 -2.2270 -2.2270 -2.0068 -2.0068 -1.9985 -1.9985 -1.9661 -1.9661 -1.8079 -1.8079 -1.7428 -1.7428 6.3656 6.3656 6.5300 6.5300 6.6092 6.6092 6.8200 6.8200 6.9165 6.9165 7.0368 7.0368 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 0.2000 0.2000 ( 6100 PWs) bands (ev): -22.5004 -22.5004 -22.3184 -22.3184 -22.3184 -22.3184 -22.2975 -22.2975 -21.4056 -21.4056 -21.4015 -21.4015 -21.4012 -21.4012 -21.3577 -21.3577 -6.9931 -6.9931 -6.9547 -6.9547 -6.8857 -6.8857 -6.7880 -6.7880 -6.4352 -6.4352 -6.3308 -6.3308 -6.2130 -6.2130 -5.8900 -5.8900 -5.7587 -5.7587 -5.6792 -5.6792 -5.6130 -5.6130 -5.5655 -5.5655 -5.5020 -5.5020 -5.3548 -5.3548 -5.1836 -5.1836 -5.1179 -5.1179 -2.3952 -2.3952 -2.3775 -2.3775 -2.3708 -2.3708 -1.9532 -1.9532 -1.9136 -1.9136 -1.9041 -1.9041 -1.7934 -1.7934 -1.7504 -1.7504 5.8674 5.8674 6.5752 6.5752 6.5981 6.5981 6.7987 6.7987 6.8400 6.8400 6.9414 6.9414 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 0.2000 0.4000 ( 6095 PWs) bands (ev): -22.4464 -22.4464 -22.3770 -22.3770 -22.3115 -22.3115 -22.3035 -22.3035 -21.4026 -21.4026 -21.4005 -21.4005 -21.3884 -21.3884 -21.3717 -21.3717 -7.0171 -7.0171 -6.9709 -6.9709 -6.9379 -6.9379 -6.9292 -6.9292 -6.2267 -6.2267 -6.1868 -6.1868 -6.0647 -6.0647 -6.0485 -6.0485 -5.7430 -5.7430 -5.6362 -5.6362 -5.6156 -5.6156 -5.5990 -5.5990 -5.4817 -5.4817 -5.3787 -5.3787 -5.3307 -5.3307 -5.2066 -5.2066 -2.2526 -2.2526 -2.2393 -2.2393 -2.1907 -2.1907 -2.0080 -2.0080 -1.9905 -1.9905 -1.9644 -1.9644 -1.8493 -1.8493 -1.7943 -1.7943 6.4820 6.4820 6.5148 6.5148 6.6073 6.6073 6.6866 6.6866 7.0514 7.0514 7.0832 7.0832 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 0.4000 0.4000 ( 6088 PWs) bands (ev): -22.4053 -22.4053 -22.3538 -22.3538 -22.3538 -22.3538 -22.3257 -22.3257 -21.3979 -21.3979 -21.3924 -21.3924 -21.3922 -21.3922 -21.3812 -21.3812 -7.0257 -7.0257 -6.9897 -6.9897 -6.9443 -6.9443 -6.9345 -6.9345 -6.2330 -6.2330 -6.2087 -6.2087 -6.1234 -6.1234 -6.0235 -6.0235 -5.7672 -5.7672 -5.6708 -5.6708 -5.6143 -5.6143 -5.4656 -5.4656 -5.4291 -5.4291 -5.3687 -5.3687 -5.3634 -5.3634 -5.2330 -5.2330 -2.1553 -2.1553 -2.1265 -2.1265 -2.1035 -2.1035 -2.0195 -2.0195 -1.9852 -1.9852 -1.9684 -1.9684 -1.9435 -1.9435 -1.9190 -1.9190 6.4901 6.4901 6.5240 6.5240 6.6095 6.6095 6.6181 6.6181 7.1934 7.1934 7.2429 7.2429 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 = 0.2000 0.2000 0.2000 ( 6088 PWs) bands (ev): -22.4820 -22.4820 -22.3184 -22.3184 -22.3177 -22.3177 -22.3176 -22.3176 -21.4023 -21.4023 -21.4023 -21.4023 -21.3983 -21.3983 -21.3627 -21.3627 -7.0591 -7.0591 -6.9008 -6.9008 -6.9006 -6.9006 -6.7976 -6.7976 -6.4179 -6.4179 -6.4176 -6.4176 -6.1430 -6.1430 -5.7567 -5.7567 -5.7564 -5.7564 -5.7449 -5.7449 -5.5750 -5.5750 -5.5718 -5.5718 -5.5099 -5.5099 -5.4306 -5.4306 -5.1664 -5.1664 -5.1524 -5.1524 -2.3415 -2.3415 -2.3211 -2.3211 -2.3148 -2.3148 -1.9452 -1.9452 -1.9316 -1.9316 -1.9245 -1.9245 -1.8071 -1.8071 -1.8057 -1.8057 6.1049 6.1049 6.5311 6.5311 6.5395 6.5395 6.8619 6.8619 6.8625 6.8625 6.9438 6.9438 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 = 0.2000 0.2000 0.4000 ( 6093 PWs) bands (ev): -22.4327 -22.4327 -22.3701 -22.3701 -22.3173 -22.3173 -22.3170 -22.3170 -21.4008 -21.4008 -21.3994 -21.3994 -21.3895 -21.3895 -21.3752 -21.3752 -7.0565 -7.0565 -6.9710 -6.9710 -6.8912 -6.8912 -6.8673 -6.8673 -6.3881 -6.3881 -6.3321 -6.3321 -6.1064 -6.1064 -5.8938 -5.8938 -5.7500 -5.7500 -5.6959 -5.6959 -5.5520 -5.5520 -5.5262 -5.5262 -5.4379 -5.4379 -5.3830 -5.3830 -5.2692 -5.2692 -5.2386 -5.2386 -2.2206 -2.2206 -2.2084 -2.2084 -2.1623 -2.1623 -2.0053 -2.0053 -1.9952 -1.9952 -1.9609 -1.9609 -1.8879 -1.8879 -1.8422 -1.8422 6.4687 6.4687 6.4969 6.4969 6.6583 6.6583 6.8256 6.8256 6.8978 6.8978 7.1409 7.1409 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 = 0.2000 0.4000 0.4000 ( 6072 PWs) bands (ev): -22.3970 -22.3970 -22.3530 -22.3530 -22.3527 -22.3527 -22.3325 -22.3325 -21.3974 -21.3974 -21.3943 -21.3943 -21.3922 -21.3922 -21.3839 -21.3839 -7.0253 -7.0253 -6.9399 -6.9399 -6.9072 -6.9072 -6.8714 -6.8714 -6.4320 -6.4320 -6.3602 -6.3602 -6.2685 -6.2685 -6.1040 -6.1040 -5.6360 -5.6360 -5.5456 -5.5456 -5.5175 -5.5175 -5.4262 -5.4262 -5.3745 -5.3745 -5.3543 -5.3543 -5.3283 -5.3283 -5.2462 -5.2462 -2.1378 -2.1378 -2.1156 -2.1156 -2.0999 -2.0999 -2.0256 -2.0256 -1.9971 -1.9971 -1.9876 -1.9876 -1.9642 -1.9642 -1.9441 -1.9441 6.4773 6.4773 6.4965 6.4965 6.6445 6.6445 6.6655 6.6655 7.1945 7.1945 7.3289 7.3289 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 = 0.4000 0.4000 0.4000 ( 6067 PWs) bands (ev): -22.3759 -22.3759 -22.3514 -22.3514 -22.3512 -22.3512 -22.3511 -22.3511 -21.3955 -21.3955 -21.3955 -21.3955 -21.3938 -21.3938 -21.3899 -21.3899 -6.9529 -6.9529 -6.8286 -6.8286 -6.8212 -6.8212 -6.8210 -6.8210 -6.5690 -6.5690 -6.5687 -6.5687 -6.4954 -6.4954 -6.3527 -6.3527 -5.4401 -5.4401 -5.4369 -5.4369 -5.3952 -5.3952 -5.3920 -5.3920 -5.3391 -5.3391 -5.2864 -5.2864 -5.2769 -5.2769 -5.2667 -5.2667 -2.0953 -2.0953 -2.0824 -2.0824 -2.0784 -2.0784 -2.0402 -2.0402 -2.0286 -2.0286 -2.0218 -2.0218 -2.0058 -2.0058 -2.0036 -2.0036 6.5055 6.5055 6.5112 6.5112 6.6107 6.6107 6.6166 6.6166 7.3938 7.3938 7.4763 7.4766 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 0.4000 0.2000 ( 6095 PWs) bands (ev): -22.4464 -22.4464 -22.3770 -22.3770 -22.3115 -22.3115 -22.3035 -22.3035 -21.4025 -21.4025 -21.4008 -21.4008 -21.3883 -21.3883 -21.3717 -21.3717 -7.0335 -7.0335 -7.0034 -7.0034 -6.9286 -6.9286 -6.8743 -6.8743 -6.2895 -6.2895 -6.1853 -6.1853 -6.0549 -6.0549 -5.9453 -5.9453 -5.8436 -5.8436 -5.6563 -5.6563 -5.5943 -5.5943 -5.5802 -5.5802 -5.4552 -5.4552 -5.4031 -5.4031 -5.3013 -5.3013 -5.2247 -5.2247 -2.2579 -2.2579 -2.2438 -2.2438 -2.1842 -2.1842 -2.0034 -2.0034 -1.9896 -1.9896 -1.9564 -1.9564 -1.8537 -1.8537 -1.7999 -1.7999 6.4949 6.4949 6.5135 6.5135 6.5207 6.5207 6.8421 6.8421 6.9867 6.9867 7.0448 7.0448 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 -0.0146 ev ! total energy = -308.94986234 Ry Harris-Foulkes estimate = -308.94986234 Ry estimated scf accuracy < 1.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -183.37797214 Ry hartree contribution = 116.49798735 Ry xc contribution = -77.69758690 Ry ewald contribution = -164.37229065 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 19 iterations Writing output data file CO2.save init_run : 0.90s CPU 1.21s WALL ( 1 calls) electrons : 46.00s CPU 47.71s WALL ( 1 calls) Called by init_run: wfcinit : 0.72s CPU 0.86s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 40.32s CPU 41.44s WALL ( 19 calls) sum_band : 5.10s CPU 5.14s WALL ( 19 calls) v_of_rho : 0.09s CPU 0.10s WALL ( 20 calls) v_h : 0.00s CPU 0.01s WALL ( 20 calls) v_xc : 0.09s CPU 0.09s WALL ( 20 calls) newd : 0.31s CPU 0.31s WALL ( 20 calls) mix_rho : 0.08s CPU 0.09s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.11s WALL ( 429 calls) cegterg : 39.48s CPU 39.93s WALL ( 209 calls) Called by sum_band: sum_band:bec : 0.22s CPU 0.23s WALL ( 209 calls) addusdens : 0.26s CPU 0.27s WALL ( 19 calls) Called by *egterg: h_psi : 24.26s CPU 24.64s WALL ( 837 calls) s_psi : 1.27s CPU 1.24s WALL ( 837 calls) g_psi : 0.07s CPU 0.07s WALL ( 617 calls) cdiaghg : 9.59s CPU 9.58s WALL ( 826 calls) cegterg:over : 1.82s CPU 1.84s WALL ( 617 calls) cegterg:upda : 1.30s CPU 1.36s WALL ( 617 calls) cegterg:last : 0.44s CPU 0.51s WALL ( 218 calls) cdiaghg:chol : 0.56s CPU 0.58s WALL ( 826 calls) cdiaghg:inve : 0.34s CPU 0.38s WALL ( 826 calls) cdiaghg:para : 0.78s CPU 0.72s WALL ( 1652 calls) Called by h_psi: h_psi:vloc : 21.14s CPU 21.51s WALL ( 837 calls) h_psi:vnl : 3.04s CPU 3.03s WALL ( 837 calls) add_vuspsi : 1.29s CPU 1.31s WALL ( 837 calls) General routines calbec : 2.31s CPU 2.27s WALL ( 1046 calls) fft : 0.20s CPU 0.20s WALL ( 604 calls) ffts : 0.04s CPU 0.03s WALL ( 156 calls) fftw : 23.30s CPU 23.64s WALL ( 219332 calls) interpolate : 0.11s CPU 0.09s WALL ( 156 calls) Parallel routines fft_scatter : 8.11s CPU 8.02s WALL ( 220092 calls) PWSCF : 48.48s CPU 51.86s WALL This run was terminated on: 17:10:35 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=