Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:59 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 60 59 16 2116 2070 304 Max 61 60 17 2121 2088 309 Sum 2177 2145 593 76237 74773 11019 bravais-lattice index = 14 lattice parameter (alat) = 9.1820 a.u. unit-cell volume = 774.1333 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 80.0000 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)= 9.182027 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 Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ru 16.00 101.07000 Ru( 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: 76237 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 74773 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.08 Mb ( 528, 134) NL pseudopotentials 1.00 Mb ( 264, 248) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2118) G-vector shells 0.00 Mb ( 439) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.32 Mb ( 528, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.01 Mb ( 248, 2, 134) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 111.99689, renormalised to 112.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 38.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 7.4 secs total energy = -1007.58166780 Ry Harris-Foulkes estimate = -1013.91005661 Ry estimated scf accuracy < 7.71647765 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-03, avg # of iterations = 4.5 total cpu time spent up to now is 15.5 secs total energy = -1005.79958492 Ry Harris-Foulkes estimate = -1020.59380312 Ry estimated scf accuracy < 43.28346277 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-03, avg # of iterations = 4.0 total cpu time spent up to now is 22.5 secs total energy = -1012.27975474 Ry Harris-Foulkes estimate = -1012.34458824 Ry estimated scf accuracy < 0.30750968 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-04, avg # of iterations = 2.6 total cpu time spent up to now is 27.5 secs total energy = -1012.24561429 Ry Harris-Foulkes estimate = -1012.29925961 Ry estimated scf accuracy < 0.11482918 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-04, avg # of iterations = 3.5 total cpu time spent up to now is 33.7 secs total energy = -1012.27747580 Ry Harris-Foulkes estimate = -1012.28370142 Ry estimated scf accuracy < 0.01907869 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-05, avg # of iterations = 2.8 total cpu time spent up to now is 38.7 secs total energy = -1012.27893852 Ry Harris-Foulkes estimate = -1012.27948016 Ry estimated scf accuracy < 0.00111393 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.95E-07, avg # of iterations = 5.6 total cpu time spent up to now is 47.9 secs total energy = -1012.27939410 Ry Harris-Foulkes estimate = -1012.27941379 Ry estimated scf accuracy < 0.00007063 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-08, avg # of iterations = 2.1 total cpu time spent up to now is 52.6 secs total energy = -1012.27939635 Ry Harris-Foulkes estimate = -1012.27939966 Ry estimated scf accuracy < 0.00000956 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-09, avg # of iterations = 3.2 total cpu time spent up to now is 58.6 secs total energy = -1012.27939857 Ry Harris-Foulkes estimate = -1012.27939857 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-11, avg # of iterations = 4.4 total cpu time spent up to now is 68.1 secs total energy = -1012.27939858 Ry Harris-Foulkes estimate = -1012.27939864 Ry estimated scf accuracy < 0.00000020 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-11, avg # of iterations = 2.0 total cpu time spent up to now is 73.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9315 PWs) bands (ev): -57.4071 -57.4071 -57.3959 -57.3959 -57.3959 -57.3959 -57.3959 -57.3959 -30.0232 -30.0232 -30.0019 -30.0019 -30.0019 -30.0019 -29.9493 -29.9493 -26.9968 -26.9968 -26.9968 -26.9968 -26.9237 -26.9237 -26.9237 -26.9237 -26.6919 -26.6919 -26.6445 -26.6445 -26.6152 -26.6152 -26.6152 -26.6152 -5.5094 -5.5094 -4.2720 -4.2720 -4.2720 -4.2720 -4.2712 -4.2712 -3.4452 -3.4452 -3.3901 -3.3901 -3.3901 -3.3901 -2.6337 -2.6337 6.8621 6.8621 6.8621 6.8621 6.8940 6.8940 7.4447 7.4447 7.4447 7.4447 7.4740 7.4740 8.2758 8.2758 8.2758 8.2758 9.5177 9.5177 9.5177 9.5177 9.5960 9.5960 10.1762 10.1762 10.1762 10.1762 10.3587 10.3587 10.4110 10.4110 10.4110 10.4110 11.7884 11.7884 11.9553 11.9553 12.0495 12.0495 12.0495 12.0495 12.2151 12.2151 13.2750 13.2750 13.2962 13.2962 13.2962 13.2962 13.3510 13.3510 13.4259 13.4259 13.4259 13.4259 13.5800 13.5800 13.5800 13.5800 13.8953 13.8953 13.8953 13.8953 13.9982 13.9982 14.5370 14.5370 15.6571 15.6571 15.6737 15.6737 15.6737 15.6737 16.8486 16.8486 16.8486 16.8486 16.9075 16.9075 19.6740 19.6740 19.6740 19.6740 19.8702 19.8702 19.8702 19.8702 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2000 ( 9370 PWs) bands (ev): -57.4060 -57.4060 -57.3969 -57.3969 -57.3959 -57.3959 -57.3959 -57.3959 -30.0198 -30.0198 -30.0032 -30.0032 -29.9983 -29.9983 -29.9554 -29.9554 -26.9922 -26.9922 -26.9915 -26.9915 -26.9284 -26.9284 -26.9275 -26.9275 -26.6861 -26.6861 -26.6451 -26.6451 -26.6211 -26.6211 -26.6183 -26.6183 -5.3639 -5.3639 -4.2905 -4.2905 -4.2113 -4.2113 -4.1767 -4.1767 -3.5471 -3.5471 -3.4628 -3.4628 -3.4368 -3.4368 -2.7926 -2.7926 7.0651 7.0651 7.0928 7.0928 7.1126 7.1126 7.5972 7.5972 7.6304 7.6304 7.7192 7.7192 8.1549 8.1549 8.3298 8.3298 8.9928 8.9928 9.1538 9.1538 9.4864 9.4864 9.6412 9.6412 9.8036 9.8036 10.7654 10.7654 10.7944 10.7944 10.9642 10.9642 11.2399 11.2399 11.6345 11.6345 11.6571 11.6571 11.6925 11.6925 11.9443 11.9443 12.7761 12.7761 12.8894 12.8894 13.0450 13.0450 13.6879 13.6879 13.7488 13.7488 13.8259 13.8259 13.8501 13.8501 13.9414 13.9414 14.0585 14.0585 14.2840 14.2840 14.3938 14.3938 14.6135 14.6135 15.6050 15.6050 15.6130 15.6130 15.7391 15.7391 16.9366 16.9366 17.0731 17.0731 17.1135 17.1135 19.3123 19.3123 19.5501 19.5501 19.6213 19.6213 19.6621 19.6621 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4000 ( 9342 PWs) bands (ev): -57.4032 -57.4032 -57.3997 -57.3997 -57.3959 -57.3959 -57.3959 -57.3959 -30.0128 -30.0128 -30.0070 -30.0070 -29.9869 -29.9869 -29.9700 -29.9700 -26.9823 -26.9823 -26.9813 -26.9813 -26.9371 -26.9371 -26.9359 -26.9359 -26.6704 -26.6704 -26.6522 -26.6522 -26.6284 -26.6284 -26.6247 -26.6247 -4.9758 -4.9758 -4.5148 -4.5148 -4.0710 -4.0710 -4.0129 -4.0129 -3.6695 -3.6695 -3.5808 -3.5808 -3.4503 -3.4503 -3.1598 -3.1598 7.4271 7.4271 7.4583 7.4583 7.5230 7.5230 7.8312 7.8312 8.0226 8.0226 8.3464 8.3464 8.4221 8.4221 8.4722 8.4722 8.6044 8.6044 8.7859 8.7859 8.8283 8.8283 8.9394 8.9394 9.7751 9.7751 9.9706 9.9706 10.2239 10.2239 10.5387 10.5387 11.2968 11.2968 11.3491 11.3491 11.6434 11.6434 11.6676 11.6676 11.8521 11.8521 12.3431 12.3431 12.8844 12.8844 12.9262 12.9262 13.8494 13.8494 13.9095 13.9095 14.1324 14.1324 14.2267 14.2267 14.3412 14.3412 14.4294 14.4294 14.5287 14.5287 14.7508 14.7508 15.0404 15.0404 15.3945 15.3945 15.4311 15.4311 15.5163 15.5163 17.4859 17.4859 17.6995 17.6995 17.7705 17.7705 18.4225 18.4225 18.9697 18.9697 19.0580 19.0580 19.4076 19.4077 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2000 ( 9343 PWs) bands (ev): -57.4050 -57.4050 -57.3968 -57.3968 -57.3968 -57.3968 -57.3960 -57.3960 -30.0165 -30.0165 -30.0017 -30.0017 -29.9981 -29.9981 -29.9605 -29.9605 -26.9908 -26.9908 -26.9846 -26.9846 -26.9342 -26.9342 -26.9290 -26.9290 -26.6809 -26.6809 -26.6450 -26.6450 -26.6268 -26.6268 -26.6198 -26.6198 -5.2276 -5.2276 -4.2443 -4.2443 -4.1890 -4.1890 -4.1030 -4.1030 -3.6223 -3.6223 -3.5805 -3.5805 -3.4595 -3.4595 -2.9305 -2.9305 7.1927 7.1927 7.2442 7.2442 7.4254 7.4254 7.5672 7.5672 7.7756 7.7756 7.9905 7.9905 8.1823 8.1823 8.3949 8.3949 8.6400 8.6400 8.8097 8.8097 9.3201 9.3201 9.6532 9.6532 9.8301 9.8301 10.5655 10.5655 10.7489 10.7489 10.9112 10.9112 11.2105 11.2105 11.3021 11.3021 11.6667 11.6667 11.8312 11.8312 11.9594 11.9594 12.2768 12.2768 12.7495 12.7495 12.7896 12.7896 13.5072 13.5072 13.7131 13.7131 13.9967 13.9967 14.0558 14.0558 14.1986 14.1986 14.3649 14.3649 14.5417 14.5417 14.5994 14.5994 14.7455 14.7455 15.4013 15.4013 15.6927 15.6927 15.7590 15.7590 17.0201 17.0201 17.2029 17.2029 17.4380 17.4380 19.0908 19.0908 19.3013 19.3013 19.3621 19.3621 19.5480 19.5480 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4000 ( 9349 PWs) bands (ev): -57.4025 -57.4025 -57.3994 -57.3994 -57.3966 -57.3966 -57.3962 -57.3962 -30.0100 -30.0100 -30.0044 -30.0044 -29.9889 -29.9889 -29.9738 -29.9738 -26.9824 -26.9824 -26.9772 -26.9772 -26.9411 -26.9411 -26.9364 -26.9364 -26.6673 -26.6673 -26.6514 -26.6514 -26.6313 -26.6313 -26.6259 -26.6259 -4.8621 -4.8621 -4.4160 -4.4160 -4.0983 -4.0983 -3.9698 -3.9698 -3.7020 -3.7020 -3.5871 -3.5871 -3.5755 -3.5755 -3.2638 -3.2638 7.5156 7.5156 7.5513 7.5513 7.6571 7.6571 7.8090 7.8090 8.0117 8.0117 8.1227 8.1227 8.3474 8.3474 8.4638 8.4638 8.5634 8.5634 8.9717 8.9717 8.9937 8.9937 9.1736 9.1736 9.7535 9.7535 9.9541 9.9541 9.9990 9.9990 10.5565 10.5565 11.1910 11.1910 11.4431 11.4431 11.7070 11.7070 11.7438 11.7438 11.8628 11.8628 12.2966 12.2966 12.3139 12.3139 12.5818 12.5818 13.7795 13.7795 13.8356 13.8356 14.0088 14.0088 14.1275 14.1275 14.3680 14.3680 14.5618 14.5618 14.8343 14.8343 14.9276 14.9276 15.1776 15.1776 15.2451 15.2451 15.5655 15.5655 15.5981 15.5981 17.5370 17.5370 17.6815 17.6815 17.9787 17.9787 18.4390 18.4390 18.7970 18.7970 19.1588 19.1588 19.1709 19.1709 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8944 0.8944 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 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 ( 9344 PWs) bands (ev): -57.4007 -57.4007 -57.3984 -57.3984 -57.3984 -57.3984 -57.3972 -57.3972 -30.0042 -30.0042 -29.9972 -29.9972 -29.9934 -29.9934 -29.9830 -29.9830 -26.9812 -26.9812 -26.9696 -26.9696 -26.9489 -26.9489 -26.9382 -26.9382 -26.6605 -26.6605 -26.6496 -26.6496 -26.6378 -26.6378 -26.6282 -26.6282 -4.5620 -4.5620 -4.2276 -4.2276 -4.1733 -4.1733 -3.9735 -3.9735 -3.7681 -3.7681 -3.7514 -3.7514 -3.5916 -3.5916 -3.4898 -3.4898 7.6236 7.6236 7.6939 7.6939 7.7122 7.7122 7.8221 7.8221 7.8751 7.8751 8.0977 8.0977 8.2624 8.2624 8.2915 8.2915 8.8535 8.8535 9.3949 9.3949 9.4156 9.4156 9.4456 9.4456 9.5360 9.5360 9.8081 9.8081 10.1152 10.1152 10.6853 10.6853 10.8724 10.8724 11.0324 11.0324 11.1324 11.1324 11.4025 11.4025 11.8998 11.8998 12.1783 12.1783 12.2270 12.2270 12.3915 12.3915 13.7678 13.7678 13.8046 13.8046 14.1908 14.1908 14.2812 14.2812 14.4514 14.4514 14.6124 14.6124 14.7120 14.7120 14.8184 14.8184 15.3902 15.3902 15.4460 15.4460 15.5825 15.5825 15.6428 15.6428 17.6824 17.6824 17.9909 17.9909 18.2181 18.2181 18.3482 18.3482 18.6774 18.6774 18.7735 18.7735 19.0021 19.0021 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9645 0.9645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 9336 PWs) bands (ev): -57.4042 -57.4042 -57.3968 -57.3968 -57.3968 -57.3968 -57.3968 -57.3968 -30.0135 -30.0135 -30.0004 -30.0004 -29.9980 -29.9980 -29.9651 -29.9651 -26.9886 -26.9886 -26.9809 -26.9809 -26.9404 -26.9404 -26.9285 -26.9285 -26.6768 -26.6768 -26.6450 -26.6450 -26.6301 -26.6301 -26.6215 -26.6215 -5.1022 -5.1022 -4.2344 -4.2344 -4.0817 -4.0817 -4.0771 -4.0771 -3.7025 -3.7025 -3.6762 -3.6762 -3.4911 -3.4911 -3.0440 -3.0440 7.2708 7.2708 7.3042 7.3042 7.6721 7.6721 7.7154 7.7154 7.7253 7.7253 8.1543 8.1543 8.3612 8.3612 8.3890 8.3890 8.3904 8.3904 8.8277 8.8277 8.8332 8.8332 9.9303 9.9303 9.9812 9.9812 10.0148 10.0148 10.9714 10.9714 10.9723 10.9723 11.1825 11.1825 11.3512 11.3512 11.4003 11.4003 11.7939 11.7939 12.0307 12.0307 12.2690 12.2690 12.2717 12.2717 12.5921 12.5921 13.4379 13.4379 13.5067 13.5067 14.1931 14.1931 14.2712 14.2712 14.3275 14.3275 14.5052 14.5052 14.5582 14.5582 14.6307 14.6307 14.7861 14.7861 15.4938 15.4938 15.5148 15.5148 15.9313 15.9313 16.9539 16.9539 17.5928 17.5928 17.6411 17.6411 18.9318 18.9318 18.9989 18.9989 19.0212 19.0212 19.5882 19.5883 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9966 0.9966 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 9357 PWs) bands (ev): -57.4019 -57.4019 -57.3991 -57.3991 -57.3968 -57.3968 -57.3968 -57.3968 -30.0084 -30.0084 -30.0019 -30.0019 -29.9906 -29.9906 -29.9768 -29.9768 -26.9842 -26.9842 -26.9728 -26.9728 -26.9518 -26.9518 -26.9297 -26.9297 -26.6676 -26.6676 -26.6475 -26.6475 -26.6347 -26.6347 -26.6251 -26.6251 -4.7662 -4.7662 -4.3621 -4.3621 -4.0388 -4.0388 -3.9193 -3.9193 -3.7984 -3.7984 -3.7494 -3.7494 -3.5329 -3.5329 -3.3250 -3.3250 7.4315 7.4315 7.5677 7.5677 7.6804 7.6804 7.7991 7.7991 7.9014 7.9014 8.0628 8.0628 8.2613 8.2613 8.4256 8.4256 8.6790 8.6790 8.9695 8.9695 9.2862 9.2862 9.3709 9.3709 9.7019 9.7019 10.0803 10.0803 10.4206 10.4206 10.6154 10.6154 10.9805 10.9805 11.1947 11.1947 11.5839 11.5839 11.7617 11.7617 12.0455 12.0455 12.1604 12.1604 12.2357 12.2357 12.4241 12.4241 13.5255 13.5255 13.5998 13.5998 14.0044 14.0044 14.1903 14.1903 14.3259 14.3259 14.4286 14.4286 14.6857 14.6857 14.8253 14.8253 15.2419 15.2419 15.4547 15.4547 15.6285 15.6285 15.9193 15.9193 17.2881 17.2881 17.8909 17.8909 18.0951 18.0951 18.4838 18.4838 18.5756 18.5756 18.8163 18.8163 19.4000 19.4005 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9425 0.9425 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 9376 PWs) bands (ev): -57.4003 -57.4003 -57.3984 -57.3984 -57.3984 -57.3984 -57.3975 -57.3975 -30.0045 -30.0045 -29.9964 -29.9964 -29.9931 -29.9931 -29.9846 -29.9846 -26.9810 -26.9810 -26.9723 -26.9723 -26.9615 -26.9615 -26.9257 -26.9257 -26.6677 -26.6677 -26.6423 -26.6423 -26.6353 -26.6353 -26.6281 -26.6281 -4.5075 -4.5075 -4.2274 -4.2274 -4.1487 -4.1487 -4.0044 -4.0044 -3.7841 -3.7841 -3.7413 -3.7413 -3.6062 -3.6062 -3.5004 -3.5004 7.5136 7.5136 7.5693 7.5693 7.6543 7.6543 7.7555 7.7555 7.7897 7.7897 7.8767 7.8767 8.0372 8.0372 8.1012 8.1012 9.1557 9.1557 9.4391 9.4391 9.5280 9.5280 9.8649 9.8649 9.9884 9.9884 10.1555 10.1555 10.4703 10.4703 10.7533 10.7533 10.9106 10.9106 11.0542 11.0542 11.1901 11.1901 11.4971 11.4971 11.8401 11.8401 12.0179 12.0179 12.1315 12.1315 12.1616 12.1616 13.4811 13.4811 13.5481 13.5481 13.9430 13.9430 14.1021 14.1021 14.2238 14.2238 14.3624 14.3624 14.4475 14.4475 14.5044 14.5044 15.6228 15.6228 15.7200 15.7200 15.7883 15.7883 15.9867 15.9867 17.4003 17.4003 17.8377 17.8377 17.9063 17.9063 18.0882 18.0882 18.9366 18.9366 18.9811 18.9811 19.3938 19.3945 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 9375 PWs) bands (ev): -57.3995 -57.3995 -57.3984 -57.3984 -57.3984 -57.3984 -57.3984 -57.3984 -30.0050 -30.0050 -29.9937 -29.9937 -29.9924 -29.9924 -29.9885 -29.9885 -26.9795 -26.9795 -26.9768 -26.9768 -26.9725 -26.9725 -26.9157 -26.9157 -26.6740 -26.6740 -26.6346 -26.6346 -26.6313 -26.6313 -26.6289 -26.6289 -4.3602 -4.3602 -4.2068 -4.2068 -4.1502 -4.1502 -4.1480 -4.1480 -3.7216 -3.7216 -3.7001 -3.7001 -3.6356 -3.6356 -3.5693 -3.5693 7.3709 7.3709 7.3859 7.3859 7.4124 7.4124 7.5754 7.5754 7.7561 7.7561 7.7808 7.7808 7.8395 7.8395 7.8486 7.8486 9.5858 9.5858 9.9182 9.9182 10.0870 10.0870 10.0964 10.0964 10.5173 10.5173 10.5210 10.5210 10.8728 10.8728 10.9062 10.9062 10.9942 10.9942 11.3702 11.3702 11.3977 11.3977 11.5469 11.5469 11.6463 11.6463 11.6585 11.6585 11.6683 11.6683 12.0589 12.0589 13.0982 13.0982 13.1374 13.1374 13.4868 13.4868 13.5043 13.5043 13.9623 13.9623 14.1199 14.1199 14.1863 14.1863 14.1928 14.1928 15.9646 15.9646 16.0023 16.0023 16.0488 16.0488 16.1806 16.1806 17.3139 17.3139 17.5628 17.5628 17.5751 17.5751 17.6371 17.6371 19.4330 19.4330 19.4821 19.4821 19.6787 19.6787 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 9349 PWs) bands (ev): -57.4025 -57.4025 -57.3994 -57.3994 -57.3966 -57.3966 -57.3962 -57.3962 -30.0105 -30.0105 -30.0037 -30.0037 -29.9894 -29.9894 -29.9736 -29.9736 -26.9863 -26.9863 -26.9708 -26.9708 -26.9471 -26.9471 -26.9330 -26.9330 -26.6679 -26.6679 -26.6485 -26.6485 -26.6361 -26.6361 -26.6234 -26.6234 -4.8638 -4.8638 -4.4354 -4.4354 -3.9970 -3.9970 -3.9764 -3.9764 -3.7508 -3.7508 -3.7277 -3.7277 -3.4696 -3.4696 -3.2536 -3.2536 7.4388 7.4388 7.5303 7.5303 7.6678 7.6678 7.8612 7.8612 8.0721 8.0721 8.1277 8.1277 8.2903 8.2903 8.3775 8.3775 8.7055 8.7055 8.8506 8.8506 9.0018 9.0018 9.5715 9.5715 9.5981 9.5981 9.8446 9.8446 10.2478 10.2478 10.4657 10.4657 10.8955 10.8955 11.0293 11.0293 11.6308 11.6308 11.8461 11.8461 12.1025 12.1025 12.1937 12.1937 12.7086 12.7086 12.7728 12.7728 13.5888 13.5888 13.6891 13.6891 14.1058 14.1058 14.1951 14.1951 14.4055 14.4055 14.4708 14.4708 14.7332 14.7332 15.0236 15.0236 15.1545 15.1545 15.2603 15.2603 15.5151 15.5151 15.6783 15.6783 17.4003 17.4003 17.7933 17.7933 18.0339 18.0339 18.3647 18.3647 18.8416 18.8416 18.9510 18.9510 19.2676 19.2676 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.8634 ev ! total energy = -1012.27939859 Ry Harris-Foulkes estimate = -1012.27939860 Ry estimated scf accuracy < 9.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -239.28748756 Ry hartree contribution = 190.60797684 Ry xc contribution = -139.63867137 Ry ewald contribution = -823.96102437 Ry smearing contrib. (-TS) = -0.00019213 Ry convergence has been achieved in 11 iterations Writing output data file RuO2.save init_run : 1.86s CPU 1.94s WALL ( 1 calls) electrons : 69.10s CPU 70.65s WALL ( 1 calls) Called by init_run: wfcinit : 1.57s CPU 1.63s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 61.53s CPU 62.98s WALL ( 11 calls) sum_band : 6.96s CPU 7.01s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.05s WALL ( 12 calls) newd : 0.51s CPU 0.51s WALL ( 12 calls) mix_rho : 0.05s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.17s WALL ( 253 calls) cegterg : 59.34s CPU 60.66s WALL ( 121 calls) Called by sum_band: sum_band:bec : 0.16s CPU 0.15s WALL ( 121 calls) addusdens : 0.06s CPU 0.06s WALL ( 11 calls) Called by *egterg: h_psi : 34.37s CPU 34.82s WALL ( 537 calls) s_psi : 1.96s CPU 2.01s WALL ( 537 calls) g_psi : 0.12s CPU 0.09s WALL ( 405 calls) cdiaghg : 15.94s CPU 16.16s WALL ( 526 calls) cegterg:over : 3.07s CPU 3.13s WALL ( 405 calls) cegterg:upda : 2.44s CPU 2.50s WALL ( 405 calls) cegterg:last : 0.95s CPU 0.95s WALL ( 121 calls) cdiaghg:chol : 0.98s CPU 1.01s WALL ( 526 calls) cdiaghg:inve : 0.79s CPU 0.79s WALL ( 526 calls) cdiaghg:para : 1.40s CPU 1.42s WALL ( 1052 calls) Called by h_psi: h_psi:vloc : 28.28s CPU 28.71s WALL ( 537 calls) h_psi:vnl : 5.93s CPU 5.96s WALL ( 537 calls) add_vuspsi : 2.87s CPU 2.95s WALL ( 537 calls) General routines calbec : 4.14s CPU 4.10s WALL ( 658 calls) fft : 0.09s CPU 0.11s WALL ( 356 calls) ffts : 0.02s CPU 0.03s WALL ( 92 calls) fftw : 31.82s CPU 32.31s WALL ( 208056 calls) interpolate : 0.05s CPU 0.06s WALL ( 92 calls) Parallel routines fft_scatter : 11.12s CPU 11.18s WALL ( 208504 calls) PWSCF : 1m13.52s CPU 1m17.57s WALL This run was terminated on: 20:57:17 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=