Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20: 7:44 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 file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized 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 71 43 12 2729 1292 194 Max 72 44 13 2734 1318 199 Sum 2569 1581 437 98289 46897 7075 bravais-lattice index = 14 lattice parameter (alat) = 9.1540 a.u. unit-cell volume = 767.0714 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 9.154022 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 Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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) Mg 10.00 24.30500 Mg( 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: 98289 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 46897 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 338, 106) NL pseudopotentials 0.43 Mb ( 169, 168) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2732) G-vector shells 0.00 Mb ( 548) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.19 Mb ( 338, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 0.54 Mb ( 168, 2, 106) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000019 0.000000 Initial potential from superposition of free atoms starting charge 87.99630, renormalised to 88.00000 Starting wfc are 104 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 1.8 secs per-process dynamical memory: 19.7 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 5.1 secs total energy = -765.94884783 Ry Harris-Foulkes estimate = -766.73632337 Ry estimated scf accuracy < 1.31497908 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-03, avg # of iterations = 3.2 total cpu time spent up to now is 8.6 secs total energy = -766.33144741 Ry Harris-Foulkes estimate = -766.63195621 Ry estimated scf accuracy < 0.55344479 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-04, avg # of iterations = 3.8 total cpu time spent up to now is 11.9 secs total energy = -766.44940193 Ry Harris-Foulkes estimate = -766.44885559 Ry estimated scf accuracy < 0.00849772 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.66E-06, avg # of iterations = 7.2 total cpu time spent up to now is 17.1 secs total energy = -766.46423993 Ry Harris-Foulkes estimate = -766.46767429 Ry estimated scf accuracy < 0.00660064 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.50E-06, avg # of iterations = 3.3 total cpu time spent up to now is 20.2 secs total energy = -766.46564413 Ry Harris-Foulkes estimate = -766.46564650 Ry estimated scf accuracy < 0.00001787 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-08, avg # of iterations = 4.9 total cpu time spent up to now is 25.2 secs total energy = -766.46581042 Ry Harris-Foulkes estimate = -766.46581713 Ry estimated scf accuracy < 0.00001497 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-08, avg # of iterations = 2.4 total cpu time spent up to now is 27.7 secs total energy = -766.46581083 Ry Harris-Foulkes estimate = -766.46581181 Ry estimated scf accuracy < 0.00000154 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-09, avg # of iterations = 4.1 total cpu time spent up to now is 31.8 secs total energy = -766.46581295 Ry Harris-Foulkes estimate = -766.46581418 Ry estimated scf accuracy < 0.00000308 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-09, avg # of iterations = 2.5 total cpu time spent up to now is 34.3 secs total energy = -766.46581279 Ry Harris-Foulkes estimate = -766.46581310 Ry estimated scf accuracy < 0.00000076 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-10, avg # of iterations = 3.0 total cpu time spent up to now is 37.3 secs total energy = -766.46581326 Ry Harris-Foulkes estimate = -766.46581321 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-11, avg # of iterations = 4.0 total cpu time spent up to now is 41.3 secs total energy = -766.46581320 Ry Harris-Foulkes estimate = -766.46581328 Ry estimated scf accuracy < 0.00000025 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-11, avg # of iterations = 3.0 total cpu time spent up to now is 44.8 secs total energy = -766.46581319 Ry Harris-Foulkes estimate = -766.46581322 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-11, avg # of iterations = 4.0 total cpu time spent up to now is 48.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5887 PWs) bands (ev): -66.0135 -66.0135 -66.0118 -66.0118 -66.0118 -66.0118 -66.0118 -66.0118 -32.9686 -32.9686 -32.9653 -32.9653 -32.9653 -32.9653 -32.9544 -32.9544 -32.6834 -32.6834 -32.6834 -32.6834 -32.6832 -32.6832 -32.6765 -32.6765 -32.6740 -32.6740 -32.6740 -32.6740 -32.6668 -32.6668 -32.6668 -32.6668 -14.4325 -14.4325 -13.6666 -13.6666 -13.6666 -13.6666 -13.6666 -13.6666 -7.9239 -7.9239 -7.9228 -7.9228 -7.9228 -7.9228 -7.5147 -7.5147 0.8174 0.8174 1.2351 1.2351 1.2371 1.2371 1.2371 1.2371 1.5946 1.5946 1.6035 1.6035 1.6035 1.6035 2.4934 2.4934 2.4934 2.4934 3.4594 3.4594 3.4758 3.4758 3.4758 3.4758 4.8436 4.8436 4.8578 4.8578 4.8578 4.8578 6.2844 6.2844 6.2973 6.2973 6.2973 6.2973 6.7735 6.7735 6.7735 6.7735 11.4411 11.4411 11.4546 11.4546 11.4546 11.4546 11.4750 11.4750 13.2082 13.2082 17.6515 17.6515 17.6578 17.6578 17.6578 17.6578 18.4166 18.4173 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 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 ( 5854 PWs) bands (ev): -66.0133 -66.0133 -66.0120 -66.0120 -66.0118 -66.0118 -66.0118 -66.0118 -32.9680 -32.9680 -32.9655 -32.9655 -32.9645 -32.9645 -32.9555 -32.9555 -32.6828 -32.6828 -32.6827 -32.6827 -32.6819 -32.6819 -32.6766 -32.6766 -32.6748 -32.6748 -32.6736 -32.6736 -32.6685 -32.6685 -32.6676 -32.6676 -14.3600 -14.3600 -13.7399 -13.7399 -13.6585 -13.6585 -13.6584 -13.6584 -7.9237 -7.9237 -7.9216 -7.9216 -7.8971 -7.8971 -7.5678 -7.5678 0.6467 0.6467 0.7913 0.7913 1.0623 1.0623 1.1551 1.1551 1.7949 1.7949 1.8010 1.8010 2.1583 2.1583 2.3140 2.3140 2.5995 2.5995 3.2322 3.2322 3.2733 3.2733 3.4704 3.4704 5.0672 5.0672 5.1532 5.1532 5.1870 5.1870 6.2575 6.2575 6.2763 6.2763 6.3947 6.3947 6.6435 6.6435 6.7616 6.7616 11.1097 11.1097 11.2895 11.2895 11.3950 11.3950 11.4372 11.4372 13.8133 13.8133 17.2331 17.2331 17.5704 17.5704 17.7173 17.7173 18.1479 18.1479 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 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 ( 5854 PWs) bands (ev): -66.0129 -66.0129 -66.0124 -66.0124 -66.0118 -66.0118 -66.0118 -66.0118 -32.9669 -32.9669 -32.9660 -32.9660 -32.9621 -32.9621 -32.9586 -32.9586 -32.6815 -32.6815 -32.6814 -32.6814 -32.6785 -32.6785 -32.6768 -32.6768 -32.6767 -32.6767 -32.6728 -32.6728 -32.6719 -32.6719 -32.6696 -32.6696 -14.1693 -14.1693 -13.9321 -13.9321 -13.6453 -13.6453 -13.6452 -13.6452 -7.9226 -7.9226 -7.9206 -7.9206 -7.8170 -7.8170 -7.6920 -7.6920 0.4345 0.4345 0.4586 0.4586 0.9396 0.9396 1.0048 1.0048 1.9886 1.9886 2.0928 2.0928 2.1993 2.1993 2.5871 2.5871 2.7675 2.7675 2.9307 2.9307 3.0356 3.0356 3.3464 3.3464 5.6054 5.6054 5.6767 5.6767 5.7070 5.7070 6.1362 6.1362 6.1491 6.1491 6.2218 6.2218 6.5780 6.5780 6.7064 6.7064 10.8376 10.8376 10.9743 10.9743 11.3220 11.3220 11.3526 11.3526 14.9277 14.9277 16.1275 16.1275 17.4021 17.4021 17.4876 17.4876 18.2814 18.2814 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 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 ( 5856 PWs) bands (ev): -66.0132 -66.0132 -66.0120 -66.0120 -66.0120 -66.0120 -66.0118 -66.0118 -32.9674 -32.9674 -32.9651 -32.9651 -32.9645 -32.9645 -32.9566 -32.9566 -32.6826 -32.6826 -32.6820 -32.6820 -32.6813 -32.6813 -32.6765 -32.6765 -32.6746 -32.6746 -32.6737 -32.6737 -32.6706 -32.6706 -32.6677 -32.6677 -14.2922 -14.2922 -13.7238 -13.7238 -13.7237 -13.7237 -13.6577 -13.6577 -7.9301 -7.9301 -7.9054 -7.9054 -7.8963 -7.8963 -7.6183 -7.6183 0.4668 0.4668 0.7801 0.7801 0.8913 0.8913 1.1206 1.1206 1.8679 1.8679 2.0816 2.0816 2.1917 2.1917 2.2427 2.2427 2.6141 2.6141 3.2242 3.2242 3.2555 3.2555 3.3190 3.3190 5.2547 5.2547 5.3522 5.3522 5.4180 5.4180 6.2619 6.2619 6.3266 6.3266 6.3541 6.3541 6.6119 6.6119 6.6734 6.6734 10.9162 10.9162 11.2536 11.2536 11.3423 11.3423 11.4039 11.4039 14.1938 14.1938 17.1297 17.1297 17.2104 17.2104 17.7512 17.7512 18.1161 18.1161 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 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 ( 5882 PWs) bands (ev): -66.0128 -66.0128 -66.0123 -66.0123 -66.0119 -66.0119 -66.0119 -66.0119 -32.9665 -32.9665 -32.9656 -32.9656 -32.9626 -32.9626 -32.9595 -32.9595 -32.6820 -32.6820 -32.6814 -32.6814 -32.6789 -32.6789 -32.6762 -32.6762 -32.6757 -32.6757 -32.6744 -32.6744 -32.6720 -32.6720 -32.6694 -32.6694 -14.1148 -14.1148 -13.8972 -13.8972 -13.6897 -13.6897 -13.6642 -13.6642 -7.9286 -7.9286 -7.9100 -7.9100 -7.8425 -7.8425 -7.7333 -7.7333 0.3564 0.3564 0.5287 0.5287 0.8421 0.8421 1.0047 1.0047 1.9303 1.9303 2.0149 2.0149 2.3027 2.3027 2.6134 2.6134 2.8722 2.8722 2.9738 2.9738 3.0900 3.0900 3.1863 3.1863 5.7079 5.7079 5.7763 5.7763 5.8153 5.8153 6.1723 6.1723 6.2034 6.2034 6.2696 6.2696 6.4735 6.4735 6.6003 6.6003 10.8358 10.8358 11.0572 11.0572 11.2378 11.2378 11.3146 11.3146 15.1083 15.1083 16.2103 16.2103 17.0992 17.0992 17.3783 17.3783 18.3096 18.3096 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 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 ( 5896 PWs) bands (ev): -66.0125 -66.0125 -66.0122 -66.0122 -66.0122 -66.0122 -66.0120 -66.0120 -32.9653 -32.9653 -32.9642 -32.9642 -32.9636 -32.9636 -32.9616 -32.9616 -32.6817 -32.6817 -32.6808 -32.6808 -32.6801 -32.6801 -32.6780 -32.6780 -32.6742 -32.6742 -32.6730 -32.6730 -32.6724 -32.6724 -32.6704 -32.6704 -13.9757 -13.9757 -13.8126 -13.8126 -13.8125 -13.8125 -13.7230 -13.7230 -7.9220 -7.9220 -7.8909 -7.8909 -7.8831 -7.8831 -7.8184 -7.8184 0.3703 0.3703 0.5719 0.5719 0.6343 0.6343 0.8356 0.8356 2.0532 2.0532 2.2875 2.2875 2.3940 2.3940 2.5665 2.5665 2.7709 2.7709 2.8509 2.8509 3.0825 3.0825 3.1743 3.1743 5.8597 5.8597 6.0060 6.0060 6.0682 6.0682 6.2520 6.2520 6.2580 6.2580 6.2869 6.2869 6.3391 6.3391 6.3611 6.3611 10.9282 10.9282 11.0770 11.0770 11.1428 11.1428 11.2229 11.2229 15.6202 15.6202 16.3571 16.3571 16.4738 16.4738 16.9271 16.9271 18.4785 18.4785 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 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 ( 5878 PWs) bands (ev): -66.0130 -66.0130 -66.0120 -66.0120 -66.0120 -66.0120 -66.0120 -66.0120 -32.9669 -32.9669 -32.9648 -32.9648 -32.9646 -32.9646 -32.9577 -32.9577 -32.6827 -32.6827 -32.6816 -32.6816 -32.6812 -32.6812 -32.6759 -32.6759 -32.6741 -32.6741 -32.6736 -32.6736 -32.6726 -32.6726 -32.6677 -32.6677 -14.2292 -14.2292 -13.7156 -13.7156 -13.7144 -13.7144 -13.7144 -13.7144 -7.9251 -7.9251 -7.9246 -7.9246 -7.8883 -7.8883 -7.6667 -7.6667 0.3490 0.3490 0.8803 0.8803 0.9299 0.9299 0.9310 0.9310 1.9329 1.9329 1.9410 1.9410 2.1592 2.1592 2.5361 2.5361 2.5363 2.5363 3.0962 3.0962 3.3136 3.3136 3.3229 3.3229 5.3384 5.3384 5.5653 5.5653 5.5731 5.5731 6.2467 6.2467 6.3395 6.3395 6.3465 6.3465 6.5886 6.5886 6.5928 6.5928 10.8051 10.8051 11.2890 11.2890 11.2968 11.2968 11.3858 11.3858 14.4645 14.4645 17.0202 17.0202 17.0235 17.0235 17.6042 17.6042 17.9254 17.9254 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 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 ( 5857 PWs) bands (ev): -66.0127 -66.0127 -66.0123 -66.0123 -66.0120 -66.0120 -66.0120 -66.0120 -32.9660 -32.9660 -32.9653 -32.9653 -32.9629 -32.9629 -32.9602 -32.9602 -32.6824 -32.6824 -32.6819 -32.6819 -32.6796 -32.6796 -32.6765 -32.6765 -32.6747 -32.6747 -32.6741 -32.6741 -32.6716 -32.6716 -32.6691 -32.6691 -14.0659 -14.0659 -13.8688 -13.8688 -13.7004 -13.7004 -13.6999 -13.6999 -7.9348 -7.9348 -7.9240 -7.9240 -7.8612 -7.8612 -7.7728 -7.7728 0.3256 0.3256 0.5434 0.5434 0.9694 0.9694 1.0563 1.0563 1.7202 1.7202 1.8635 1.8635 2.4464 2.4464 2.6087 2.6087 2.7392 2.7392 2.9025 2.9025 3.2308 3.2308 3.3137 3.3137 5.6934 5.6934 5.8690 5.8690 5.9238 5.9238 6.1332 6.1332 6.2340 6.2340 6.3335 6.3335 6.4244 6.4244 6.5179 6.5179 10.8469 10.8469 11.0887 11.0887 11.2903 11.2903 11.3326 11.3326 15.2115 15.2115 16.1812 16.1812 16.9871 16.9871 17.2485 17.2485 18.0322 18.0322 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 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 ( 5862 PWs) bands (ev): -66.0125 -66.0125 -66.0122 -66.0122 -66.0122 -66.0122 -66.0121 -66.0121 -32.9652 -32.9652 -32.9642 -32.9642 -32.9637 -32.9637 -32.9619 -32.9619 -32.6825 -32.6825 -32.6817 -32.6817 -32.6813 -32.6813 -32.6793 -32.6793 -32.6728 -32.6728 -32.6719 -32.6719 -32.6714 -32.6714 -32.6695 -32.6695 -13.9427 -13.9427 -13.8025 -13.8025 -13.8020 -13.8020 -13.7374 -13.7374 -7.9396 -7.9396 -7.9225 -7.9225 -7.9018 -7.9018 -7.8555 -7.8555 0.4257 0.4257 0.7111 0.7111 0.7384 0.7384 1.0108 1.0108 1.6834 1.6834 2.0253 2.0253 2.0879 2.0879 2.5055 2.5055 2.9199 2.9199 3.0291 3.0291 3.2608 3.2608 3.2934 3.2934 5.8710 5.8710 6.0482 6.0482 6.0686 6.0686 6.1790 6.1790 6.2351 6.2351 6.2874 6.2874 6.3088 6.3088 6.3413 6.3413 10.9955 10.9955 11.1852 11.1852 11.2265 11.2265 11.3055 11.3055 15.6526 15.6526 16.2913 16.2913 16.4284 16.4284 16.7826 16.7826 18.1001 18.1001 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 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 ( 5860 PWs) bands (ev): -66.0124 -66.0124 -66.0122 -66.0122 -66.0122 -66.0122 -66.0122 -66.0122 -32.9649 -32.9649 -32.9640 -32.9640 -32.9638 -32.9638 -32.9630 -32.9630 -32.6831 -32.6831 -32.6829 -32.6829 -32.6827 -32.6827 -32.6818 -32.6818 -32.6707 -32.6707 -32.6703 -32.6703 -32.6701 -32.6701 -32.6691 -32.6691 -13.8645 -13.8645 -13.7858 -13.7858 -13.7853 -13.7853 -13.7853 -13.7853 -7.9600 -7.9600 -7.9600 -7.9600 -7.9442 -7.9442 -7.9245 -7.9245 0.6582 0.6582 1.0141 1.0141 1.0675 1.0675 1.0689 1.0689 1.5276 1.5276 1.5325 1.5325 1.6390 1.6390 2.0549 2.0549 3.2456 3.2456 3.2514 3.2514 3.3882 3.3882 3.3957 3.3957 5.9456 5.9456 6.0879 6.0879 6.1190 6.1190 6.1236 6.1236 6.1842 6.1842 6.1901 6.1901 6.2717 6.2717 6.2827 6.2827 11.2014 11.2014 11.3365 11.3365 11.3423 11.3423 11.3725 11.3725 15.8769 15.8769 16.2647 16.2647 16.2689 16.2689 16.4344 16.4344 17.9447 17.9447 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 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 ( 5882 PWs) bands (ev): -66.0128 -66.0128 -66.0123 -66.0123 -66.0119 -66.0119 -66.0119 -66.0119 -32.9665 -32.9665 -32.9656 -32.9656 -32.9626 -32.9626 -32.9595 -32.9595 -32.6819 -32.6819 -32.6816 -32.6816 -32.6786 -32.6786 -32.6763 -32.6763 -32.6755 -32.6755 -32.6745 -32.6745 -32.6720 -32.6720 -32.6694 -32.6694 -14.1148 -14.1148 -13.8972 -13.8972 -13.6896 -13.6896 -13.6642 -13.6642 -7.9272 -7.9272 -7.9193 -7.9193 -7.8362 -7.8362 -7.7315 -7.7315 0.3461 0.3461 0.4565 0.4565 0.9262 0.9262 1.0049 1.0049 2.0923 2.0923 2.1370 2.1370 2.1753 2.1753 2.5263 2.5263 2.5839 2.5839 2.9576 2.9576 3.2198 3.2198 3.3011 3.3011 5.6267 5.6267 5.7898 5.7898 5.8498 5.8498 6.1438 6.1438 6.1961 6.1961 6.2981 6.2981 6.5031 6.5031 6.6027 6.6027 10.8368 10.8368 10.9918 10.9918 11.3035 11.3035 11.3261 11.3261 15.0773 15.0773 16.1331 16.1331 17.2231 17.2231 17.4436 17.4436 18.2493 18.2494 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 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 7.9374 ev ! total energy = -766.46581320 Ry Harris-Foulkes estimate = -766.46581320 Ry estimated scf accuracy < 2.1E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -412.48890657 Ry hartree contribution = 239.00321735 Ry xc contribution = -130.49446632 Ry ewald contribution = -462.48565765 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file MgO2.save init_run : 0.94s CPU 1.06s WALL ( 1 calls) electrons : 45.86s CPU 46.51s WALL ( 1 calls) Called by init_run: wfcinit : 0.75s CPU 0.79s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 40.88s CPU 41.44s WALL ( 13 calls) sum_band : 4.62s CPU 4.69s WALL ( 13 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.07s CPU 0.06s WALL ( 14 calls) newd : 0.21s CPU 0.20s WALL ( 14 calls) mix_rho : 0.05s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.08s WALL ( 297 calls) cegterg : 40.26s CPU 40.77s WALL ( 143 calls) Called by sum_band: sum_band:bec : 0.18s CPU 0.19s WALL ( 143 calls) addusdens : 0.16s CPU 0.16s WALL ( 13 calls) Called by *egterg: h_psi : 21.42s CPU 21.77s WALL ( 701 calls) s_psi : 1.24s CPU 1.19s WALL ( 701 calls) g_psi : 0.06s CPU 0.06s WALL ( 547 calls) cdiaghg : 12.97s CPU 13.07s WALL ( 690 calls) cegterg:over : 1.98s CPU 1.90s WALL ( 547 calls) cegterg:upda : 1.44s CPU 1.55s WALL ( 547 calls) cegterg:last : 0.46s CPU 0.51s WALL ( 143 calls) cdiaghg:chol : 0.72s CPU 0.79s WALL ( 690 calls) cdiaghg:inve : 0.54s CPU 0.59s WALL ( 690 calls) cdiaghg:para : 1.02s CPU 1.06s WALL ( 1380 calls) Called by h_psi: h_psi:vloc : 18.67s CPU 18.99s WALL ( 701 calls) h_psi:vnl : 2.65s CPU 2.69s WALL ( 701 calls) add_vuspsi : 1.10s CPU 1.23s WALL ( 701 calls) General routines calbec : 2.09s CPU 1.98s WALL ( 844 calls) fft : 0.13s CPU 0.13s WALL ( 418 calls) ffts : 0.02s CPU 0.03s WALL ( 108 calls) fftw : 20.70s CPU 21.05s WALL ( 198808 calls) interpolate : 0.06s CPU 0.06s WALL ( 108 calls) Parallel routines fft_scatter : 6.74s CPU 7.19s WALL ( 199334 calls) PWSCF : 48.70s CPU 50.20s WALL This run was terminated on: 20: 8:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=