Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:20:43 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 Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 153 66 18 8599 2446 364 Max 154 67 19 8604 2466 369 Sum 5521 2393 673 309619 88423 13205 bravais-lattice index = 14 lattice parameter (alat) = 11.2987 a.u. unit-cell volume = 1442.3882 (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 = 59.0000 Ry charge density cutoff = 545.0000 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)= 11.298672 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Pd 18.00 106.42000 Pd( 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 = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 309619 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 88423 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.28 Mb ( 626, 134) NL pseudopotentials 1.18 Mb ( 313, 248) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.07 Mb ( 8601) G-vector shells 0.01 Mb ( 1267) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.12 Mb ( 626, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.01 Mb ( 248, 2, 134) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 111.99665, renormalised to 112.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 57.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.64E-04, avg # of iterations = 1.1 total cpu time spent up to now is 16.1 secs total energy = -1201.31728949 Ry Harris-Foulkes estimate = -1202.06580411 Ry estimated scf accuracy < 0.94599940 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-04, avg # of iterations = 3.1 total cpu time spent up to now is 24.8 secs total energy = -1200.82848298 Ry Harris-Foulkes estimate = -1202.89484004 Ry estimated scf accuracy < 6.51797166 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-04, avg # of iterations = 2.8 total cpu time spent up to now is 32.6 secs total energy = -1201.84783591 Ry Harris-Foulkes estimate = -1201.86036890 Ry estimated scf accuracy < 0.03764913 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-05, avg # of iterations = 2.5 total cpu time spent up to now is 39.6 secs total energy = -1201.85496148 Ry Harris-Foulkes estimate = -1201.85504315 Ry estimated scf accuracy < 0.00040077 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-07, avg # of iterations = 3.8 total cpu time spent up to now is 47.6 secs total energy = -1201.85505987 Ry Harris-Foulkes estimate = -1201.85507176 Ry estimated scf accuracy < 0.00002651 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-08, avg # of iterations = 2.0 total cpu time spent up to now is 53.7 secs total energy = -1201.85506461 Ry Harris-Foulkes estimate = -1201.85506497 Ry estimated scf accuracy < 0.00000086 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-10, avg # of iterations = 3.0 total cpu time spent up to now is 61.1 secs total energy = -1201.85506487 Ry Harris-Foulkes estimate = -1201.85506487 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-11, avg # of iterations = 2.8 total cpu time spent up to now is 67.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11067 PWs) bands (ev): -73.7751 -73.7751 -73.7750 -73.7750 -73.7750 -73.7750 -73.7750 -73.7750 -42.5859 -42.5859 -42.5856 -42.5856 -42.5856 -42.5856 -42.5846 -42.5846 -38.1482 -38.1482 -38.1482 -38.1482 -38.1468 -38.1468 -38.1468 -38.1468 -38.0743 -38.0743 -38.0733 -38.0733 -38.0727 -38.0727 -38.0727 -38.0727 -2.2031 -2.2031 -0.2870 -0.2870 -0.2870 -0.2870 -0.2840 -0.2840 1.7904 1.7904 1.8139 1.8139 1.8139 1.8139 3.1709 3.1709 5.6813 5.6813 5.6813 5.6813 5.7213 5.7213 6.5063 6.5063 6.5063 6.5063 6.6240 6.6240 6.7769 6.7769 6.7769 6.7769 7.5032 7.5032 7.5729 7.5729 7.6063 7.6063 7.6063 7.6063 7.7175 7.7175 7.7175 7.7175 8.0729 8.0729 8.1036 8.1036 8.1036 8.1036 8.2248 8.2248 8.2248 8.2248 8.3039 8.3039 8.3625 8.3625 8.3625 8.3625 8.4021 8.4021 8.4021 8.4021 8.5063 8.5063 9.1095 9.1095 9.1615 9.1615 9.1615 9.1615 9.4855 9.4855 10.7943 10.7943 10.9820 10.9820 10.9820 10.9820 11.6631 11.6631 11.6631 11.6631 11.7181 11.7181 13.4820 13.4820 14.9031 14.9031 14.9031 14.9031 14.9949 14.9949 16.2418 16.2418 16.2418 16.2418 16.3068 16.3071 16.5780 16.5780 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 0.3080 0.3080 0.3080 0.3080 0.0078 0.0078 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 0.2500 ( 11048 PWs) bands (ev): -73.7751 -73.7751 -73.7751 -73.7751 -73.7750 -73.7750 -73.7750 -73.7750 -42.5858 -42.5858 -42.5856 -42.5856 -42.5855 -42.5855 -42.5848 -42.5848 -38.1480 -38.1480 -38.1480 -38.1480 -38.1469 -38.1469 -38.1469 -38.1469 -38.0741 -38.0741 -38.0733 -38.0733 -38.0729 -38.0729 -38.0728 -38.0728 -1.9850 -1.9850 -0.6517 -0.6517 -0.2077 -0.2077 -0.2005 -0.2005 1.7929 1.7929 1.8223 1.8223 1.8445 1.8445 2.7182 2.7182 5.7884 5.7884 5.8125 5.8125 5.9220 5.9220 6.4592 6.4592 6.4999 6.4999 6.6861 6.6861 6.7139 6.7139 6.8143 6.8143 6.8464 6.8464 7.1139 7.1139 7.2417 7.2417 7.3758 7.3758 7.5278 7.5278 7.8229 7.8229 7.9454 7.9454 8.0348 8.0348 8.1423 8.1423 8.1889 8.1889 8.2659 8.2659 8.3426 8.3426 8.5221 8.5221 8.5793 8.5793 8.7712 8.7712 8.8084 8.8084 8.9803 8.9803 9.0369 9.0369 9.2380 9.2380 9.6914 9.6914 10.1153 10.1153 10.5604 10.5604 10.7156 10.7156 11.6685 11.6685 11.9499 11.9499 12.0263 12.0263 12.0720 12.0720 13.5391 13.5391 14.4531 14.4531 14.8006 14.8006 15.0948 15.0948 15.3680 15.3680 15.5893 15.5893 16.1182 16.1182 16.2741 16.2742 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 0.2297 0.2297 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 0.0000-0.5000 ( 11052 PWs) bands (ev): -73.7751 -73.7751 -73.7751 -73.7751 -73.7750 -73.7750 -73.7750 -73.7750 -42.5857 -42.5857 -42.5857 -42.5857 -42.5852 -42.5852 -42.5852 -42.5852 -38.1479 -38.1479 -38.1479 -38.1479 -38.1471 -38.1471 -38.1471 -38.1471 -38.0736 -38.0736 -38.0736 -38.0736 -38.0729 -38.0729 -38.0729 -38.0729 -1.3893 -1.3893 -1.3893 -1.3893 -0.1136 -0.1136 -0.1136 -0.1136 1.8238 1.8238 1.8238 1.8238 2.0930 2.0930 2.0930 2.0930 5.7882 5.7882 5.7882 5.7882 6.0915 6.0915 6.0915 6.0915 6.4835 6.4835 6.4835 6.4835 6.7687 6.7687 6.7687 6.7687 6.9471 6.9471 6.9471 6.9471 7.4972 7.4972 7.4972 7.4972 7.5990 7.5990 7.5990 7.5990 7.7196 7.7196 7.7196 7.7196 8.1546 8.1546 8.1546 8.1546 8.3326 8.3326 8.3326 8.3326 8.5265 8.5265 8.5265 8.5265 8.8045 8.8045 8.8045 8.8045 9.5383 9.5383 9.5383 9.5383 9.7730 9.7730 9.7730 9.7730 10.6627 10.6627 10.6627 10.6627 10.8653 10.8653 10.8653 10.8653 12.7131 12.7131 12.7131 12.7131 12.9705 12.9705 12.9705 12.9705 14.1212 14.1212 14.1212 14.1212 15.3002 15.3002 15.3002 15.3002 15.4429 15.4429 15.4429 15.4429 16.1075 16.1075 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 0.2500 0.2500 ( 11064 PWs) bands (ev): -73.7751 -73.7751 -73.7750 -73.7750 -73.7750 -73.7750 -73.7750 -73.7750 -42.5857 -42.5857 -42.5856 -42.5856 -42.5855 -42.5855 -42.5849 -42.5849 -38.1480 -38.1480 -38.1478 -38.1478 -38.1471 -38.1471 -38.1469 -38.1469 -38.0739 -38.0739 -38.0733 -38.0733 -38.0730 -38.0730 -38.0728 -38.0728 -1.7720 -1.7720 -0.5173 -0.5173 -0.5118 -0.5118 -0.1694 -0.1694 1.6952 1.6952 1.7362 1.7362 1.9108 1.9108 2.3767 2.3767 5.7841 5.7841 5.8970 5.8970 6.0701 6.0701 6.3560 6.3560 6.4247 6.4247 6.4806 6.4806 6.6031 6.6031 6.6925 6.6925 6.9833 6.9833 7.1013 7.1013 7.3970 7.3970 7.4731 7.4731 7.5629 7.5629 7.6020 7.6020 7.7959 7.7959 8.0548 8.0548 8.1221 8.1221 8.1869 8.1869 8.3076 8.3076 8.3856 8.3856 8.4454 8.4454 8.5315 8.5315 8.7505 8.7505 8.7861 8.7861 9.2845 9.2845 9.3381 9.3381 9.8355 9.8355 10.1398 10.1398 10.2118 10.2118 10.4392 10.4392 10.8962 10.8962 11.5323 11.5323 12.1670 12.1670 12.4222 12.4222 12.6663 12.6663 13.8157 13.8157 13.8717 13.8717 14.1862 14.1862 14.7446 14.7446 15.0468 15.0468 15.4787 15.4787 15.8117 15.8117 16.0441 16.0441 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 0.9998 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 0.0000 0.0000 k = 0.0000 0.2500-0.5000 ( 11000 PWs) bands (ev): -73.7751 -73.7751 -73.7751 -73.7751 -73.7750 -73.7750 -73.7750 -73.7750 -42.5856 -42.5856 -42.5856 -42.5856 -42.5852 -42.5852 -42.5852 -42.5852 -38.1478 -38.1478 -38.1478 -38.1478 -38.1471 -38.1471 -38.1471 -38.1471 -38.0736 -38.0736 -38.0736 -38.0736 -38.0729 -38.0729 -38.0729 -38.0729 -1.1965 -1.1965 -1.1965 -1.1965 -0.2513 -0.2513 -0.2513 -0.2513 1.7910 1.7910 1.7910 1.7910 1.8609 1.8609 1.8609 1.8609 6.0212 6.0212 6.0212 6.0212 6.0640 6.0640 6.0640 6.0640 6.2044 6.2044 6.2044 6.2044 6.5294 6.5294 6.5294 6.5294 7.3061 7.3061 7.3061 7.3061 7.4427 7.4427 7.4427 7.4427 7.6245 7.6245 7.6245 7.6245 7.7965 7.7965 7.7965 7.7965 8.1448 8.1448 8.1448 8.1448 8.3162 8.3162 8.3162 8.3162 8.6874 8.6874 8.6874 8.6874 8.7697 8.7697 8.7697 8.7697 9.5218 9.5218 9.5218 9.5218 10.0581 10.0581 10.0581 10.0581 10.8354 10.8354 10.8354 10.8354 11.2539 11.2539 11.2539 11.2539 12.7389 12.7389 12.7389 12.7389 12.8705 12.8705 12.8705 12.8705 13.9940 13.9940 13.9940 13.9940 14.3220 14.3220 14.3220 14.3220 15.6127 15.6127 15.6127 15.6127 16.4078 16.4078 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 = 0.0000-0.5000-0.5000 ( 11016 PWs) bands (ev): -73.7750 -73.7750 -73.7750 -73.7750 -73.7750 -73.7750 -73.7750 -73.7750 -42.5854 -42.5854 -42.5854 -42.5854 -42.5854 -42.5854 -42.5854 -42.5854 -38.1478 -38.1478 -38.1478 -38.1478 -38.1472 -38.1472 -38.1472 -38.1472 -38.0735 -38.0735 -38.0735 -38.0735 -38.0730 -38.0730 -38.0730 -38.0730 -0.7097 -0.7097 -0.7097 -0.7097 -0.7082 -0.7082 -0.7082 -0.7082 1.7259 1.7259 1.7259 1.7259 1.7317 1.7317 1.7317 1.7317 5.9072 5.9072 5.9072 5.9072 5.9198 5.9198 5.9198 5.9198 6.3087 6.3087 6.3087 6.3087 6.3484 6.3484 6.3484 6.3484 7.4248 7.4248 7.4248 7.4248 7.4970 7.4970 7.4970 7.4970 7.8666 7.8666 7.8666 7.8666 7.9556 7.9556 7.9556 7.9556 8.1515 8.1515 8.1515 8.1515 8.1823 8.1823 8.1823 8.1823 8.9273 8.9273 8.9273 8.9273 8.9348 8.9348 8.9348 8.9348 9.7169 9.7169 9.7169 9.7169 9.7209 9.7209 9.7209 9.7209 11.1219 11.1219 11.1219 11.1219 11.1583 11.1583 11.1583 11.1583 13.2914 13.2914 13.2914 13.2914 13.3359 13.3359 13.3359 13.3359 13.6074 13.6074 13.6074 13.6074 13.6192 13.6192 13.6192 13.6192 15.7257 15.7257 15.7269 15.7277 15.7322 15.7322 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 = 0.2500 0.2500 0.2500 ( 11053 PWs) bands (ev): -73.7751 -73.7751 -73.7750 -73.7750 -73.7750 -73.7750 -73.7750 -73.7750 -42.5857 -42.5857 -42.5855 -42.5855 -42.5855 -42.5855 -42.5850 -42.5850 -38.1480 -38.1480 -38.1478 -38.1478 -38.1473 -38.1473 -38.1469 -38.1469 -38.0739 -38.0739 -38.0733 -38.0733 -38.0730 -38.0730 -38.0729 -38.0729 -1.5651 -1.5651 -0.4256 -0.4256 -0.3988 -0.3988 -0.3980 -0.3980 1.5694 1.5694 1.5730 1.5730 1.9009 1.9009 2.0695 2.0695 5.8177 5.8177 5.9044 5.9044 5.9198 5.9198 6.2891 6.2891 6.3282 6.3282 6.5288 6.5288 6.6109 6.6109 6.6234 6.6234 6.9471 6.9471 7.1349 7.1349 7.1451 7.1451 7.5748 7.5748 7.7271 7.7271 7.7639 7.7639 7.9967 7.9967 8.0801 8.0801 8.1803 8.1803 8.2524 8.2524 8.3016 8.3016 8.4090 8.4090 8.6638 8.6638 8.7572 8.7572 8.7949 8.7949 9.1243 9.1243 9.4798 9.4798 9.5092 9.5092 9.8863 9.8863 9.9369 9.9369 9.9378 9.9378 10.6409 10.6409 11.1009 11.1009 11.1162 11.1162 12.2626 12.2626 13.1176 13.1176 13.1340 13.1340 13.6081 13.6081 13.8842 13.8842 13.8906 13.8906 14.7403 14.7403 14.7726 14.7726 14.7831 14.7831 15.5248 15.5248 16.1568 16.1569 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 = 0.2500 0.2500-0.5000 ( 11022 PWs) bands (ev): -73.7751 -73.7751 -73.7751 -73.7751 -73.7750 -73.7750 -73.7750 -73.7750 -42.5856 -42.5856 -42.5855 -42.5855 -42.5853 -42.5853 -42.5853 -42.5853 -38.1479 -38.1479 -38.1477 -38.1477 -38.1475 -38.1475 -38.1468 -38.1468 -38.0738 -38.0738 -38.0733 -38.0733 -38.0731 -38.0731 -38.0729 -38.0729 -1.0162 -1.0162 -1.0155 -1.0155 -0.2822 -0.2822 -0.2796 -0.2796 1.4785 1.4785 1.4831 1.4831 1.7850 1.7850 1.7953 1.7953 5.7391 5.7391 5.7468 5.7468 6.1020 6.1020 6.1268 6.1268 6.2260 6.2260 6.2714 6.2714 6.5212 6.5212 6.5473 6.5473 7.2571 7.2571 7.3072 7.3072 7.6367 7.6367 7.6448 7.6448 7.7260 7.7260 7.7908 7.7908 7.9326 7.9326 8.0050 8.0050 8.1896 8.1896 8.1897 8.1897 8.3255 8.3255 8.3486 8.3486 8.8880 8.8880 8.9201 8.9201 9.0274 9.0274 9.0524 9.0524 9.5010 9.5010 9.5055 9.5055 10.1650 10.1650 10.1705 10.1705 10.4622 10.4622 10.4723 10.4723 11.1610 11.1610 11.1693 11.1693 12.5976 12.5976 12.6071 12.6071 13.3860 13.3860 13.4257 13.4257 13.6433 13.6433 13.6573 13.6573 14.4253 14.4253 14.4291 14.4291 15.4885 15.4885 15.5397 15.5397 15.9016 15.9016 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 = 0.2500-0.5000-0.5000 ( 11076 PWs) bands (ev): -73.7751 -73.7751 -73.7751 -73.7751 -73.7751 -73.7751 -73.7751 -73.7751 -42.5855 -42.5855 -42.5854 -42.5854 -42.5854 -42.5854 -42.5854 -42.5854 -38.1478 -38.1478 -38.1478 -38.1478 -38.1476 -38.1476 -38.1467 -38.1467 -38.0739 -38.0739 -38.0732 -38.0732 -38.0730 -38.0730 -38.0730 -38.0730 -0.5857 -0.5857 -0.5826 -0.5826 -0.5824 -0.5824 -0.5822 -0.5822 1.4588 1.4588 1.4594 1.4594 1.4615 1.4615 1.4648 1.4648 5.7972 5.7972 5.8002 5.8002 5.8048 5.8048 5.8339 5.8339 6.3325 6.3325 6.3951 6.3951 6.4025 6.4025 6.4051 6.4051 7.5565 7.5565 7.6308 7.6308 7.6557 7.6557 7.6699 7.6699 7.9311 7.9311 7.9650 7.9650 8.0021 8.0021 8.0214 8.0214 8.2678 8.2678 8.2800 8.2800 8.3170 8.3170 8.3233 8.3233 8.9940 8.9940 9.0228 9.0228 9.0505 9.0505 9.0620 9.0620 9.8131 9.8131 9.8205 9.8205 9.8246 9.8246 9.8795 9.8795 11.0716 11.0716 11.1082 11.1082 11.1145 11.1145 11.1327 11.1327 12.5034 12.5034 12.5168 12.5168 12.5366 12.5366 12.5395 12.5395 14.0419 14.0419 14.0511 14.0511 14.0607 14.0607 14.0803 14.0803 15.7211 15.7216 15.7273 15.7293 15.7485 15.7521 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 =-0.5000-0.5000-0.5000 ( 11152 PWs) bands (ev): -73.7751 -73.7751 -73.7751 -73.7751 -73.7751 -73.7751 -73.7751 -73.7751 -42.5855 -42.5855 -42.5854 -42.5854 -42.5854 -42.5854 -42.5854 -42.5854 -38.1478 -38.1478 -38.1478 -38.1478 -38.1478 -38.1478 -38.1465 -38.1465 -38.0741 -38.0741 -38.0730 -38.0730 -38.0730 -38.0730 -38.0730 -38.0730 -0.4289 -0.4289 -0.4239 -0.4239 -0.4239 -0.4239 -0.4239 -0.4239 1.1712 1.1712 1.1712 1.1712 1.1712 1.1712 1.1757 1.1757 5.7132 5.7132 5.7132 5.7132 5.7132 5.7132 5.7460 5.7460 6.3734 6.3734 6.4450 6.4450 6.4450 6.4450 6.4450 6.4450 7.8779 7.8779 7.8779 7.8779 7.8779 7.8779 8.0024 8.0024 8.0562 8.0562 8.1588 8.1588 8.1588 8.1588 8.1588 8.1588 8.4176 8.4176 8.4438 8.4438 8.4438 8.4438 8.4438 8.4438 8.4467 8.4467 8.5156 8.5156 8.5156 8.5156 8.5156 8.5156 10.7810 10.7810 10.7810 10.7810 10.7810 10.7810 10.9998 10.9998 11.1572 11.1572 11.2380 11.2380 11.2380 11.2380 11.2380 11.2380 11.4646 11.4646 11.4646 11.4646 11.4646 11.4646 11.5343 11.5343 13.9528 13.9528 13.9528 13.9528 13.9528 13.9528 13.9614 13.9614 15.6423 15.6425 15.6468 15.6468 15.6468 15.6468 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 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 k = 0.0000-0.5000 0.2500 ( 11000 PWs) bands (ev): -73.7751 -73.7751 -73.7751 -73.7751 -73.7750 -73.7750 -73.7750 -73.7750 -42.5856 -42.5856 -42.5856 -42.5856 -42.5852 -42.5852 -42.5852 -42.5852 -38.1480 -38.1480 -38.1475 -38.1475 -38.1474 -38.1474 -38.1470 -38.1470 -38.0737 -38.0737 -38.0733 -38.0733 -38.0732 -38.0732 -38.0728 -38.0728 -1.1978 -1.1978 -1.1972 -1.1972 -0.2471 -0.2471 -0.2445 -0.2445 1.6406 1.6406 1.6478 1.6478 2.0136 2.0136 2.0292 2.0292 5.6973 5.6973 5.6978 5.6978 6.0803 6.0803 6.0834 6.0834 6.4464 6.4464 6.4712 6.4712 6.6374 6.6374 6.6429 6.6429 7.2374 7.2374 7.2493 7.2493 7.4768 7.4768 7.5298 7.5298 7.5842 7.5842 7.6647 7.6647 7.7722 7.7722 7.8049 7.8049 8.0557 8.0557 8.1216 8.1216 8.3053 8.3053 8.3649 8.3649 8.5744 8.5744 8.6913 8.6913 8.8317 8.8317 8.8435 8.8435 9.6814 9.6814 9.7194 9.7194 9.9219 9.9219 9.9259 9.9259 10.5625 10.5625 10.5774 10.5774 11.2082 11.2082 11.2167 11.2167 12.6942 12.6942 12.7012 12.7012 13.2554 13.2554 13.2697 13.2697 13.9446 13.9446 14.0066 14.0066 14.6622 14.6622 14.7145 14.7145 15.4346 15.4347 15.5090 15.5092 15.7083 15.7092 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 the Fermi energy is 11.6521 ev ! total energy = -1201.85506487 Ry Harris-Foulkes estimate = -1201.85506487 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -603.48155651 Ry hartree contribution = 351.73550043 Ry xc contribution = -215.63361795 Ry ewald contribution = -734.47524917 Ry smearing contrib. (-TS) = -0.00014167 Ry convergence has been achieved in 8 iterations Writing output data file As2Pd.save init_run : 2.39s CPU 2.58s WALL ( 1 calls) electrons : 61.85s CPU 63.73s WALL ( 1 calls) Called by init_run: wfcinit : 1.89s CPU 1.95s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 51.78s CPU 52.33s WALL ( 9 calls) sum_band : 8.72s CPU 9.37s WALL ( 9 calls) v_of_rho : 0.16s CPU 0.15s WALL ( 9 calls) v_h : 0.02s CPU 0.01s WALL ( 9 calls) v_xc : 0.14s CPU 0.14s WALL ( 9 calls) newd : 1.12s CPU 1.88s WALL ( 9 calls) mix_rho : 0.09s CPU 0.08s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.15s WALL ( 209 calls) cegterg : 49.95s CPU 50.45s WALL ( 99 calls) Called by sum_band: sum_band:bec : 0.63s CPU 0.62s WALL ( 99 calls) addusdens : 1.00s CPU 1.61s WALL ( 9 calls) Called by *egterg: h_psi : 32.22s CPU 32.58s WALL ( 370 calls) s_psi : 2.85s CPU 2.83s WALL ( 370 calls) g_psi : 0.08s CPU 0.08s WALL ( 260 calls) cdiaghg : 8.96s CPU 9.06s WALL ( 348 calls) cegterg:over : 2.60s CPU 2.64s WALL ( 260 calls) cegterg:upda : 1.93s CPU 1.98s WALL ( 260 calls) cegterg:last : 0.88s CPU 0.88s WALL ( 99 calls) cdiaghg:chol : 0.57s CPU 0.57s WALL ( 348 calls) cdiaghg:inve : 0.44s CPU 0.43s WALL ( 348 calls) cdiaghg:para : 0.77s CPU 0.77s WALL ( 696 calls) Called by h_psi: h_psi:vloc : 26.74s CPU 27.07s WALL ( 370 calls) h_psi:vnl : 5.32s CPU 5.37s WALL ( 370 calls) add_vuspsi : 2.68s CPU 2.72s WALL ( 370 calls) General routines calbec : 3.62s CPU 3.64s WALL ( 469 calls) fft : 0.26s CPU 0.30s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 28.47s CPU 29.08s WALL ( 165892 calls) interpolate : 0.11s CPU 0.11s WALL ( 72 calls) Parallel routines fft_scatter : 9.47s CPU 9.68s WALL ( 166237 calls) PWSCF : 1m 8.04s CPU 1m11.57s WALL This run was terminated on: 19:21:54 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=