Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:54:33 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 90 38 10 5438 1539 224 Max 91 39 11 5442 1557 233 Sum 6485 2801 777 391727 111539 16519 bravais-lattice index = 14 lattice parameter (alat) = 12.2152 a.u. unit-cell volume = 1822.6385 (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)= 12.215189 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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 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 Sb 5.00 121.76000 Sb( 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: 391727 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 111539 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.80 Mb ( 392, 134) NL pseudopotentials 1.22 Mb ( 196, 408) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.04 Mb ( 5442) G-vector shells 0.01 Mb ( 1194) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.21 Mb ( 392, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.67 Mb ( 408, 2, 134) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 111.99379, renormalised to 112.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 57.5 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 12.8 secs total energy = -1196.34819324 Ry Harris-Foulkes estimate = -1197.91595883 Ry estimated scf accuracy < 1.87375703 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-03, avg # of iterations = 3.9 total cpu time spent up to now is 22.8 secs total energy = -1194.76338720 Ry Harris-Foulkes estimate = -1200.01575440 Ry estimated scf accuracy < 18.20834509 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-03, avg # of iterations = 2.9 total cpu time spent up to now is 31.5 secs total energy = -1197.49605405 Ry Harris-Foulkes estimate = -1197.54515642 Ry estimated scf accuracy < 0.13389688 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 2.0 total cpu time spent up to now is 38.7 secs total energy = -1197.52122194 Ry Harris-Foulkes estimate = -1197.52141710 Ry estimated scf accuracy < 0.00044207 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-07, avg # of iterations = 5.6 total cpu time spent up to now is 51.0 secs total energy = -1197.52160542 Ry Harris-Foulkes estimate = -1197.52162151 Ry estimated scf accuracy < 0.00003777 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-08, avg # of iterations = 2.3 total cpu time spent up to now is 57.9 secs total energy = -1197.52160769 Ry Harris-Foulkes estimate = -1197.52160875 Ry estimated scf accuracy < 0.00000399 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 64.7 secs total energy = -1197.52160817 Ry Harris-Foulkes estimate = -1197.52160822 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 3.1 total cpu time spent up to now is 73.4 secs total energy = -1197.52160822 Ry Harris-Foulkes estimate = -1197.52160825 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-11, avg # of iterations = 2.0 total cpu time spent up to now is 80.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13949 PWs) bands (ev): -74.5253 -74.5253 -74.5252 -74.5252 -74.5252 -74.5252 -74.5252 -74.5252 -43.3466 -43.3466 -43.3464 -43.3464 -43.3464 -43.3464 -43.3456 -43.3456 -38.9100 -38.9100 -38.9100 -38.9100 -38.9091 -38.9091 -38.9091 -38.9091 -38.8437 -38.8437 -38.8431 -38.8431 -38.8425 -38.8425 -38.8425 -38.8425 -1.6240 -1.6240 0.5836 0.5836 0.5836 0.5836 0.5919 0.5919 1.8230 1.8230 1.8348 1.8348 1.8348 1.8348 3.4896 3.4896 5.1554 5.1554 5.1554 5.1554 5.1649 5.1649 5.8765 5.8765 5.8765 5.8765 5.9036 5.9036 6.1801 6.1801 6.1801 6.1801 6.6004 6.6004 6.8481 6.8481 6.8675 6.8675 6.8675 6.8675 6.9760 6.9760 6.9760 6.9760 7.1601 7.1601 7.1874 7.1874 7.1874 7.1874 7.2923 7.2923 7.2923 7.2923 7.3891 7.3891 7.4041 7.4041 7.4041 7.4041 7.5474 7.5474 7.5890 7.5890 7.5890 7.5890 8.3181 8.3181 8.4127 8.4127 8.4127 8.4127 9.3660 9.3660 10.1486 10.1486 10.1486 10.1486 10.1863 10.1863 10.2268 10.2268 10.4658 10.4658 10.4658 10.4658 11.6163 11.6163 13.2975 13.2975 13.2975 13.2975 13.3481 13.3481 14.6457 14.6457 14.8683 14.8683 14.8683 14.8683 15.3588 15.3588 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 0.0000 0.0000 0.0000 0.0000 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 ( 13914 PWs) bands (ev): -74.5253 -74.5253 -74.5252 -74.5252 -74.5252 -74.5252 -74.5252 -74.5252 -43.3465 -43.3465 -43.3464 -43.3464 -43.3463 -43.3463 -43.3458 -43.3458 -38.9099 -38.9099 -38.9099 -38.9099 -38.9092 -38.9092 -38.9092 -38.9092 -38.8435 -38.8435 -38.8431 -38.8431 -38.8426 -38.8426 -38.8426 -38.8426 -1.4113 -1.4113 0.0442 0.0442 0.6667 0.6667 0.6801 0.6801 1.8918 1.8918 1.9096 1.9096 1.9670 1.9670 2.9688 2.9688 5.1960 5.1960 5.2904 5.2904 5.4039 5.4039 5.7926 5.7926 5.9393 5.9393 5.9851 5.9851 6.0799 6.0799 6.1820 6.1820 6.2404 6.2404 6.3794 6.3794 6.4824 6.4824 6.6538 6.6538 6.8544 6.8544 7.0323 7.0323 7.1316 7.1316 7.1596 7.1596 7.2099 7.2099 7.2818 7.2818 7.3497 7.3497 7.4017 7.4017 7.6162 7.6162 7.6566 7.6566 7.7992 7.7992 7.8521 7.8521 8.0480 8.0480 8.3610 8.3610 8.6712 8.6712 8.9132 8.9132 9.2925 9.2925 9.7643 9.7643 9.9027 9.9027 10.5208 10.5208 10.6217 10.6217 10.7052 10.7052 11.0009 11.0009 11.7138 11.7138 13.1496 13.1496 13.5329 13.5329 13.7683 13.7683 13.7984 13.7984 14.1740 14.1740 14.5900 14.5900 14.9679 14.9679 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 0.7739 0.7739 0.0073 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13918 PWs) bands (ev): -74.5253 -74.5253 -74.5253 -74.5253 -74.5252 -74.5252 -74.5252 -74.5252 -43.3464 -43.3464 -43.3464 -43.3464 -43.3460 -43.3460 -43.3460 -43.3460 -38.9098 -38.9098 -38.9098 -38.9098 -38.9093 -38.9093 -38.9093 -38.9093 -38.8432 -38.8432 -38.8432 -38.8432 -38.8427 -38.8427 -38.8427 -38.8427 -0.8058 -0.8058 -0.8058 -0.8058 0.7709 0.7709 0.7709 0.7709 1.9968 1.9968 1.9968 1.9968 2.2561 2.2561 2.2561 2.2561 5.1876 5.1876 5.1876 5.1876 5.6074 5.6074 5.6074 5.6074 5.7779 5.7779 5.7779 5.7779 6.1537 6.1537 6.1537 6.1537 6.2410 6.2410 6.2410 6.2410 6.8191 6.8191 6.8191 6.8191 6.8778 6.8778 6.8778 6.8778 6.9825 6.9825 6.9825 6.9825 7.2163 7.2163 7.2163 7.2163 7.4029 7.4029 7.4029 7.4029 7.6380 7.6380 7.6380 7.6380 8.1168 8.1168 8.1168 8.1168 8.5391 8.5391 8.5391 8.5391 8.9353 8.9353 8.9353 8.9353 9.3980 9.3980 9.3980 9.3980 10.0328 10.0328 10.0328 10.0328 11.1743 11.1743 11.1743 11.1743 11.9278 11.9278 11.9278 11.9278 12.7825 12.7825 12.7825 12.7825 13.7441 13.7441 13.7441 13.7441 14.2436 14.2436 14.2436 14.2436 14.7200 14.7200 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 ( 13937 PWs) bands (ev): -74.5253 -74.5253 -74.5252 -74.5252 -74.5252 -74.5252 -74.5252 -74.5252 -43.3465 -43.3465 -43.3463 -43.3463 -43.3463 -43.3463 -43.3458 -43.3458 -38.9099 -38.9099 -38.9098 -38.9098 -38.9093 -38.9093 -38.9092 -38.9092 -38.8434 -38.8434 -38.8430 -38.8430 -38.8427 -38.8427 -38.8426 -38.8426 -1.2017 -1.2017 0.1959 0.1959 0.2037 0.2037 0.7022 0.7022 1.8370 1.8370 1.8953 1.8953 2.0824 2.0824 2.6136 2.6136 5.1978 5.1978 5.3846 5.3846 5.5676 5.5676 5.8197 5.8197 5.8411 5.8411 5.9160 5.9160 5.9683 5.9683 6.1072 6.1072 6.2769 6.2769 6.3798 6.3798 6.6273 6.6273 6.7425 6.7425 6.8620 6.8620 6.9286 6.9286 7.0027 7.0027 7.1353 7.1353 7.2147 7.2147 7.2596 7.2596 7.3770 7.3770 7.4773 7.4773 7.5380 7.5380 7.5744 7.5744 7.8706 7.8706 8.0233 8.0233 8.2672 8.2672 8.3031 8.3031 8.8685 8.8685 9.3062 9.3062 9.3882 9.3882 9.5336 9.5336 10.1071 10.1071 10.6877 10.6877 10.8720 10.8720 11.2400 11.2400 11.3194 11.3194 12.2407 12.2407 12.4926 12.4926 12.9353 12.9353 13.3201 13.3201 13.7400 13.7400 14.0129 14.0129 14.3650 14.3650 14.6257 14.6257 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 0.0261 0.0261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13958 PWs) bands (ev): -74.5253 -74.5253 -74.5253 -74.5253 -74.5252 -74.5252 -74.5252 -74.5252 -43.3464 -43.3464 -43.3464 -43.3464 -43.3461 -43.3461 -43.3461 -43.3461 -38.9098 -38.9098 -38.9098 -38.9098 -38.9093 -38.9093 -38.9093 -38.9093 -38.8432 -38.8432 -38.8432 -38.8432 -38.8427 -38.8427 -38.8427 -38.8427 -0.6087 -0.6087 -0.6087 -0.6087 0.5401 0.5401 0.5401 0.5401 2.0044 2.0044 2.0044 2.0044 2.0576 2.0576 2.0576 2.0576 5.4937 5.4937 5.4937 5.4937 5.5624 5.5624 5.5624 5.5624 5.6215 5.6215 5.6215 5.6215 6.0218 6.0218 6.0218 6.0218 6.4786 6.4786 6.4786 6.4786 6.7649 6.7649 6.7649 6.7649 6.8990 6.8990 6.8990 6.8990 6.9964 6.9964 6.9964 6.9964 7.2390 7.2390 7.2390 7.2390 7.4045 7.4045 7.4045 7.4045 7.7515 7.7515 7.7515 7.7515 7.8383 7.8383 7.8383 7.8383 8.4486 8.4486 8.4486 8.4486 9.1719 9.1719 9.1719 9.1719 10.0219 10.0219 10.0219 10.0219 10.2145 10.2145 10.2145 10.2145 11.3622 11.3622 11.3622 11.3622 11.7612 11.7612 11.7612 11.7612 12.7143 12.7143 12.7143 12.7143 12.9856 12.9856 12.9856 12.9856 14.0480 14.0480 14.0480 14.0480 14.9287 14.9287 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 ( 13948 PWs) bands (ev): -74.5252 -74.5252 -74.5252 -74.5252 -74.5252 -74.5252 -74.5252 -74.5252 -43.3463 -43.3463 -43.3463 -43.3463 -43.3462 -43.3462 -43.3462 -43.3462 -38.9097 -38.9097 -38.9097 -38.9097 -38.9093 -38.9093 -38.9093 -38.9093 -38.8431 -38.8431 -38.8431 -38.8431 -38.8428 -38.8428 -38.8428 -38.8428 -0.0732 -0.0732 -0.0732 -0.0732 -0.0732 -0.0732 -0.0732 -0.0732 1.9883 1.9883 1.9883 1.9883 1.9973 1.9973 1.9973 1.9973 5.3897 5.3897 5.3897 5.3897 5.3999 5.3999 5.3999 5.3999 5.8329 5.8329 5.8329 5.8329 5.8479 5.8479 5.8479 5.8479 6.6974 6.6974 6.6974 6.6974 6.7402 6.7402 6.7402 6.7402 7.0105 7.0105 7.0105 7.0105 7.0705 7.0705 7.0705 7.0705 7.2725 7.2725 7.2725 7.2725 7.2934 7.2934 7.2934 7.2934 7.9062 7.9062 7.9062 7.9062 7.9093 7.9093 7.9093 7.9093 8.9236 8.9236 8.9236 8.9236 8.9578 8.9578 8.9578 8.9578 9.9913 9.9913 9.9913 9.9913 10.0237 10.0237 10.0237 10.0237 12.1483 12.1483 12.1483 12.1483 12.1573 12.1573 12.1573 12.1573 12.3855 12.3855 12.3855 12.3855 12.4486 12.4486 12.4486 12.4486 14.1088 14.1088 14.1088 14.1088 14.1808 14.1808 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 ( 13961 PWs) bands (ev): -74.5253 -74.5253 -74.5252 -74.5252 -74.5252 -74.5252 -74.5252 -74.5252 -43.3464 -43.3464 -43.3463 -43.3463 -43.3463 -43.3463 -43.3459 -43.3459 -38.9099 -38.9099 -38.9097 -38.9097 -38.9094 -38.9094 -38.9092 -38.9092 -38.8434 -38.8434 -38.8430 -38.8430 -38.8428 -38.8428 -38.8427 -38.8427 -0.9959 -0.9959 0.3018 0.3018 0.3459 0.3459 0.3475 0.3475 1.7241 1.7241 1.7253 1.7253 2.1116 2.1116 2.3028 2.3028 5.3539 5.3539 5.3615 5.3615 5.3723 5.3723 5.8029 5.8029 5.8112 5.8112 5.8808 5.8808 6.0608 6.0608 6.0783 6.0783 6.3899 6.3899 6.4417 6.4417 6.4855 6.4855 6.8254 6.8254 6.9384 6.9384 6.9873 6.9873 7.0997 7.0997 7.1606 7.1606 7.2329 7.2329 7.3414 7.3414 7.3582 7.3582 7.4654 7.4654 7.7402 7.7402 7.7973 7.7973 7.9897 7.9897 8.2240 8.2240 8.4262 8.4262 8.5659 8.5659 8.9175 8.9175 8.9695 8.9695 9.0050 9.0050 9.7438 9.7438 10.1796 10.1796 10.1816 10.1816 11.1798 11.1798 11.9605 11.9605 11.9823 11.9823 12.2640 12.2640 12.5176 12.5176 12.5441 12.5441 13.1450 13.1450 13.4896 13.4896 13.6088 13.6088 13.9304 13.9304 14.4748 14.4748 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 ( 13992 PWs) bands (ev): -74.5253 -74.5253 -74.5253 -74.5253 -74.5253 -74.5253 -74.5253 -74.5253 -43.3464 -43.3464 -43.3463 -43.3463 -43.3461 -43.3461 -43.3461 -43.3461 -38.9098 -38.9098 -38.9097 -38.9097 -38.9095 -38.9095 -38.9091 -38.9091 -38.8433 -38.8433 -38.8430 -38.8430 -38.8428 -38.8428 -38.8427 -38.8427 -0.4194 -0.4194 -0.4192 -0.4192 0.5077 0.5077 0.5086 0.5086 1.5910 1.5910 1.5911 1.5911 2.0431 2.0431 2.0529 2.0529 5.2665 5.2665 5.2723 5.2723 5.5850 5.5850 5.5932 5.5932 5.7596 5.7596 5.7822 5.7822 6.0023 6.0023 6.0242 6.0242 6.6253 6.6253 6.6446 6.6446 6.8174 6.8174 6.8249 6.8249 6.9033 6.9033 6.9857 6.9857 7.0879 7.0879 7.1508 7.1508 7.2832 7.2832 7.3121 7.3121 7.4195 7.4195 7.4277 7.4277 7.8920 7.8920 7.9318 7.9318 8.0845 8.0845 8.1218 8.1218 8.6418 8.6418 8.6561 8.6561 9.1216 9.1216 9.1357 9.1357 9.6090 9.6090 9.6247 9.6247 9.9674 9.9674 10.0104 10.0104 11.5117 11.5117 11.5629 11.5629 12.1200 12.1200 12.1899 12.1899 12.3213 12.3213 12.4089 12.4089 13.2094 13.2094 13.2336 13.2336 13.8681 13.8681 14.0157 14.0157 14.1675 14.1675 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 ( 13944 PWs) bands (ev): -74.5252 -74.5252 -74.5252 -74.5252 -74.5252 -74.5252 -74.5252 -74.5252 -43.3463 -43.3463 -43.3462 -43.3462 -43.3462 -43.3462 -43.3462 -43.3462 -38.9097 -38.9097 -38.9097 -38.9097 -38.9096 -38.9096 -38.9091 -38.9091 -38.8433 -38.8433 -38.8429 -38.8429 -38.8428 -38.8428 -38.8428 -38.8428 0.0790 0.0790 0.0791 0.0791 0.0794 0.0794 0.0796 0.0796 1.6564 1.6564 1.6569 1.6569 1.6594 1.6594 1.6674 1.6674 5.3604 5.3604 5.3613 5.3613 5.3624 5.3624 5.3683 5.3683 5.8637 5.8637 5.9047 5.9047 5.9059 5.9059 5.9136 5.9136 6.8095 6.8095 6.8650 6.8650 6.8976 6.8976 6.9037 6.9037 7.0634 7.0634 7.1005 7.1005 7.1247 7.1247 7.1356 7.1356 7.3618 7.3618 7.3712 7.3712 7.4082 7.4082 7.4167 7.4167 8.1087 8.1087 8.1538 8.1538 8.1639 8.1639 8.2134 8.2134 8.8518 8.8518 8.8829 8.8829 8.8923 8.8923 8.9539 8.9539 9.9670 9.9670 10.0170 10.0170 10.0291 10.0291 10.0334 10.0334 11.3171 11.3171 11.3230 11.3230 11.3355 11.3355 11.3966 11.3966 12.7982 12.7982 12.8058 12.8058 12.9206 12.9206 12.9751 12.9751 13.8970 13.8970 13.8989 13.8989 13.9617 13.9617 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 ( 13992 PWs) bands (ev): -74.5253 -74.5253 -74.5253 -74.5253 -74.5253 -74.5253 -74.5253 -74.5253 -43.3463 -43.3463 -43.3462 -43.3462 -43.3462 -43.3462 -43.3462 -43.3462 -38.9097 -38.9097 -38.9097 -38.9097 -38.9097 -38.9097 -38.9090 -38.9090 -38.8434 -38.8434 -38.8428 -38.8428 -38.8428 -38.8428 -38.8428 -38.8428 0.3061 0.3061 0.3065 0.3065 0.3065 0.3065 0.3065 0.3065 1.2715 1.2715 1.2715 1.2715 1.2715 1.2715 1.2817 1.2817 5.3226 5.3226 5.3273 5.3273 5.3273 5.3273 5.3273 5.3273 5.9147 5.9147 5.9662 5.9662 5.9662 5.9662 5.9662 5.9662 7.0029 7.0029 7.0029 7.0029 7.0029 7.0029 7.1036 7.1036 7.1684 7.1684 7.2256 7.2256 7.2256 7.2256 7.2256 7.2256 7.4622 7.4622 7.5010 7.5010 7.5010 7.5010 7.5010 7.5010 7.8379 7.8379 7.9929 7.9929 7.9929 7.9929 7.9929 7.9929 9.5227 9.5227 9.5227 9.5227 9.5227 9.5227 9.8848 9.8848 10.1576 10.1576 10.3082 10.3082 10.3082 10.3082 10.3082 10.3082 10.3371 10.3371 10.3371 10.3371 10.3371 10.3371 10.3604 10.3604 12.7300 12.7300 12.7300 12.7300 12.7300 12.7300 12.8776 12.8776 13.4431 13.4431 13.4845 13.4845 13.4845 13.4845 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 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 k = 0.0000-0.5000 0.2500 ( 13958 PWs) bands (ev): -74.5253 -74.5253 -74.5253 -74.5253 -74.5252 -74.5252 -74.5252 -74.5252 -43.3464 -43.3464 -43.3464 -43.3464 -43.3461 -43.3461 -43.3461 -43.3461 -38.9099 -38.9099 -38.9096 -38.9096 -38.9095 -38.9095 -38.9092 -38.9092 -38.8432 -38.8432 -38.8430 -38.8430 -38.8429 -38.8429 -38.8427 -38.8427 -0.6096 -0.6096 -0.6096 -0.6096 0.5511 0.5511 0.5519 0.5519 1.8078 1.8078 1.8096 1.8096 2.2658 2.2658 2.2811 2.2811 5.1325 5.1325 5.1355 5.1355 5.6170 5.6170 5.6260 5.6260 5.8709 5.8709 5.9135 5.9135 6.0265 6.0265 6.0267 6.0267 6.5608 6.5608 6.5920 6.5920 6.6916 6.6916 6.7728 6.7728 6.8128 6.8128 6.8712 6.8712 7.0056 7.0056 7.0630 7.0630 7.1705 7.1705 7.2223 7.2223 7.3845 7.3845 7.4597 7.4597 7.6342 7.6342 7.7193 7.7193 7.8908 7.8908 7.9136 7.9136 8.6702 8.6702 8.7269 8.7269 9.0462 9.0462 9.0648 9.0648 9.7276 9.7276 9.7300 9.7300 10.0464 10.0464 10.0794 10.0794 11.3612 11.3612 11.4537 11.4537 12.0589 12.0589 12.0968 12.0968 12.6812 12.6812 12.7682 12.7682 13.3742 13.3742 13.4621 13.4621 13.8510 13.8510 13.9601 13.9601 14.3152 14.3152 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 10.6384 ev ! total energy = -1197.52160823 Ry Harris-Foulkes estimate = -1197.52160823 Ry estimated scf accuracy < 6.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -688.70188319 Ry hartree contribution = 390.64850209 Ry xc contribution = -221.84630657 Ry ewald contribution = -677.62176648 Ry smearing contrib. (-TS) = -0.00015407 Ry convergence has been achieved in 9 iterations Writing output data file Sb2Pd.save init_run : 2.72s CPU 2.94s WALL ( 1 calls) electrons : 72.67s CPU 75.11s WALL ( 1 calls) Called by init_run: wfcinit : 2.11s CPU 2.20s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 60.86s CPU 61.44s WALL ( 9 calls) sum_band : 9.46s CPU 10.46s WALL ( 9 calls) v_of_rho : 0.17s CPU 0.18s WALL ( 10 calls) v_h : 0.02s CPU 0.02s WALL ( 10 calls) v_xc : 0.15s CPU 0.16s WALL ( 10 calls) newd : 2.16s CPU 3.06s WALL ( 10 calls) mix_rho : 0.11s CPU 0.11s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.14s WALL ( 209 calls) cegterg : 57.78s CPU 58.31s WALL ( 99 calls) Called by sum_band: sum_band:bec : 1.44s CPU 1.43s WALL ( 99 calls) addusdens : 1.02s CPU 1.93s WALL ( 9 calls) Called by *egterg: h_psi : 35.98s CPU 36.46s WALL ( 405 calls) s_psi : 4.84s CPU 4.85s WALL ( 405 calls) g_psi : 0.05s CPU 0.06s WALL ( 295 calls) cdiaghg : 12.18s CPU 12.30s WALL ( 394 calls) cegterg:over : 2.70s CPU 2.65s WALL ( 295 calls) cegterg:upda : 1.81s CPU 1.82s WALL ( 295 calls) cegterg:last : 0.69s CPU 0.72s WALL ( 99 calls) cdiaghg:chol : 0.55s CPU 0.64s WALL ( 394 calls) cdiaghg:inve : 0.48s CPU 0.48s WALL ( 394 calls) cdiaghg:para : 0.84s CPU 0.90s WALL ( 788 calls) Called by h_psi: h_psi:vloc : 27.92s CPU 28.36s WALL ( 405 calls) h_psi:vnl : 7.96s CPU 8.00s WALL ( 405 calls) add_vuspsi : 4.19s CPU 4.20s WALL ( 405 calls) General routines calbec : 5.07s CPU 5.12s WALL ( 504 calls) fft : 0.44s CPU 0.43s WALL ( 294 calls) ffts : 0.02s CPU 0.03s WALL ( 76 calls) fftw : 30.56s CPU 31.02s WALL ( 173236 calls) interpolate : 0.14s CPU 0.14s WALL ( 76 calls) Parallel routines fft_scatter : 20.17s CPU 20.36s WALL ( 173606 calls) PWSCF : 1m21.10s CPU 1m25.45s WALL This run was terminated on: 8:55:58 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=