Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:28:25 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 74 29 8 5904 1487 224 Max 75 30 10 5915 1520 231 Sum 2689 1069 313 212699 54267 8141 bravais-lattice index = 14 lattice parameter (alat) = 9.2332 a.u. unit-cell volume = 1289.2972 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 457.0000 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)= 9.233201 celldm(2)= 1.000000 celldm(3)= 1.891322 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.891322 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.528731 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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. # 3 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Ba 10.00 137.32700 Ba( 1.00) Bi 15.00 208.98040 Bi( 1.00) Au 11.00 196.96660 Au( 1.00) 24 Sym. Ops., with inversion, found (12 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9456611 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9456611 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9456611 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9456611 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9456611 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9456611 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9456611 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9456611 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9456611 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9456611 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9456611 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9456611 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1762436), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1762436), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1762436), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1762436), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1762436), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1762436), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1762436), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1762436), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0816327 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0816327 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0816327 k( 9) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1632653 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 Dense grid: 212699 G-vectors FFT dimensions: ( 64, 64, 120) Smooth grid: 54267 G-vectors FFT dimensions: ( 40, 40, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 384, 86) NL pseudopotentials 0.60 Mb ( 192, 206) Each V/rho on FFT grid 0.25 Mb ( 16384) Each G-vector array 0.05 Mb ( 5904) G-vector shells 0.02 Mb ( 2724) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.02 Mb ( 384, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.54 Mb ( 206, 2, 86) Arrays for rho mixing 2.00 Mb ( 16384, 8) Initial potential from superposition of free atoms starting charge 71.96399, renormalised to 72.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 55.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.33E-04, avg # of iterations = 2.2 total cpu time spent up to now is 15.4 secs total energy = -604.93845828 Ry Harris-Foulkes estimate = -605.21380331 Ry estimated scf accuracy < 0.34984143 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-04, avg # of iterations = 3.6 total cpu time spent up to now is 21.1 secs total energy = -605.02025781 Ry Harris-Foulkes estimate = -605.31544863 Ry estimated scf accuracy < 0.61149567 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-04, avg # of iterations = 2.1 total cpu time spent up to now is 25.8 secs total energy = -605.12436694 Ry Harris-Foulkes estimate = -605.12646598 Ry estimated scf accuracy < 0.00500127 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-06, avg # of iterations = 6.5 total cpu time spent up to now is 34.4 secs total energy = -605.13098940 Ry Harris-Foulkes estimate = -605.13146551 Ry estimated scf accuracy < 0.00135815 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-06, avg # of iterations = 2.0 total cpu time spent up to now is 38.7 secs total energy = -605.13105518 Ry Harris-Foulkes estimate = -605.13111877 Ry estimated scf accuracy < 0.00018427 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-07, avg # of iterations = 4.0 total cpu time spent up to now is 44.4 secs total energy = -605.13110228 Ry Harris-Foulkes estimate = -605.13110400 Ry estimated scf accuracy < 0.00000563 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.82E-09, avg # of iterations = 3.9 total cpu time spent up to now is 50.2 secs total energy = -605.13110405 Ry Harris-Foulkes estimate = -605.13110417 Ry estimated scf accuracy < 0.00000043 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-10, avg # of iterations = 3.0 total cpu time spent up to now is 55.4 secs total energy = -605.13110414 Ry Harris-Foulkes estimate = -605.13110414 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-11, avg # of iterations = 4.0 total cpu time spent up to now is 61.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6805 PWs) bands (ev): -17.7075 -17.7075 -17.7037 -17.7037 -14.3206 -14.3206 -14.3204 -14.3204 -14.1642 -14.1642 -14.1627 -14.1627 -11.4561 -11.4561 -11.4559 -11.4559 -11.2551 -11.2551 -11.2541 -11.2541 -11.1924 -11.1924 -11.1898 -11.1898 -4.4017 -4.4017 -4.3689 -4.3689 -2.5631 -2.5631 -2.5413 -2.5413 -2.4894 -2.4894 -2.3626 -2.3626 -0.7572 -0.7572 -0.6131 -0.6131 5.6473 5.6473 5.7433 5.7433 5.8116 5.8116 5.8999 5.8999 6.1375 6.1375 6.9140 6.9140 7.0943 7.0943 7.1151 7.1151 7.1609 7.1609 7.2525 7.2525 7.3890 7.3890 7.3947 7.3947 7.4845 7.4845 8.5036 8.5036 8.5622 8.5622 9.5855 9.5855 9.6114 9.6114 11.8183 11.8183 12.6674 12.6674 12.8134 12.8134 13.0892 13.1671 13.1672 13.4728 13.4728 13.5422 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 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 0.1762 ( 6770 PWs) bands (ev): -17.7065 -17.7065 -17.7046 -17.7046 -14.3206 -14.3206 -14.3205 -14.3205 -14.1639 -14.1639 -14.1631 -14.1631 -11.4560 -11.4560 -11.4559 -11.4559 -11.2549 -11.2549 -11.2544 -11.2544 -11.1918 -11.1918 -11.1905 -11.1905 -4.3935 -4.3935 -4.3772 -4.3772 -2.5577 -2.5577 -2.5467 -2.5467 -2.4609 -2.4609 -2.3978 -2.3978 -0.7149 -0.7149 -0.6431 -0.6431 5.6965 5.6965 5.7805 5.7805 5.7820 5.7820 5.8604 5.8604 6.2413 6.2413 6.5963 6.5963 6.9973 6.9973 7.1077 7.1077 7.1685 7.1685 7.2193 7.2193 7.3184 7.3184 7.4169 7.4169 7.7847 7.7847 8.3258 8.3258 8.8011 8.8011 9.3207 9.3207 10.2047 10.2047 11.2292 11.2292 12.8726 12.8726 13.3174 13.3174 13.3406 13.3406 13.4794 13.4794 13.4941 13.4941 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 0.0000 0.0000 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 0.1650-0.0000 ( 6773 PWs) bands (ev): -17.7026 -17.7026 -17.6993 -17.6993 -14.3129 -14.3129 -14.3128 -14.3128 -14.1678 -14.1678 -14.1665 -14.1665 -11.4416 -11.4416 -11.4415 -11.4415 -11.2548 -11.2548 -11.2539 -11.2539 -11.1968 -11.1968 -11.1946 -11.1946 -4.4864 -4.4864 -4.4636 -4.4636 -2.8270 -2.8270 -2.8146 -2.8146 -2.5025 -2.5025 -2.3984 -2.3984 -0.3050 -0.3050 -0.2013 -0.2013 5.7291 5.7291 5.7704 5.7704 5.8154 5.8154 5.8772 5.8772 6.1839 6.1839 6.6245 6.6245 7.0002 7.0002 7.1201 7.1201 7.1791 7.1791 7.2181 7.2181 7.3762 7.3762 7.4870 7.4870 7.8304 7.8304 8.3917 8.3917 9.0718 9.0718 9.4431 9.4431 9.6179 9.6179 11.5625 11.5625 12.3704 12.3704 12.7975 12.7975 13.0848 13.0848 13.2095 13.2095 13.7883 13.7883 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 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 0.1650 0.1762 ( 6774 PWs) bands (ev): -17.7018 -17.7018 -17.7001 -17.7001 -14.3129 -14.3129 -14.3128 -14.3128 -14.1675 -14.1675 -14.1668 -14.1668 -11.4416 -11.4416 -11.4415 -11.4415 -11.2545 -11.2545 -11.2541 -11.2541 -11.1963 -11.1963 -11.1951 -11.1951 -4.4809 -4.4809 -4.4695 -4.4695 -2.8251 -2.8251 -2.8188 -2.8188 -2.4764 -2.4764 -2.4246 -2.4246 -0.2749 -0.2749 -0.2231 -0.2231 5.7333 5.7333 5.7616 5.7616 5.8130 5.8130 5.8505 5.8505 6.2694 6.2694 6.4602 6.4602 7.0058 7.0058 7.0968 7.0968 7.1872 7.1872 7.2695 7.2695 7.3937 7.3937 7.4474 7.4474 7.9618 7.9618 8.2417 8.2417 8.9535 8.9535 9.2403 9.2403 10.3896 10.3896 11.3954 11.3954 12.3922 12.3922 12.8088 12.8088 13.0135 13.0135 13.4422 13.4422 13.7275 13.7275 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 0.0000 0.0000 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 0.3299-0.0000 ( 6775 PWs) bands (ev): -17.6917 -17.6917 -17.6895 -17.6895 -14.2941 -14.2941 -14.2940 -14.2940 -14.1774 -14.1774 -14.1764 -14.1764 -11.4062 -11.4062 -11.4061 -11.4061 -11.2534 -11.2534 -11.2528 -11.2528 -11.2098 -11.2098 -11.2080 -11.2080 -4.6994 -4.6994 -4.6931 -4.6931 -3.1979 -3.1979 -3.1920 -3.1920 -2.5021 -2.5021 -2.4319 -2.4319 0.4404 0.4404 0.4888 0.4888 5.7480 5.7480 5.8164 5.8164 5.8495 5.8495 5.9203 5.9203 6.2677 6.2677 6.3928 6.3928 7.1349 7.1349 7.1631 7.1631 7.2240 7.2240 7.3335 7.3335 7.4074 7.4074 7.5203 7.5203 8.0636 8.0636 8.3798 8.3798 9.3500 9.3500 9.6141 9.6141 10.0737 10.0737 10.7588 10.7588 11.7455 11.7455 12.1993 12.1993 13.2776 13.2776 13.6008 13.6008 13.9718 13.9718 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 0.0000 0.0000 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 0.3299 0.1762 ( 6787 PWs) bands (ev): -17.6911 -17.6911 -17.6900 -17.6900 -14.2941 -14.2941 -14.2940 -14.2940 -14.1771 -14.1771 -14.1766 -14.1766 -11.4062 -11.4062 -11.4061 -11.4061 -11.2532 -11.2532 -11.2530 -11.2530 -11.2093 -11.2093 -11.2085 -11.2085 -4.6981 -4.6981 -4.6949 -4.6949 -3.1969 -3.1969 -3.1940 -3.1940 -2.4836 -2.4836 -2.4486 -2.4486 0.4554 0.4554 0.4796 0.4796 5.7312 5.7312 5.7928 5.7928 5.8632 5.8632 5.8860 5.8860 6.2823 6.2823 6.3587 6.3587 7.0750 7.0750 7.1887 7.1887 7.2768 7.2768 7.3490 7.3490 7.4275 7.4275 7.4997 7.4997 8.0820 8.0820 8.3623 8.3623 9.3851 9.3851 9.4802 9.4802 10.2504 10.2504 10.9145 10.9145 12.0305 12.0305 12.2127 12.2127 12.8018 12.8018 13.0942 13.0942 14.0853 14.0853 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 0.0000 0.0000 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 0.4949-0.0000 ( 6790 PWs) bands (ev): -17.6828 -17.6828 -17.6818 -17.6818 -14.2764 -14.2764 -14.2762 -14.2762 -14.1875 -14.1875 -14.1869 -14.1869 -11.3731 -11.3731 -11.3730 -11.3730 -11.2506 -11.2506 -11.2500 -11.2500 -11.2260 -11.2260 -11.2248 -11.2248 -4.8896 -4.8896 -4.8801 -4.8801 -3.3859 -3.3859 -3.3824 -3.3824 -2.4896 -2.4896 -2.4569 -2.4569 0.9204 0.9204 0.9231 0.9231 5.6943 5.6943 5.8451 5.8451 5.8583 5.8583 5.9853 5.9853 6.2348 6.2348 6.7181 6.7181 7.2286 7.2286 7.2451 7.2451 7.3292 7.3292 7.4861 7.4861 7.5291 7.5291 7.5781 7.5781 7.7619 7.7619 8.3598 8.3598 9.4384 9.4384 9.8939 9.8939 10.7417 10.7417 10.8958 10.8958 11.2024 11.2024 11.3618 11.3618 12.7471 12.7471 12.8839 12.8839 13.4446 13.4446 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 0.2222 0.2222 0.0000 0.0000 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 0.4949 0.1762 ( 6792 PWs) bands (ev): -17.6825 -17.6825 -17.6820 -17.6820 -14.2763 -14.2763 -14.2763 -14.2763 -14.1873 -14.1873 -14.1870 -14.1870 -11.3731 -11.3731 -11.3730 -11.3730 -11.2504 -11.2504 -11.2501 -11.2501 -11.2257 -11.2257 -11.2251 -11.2251 -4.8876 -4.8876 -4.8828 -4.8828 -3.3852 -3.3852 -3.3835 -3.3835 -2.4803 -2.4803 -2.4640 -2.4640 0.9234 0.9234 0.9248 0.9248 5.7510 5.7510 5.8429 5.8429 5.8729 5.8729 5.9322 5.9322 6.2732 6.2732 6.5146 6.5146 7.1086 7.1086 7.2604 7.2604 7.3176 7.3176 7.3935 7.3935 7.5166 7.5166 7.5377 7.5377 8.1303 8.1303 8.6158 8.6158 9.4416 9.4416 9.9173 9.9173 10.1529 10.1529 10.6071 10.6071 11.7760 11.7760 12.1486 12.1486 12.5784 12.5784 12.7721 12.7721 12.9738 12.9738 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 0.0486 0.0486 0.0000 0.0000 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 = 0.1429 0.2474-0.0000 ( 6794 PWs) bands (ev): -17.6955 -17.6955 -17.6914 -17.6914 -14.3075 -14.3075 -14.2918 -14.2918 -14.1752 -14.1752 -14.1724 -14.1724 -11.4261 -11.4261 -11.4070 -11.4070 -11.2542 -11.2542 -11.2530 -11.2530 -11.2056 -11.2056 -11.2036 -11.2036 -4.6883 -4.6883 -4.5643 -4.5643 -3.2498 -3.2498 -2.9659 -2.9659 -2.5361 -2.5361 -2.4207 -2.4207 0.2208 0.2208 0.3687 0.3687 5.7416 5.7416 5.8245 5.8245 5.8456 5.8456 5.8821 5.8821 6.2937 6.2937 6.3734 6.3734 7.0967 7.0967 7.1648 7.1648 7.1936 7.1936 7.2805 7.2805 7.3988 7.3988 7.5095 7.5095 7.9582 7.9582 8.4235 8.4235 9.4992 9.4992 9.5109 9.5109 9.8674 9.8674 10.4928 10.4928 12.5145 12.5145 12.6397 12.6397 13.0719 13.0719 13.5396 13.5396 13.7690 13.7691 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 0.6678 0.6678 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 = 0.1429 0.2474 0.1762 ( 6788 PWs) bands (ev): -17.6952 -17.6952 -17.6917 -17.6917 -14.3075 -14.3075 -14.2918 -14.2918 -14.1751 -14.1751 -14.1725 -14.1725 -11.4261 -11.4261 -11.4070 -11.4070 -11.2541 -11.2541 -11.2531 -11.2531 -11.2051 -11.2051 -11.2041 -11.2041 -4.6884 -4.6884 -4.5647 -4.5647 -3.2504 -3.2504 -2.9667 -2.9667 -2.5231 -2.5231 -2.4320 -2.4320 0.2293 0.2293 0.3665 0.3665 5.7423 5.7423 5.7838 5.7838 5.8319 5.8319 5.8713 5.8713 6.2970 6.2970 6.3602 6.3602 7.0587 7.0587 7.1134 7.1134 7.2987 7.2987 7.3315 7.3315 7.4001 7.4001 7.4802 7.4802 8.1264 8.1264 8.2444 8.2444 9.1839 9.1839 9.3899 9.3899 10.5267 10.5267 10.8397 10.8397 12.1133 12.1133 12.3275 12.3275 12.9343 12.9343 13.6356 13.6356 14.0597 14.0600 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 0.0000 0.0000 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 = 0.1429 0.4124-0.0000 ( 6801 PWs) bands (ev): -17.6878 -17.6878 -17.6804 -17.6804 -14.3000 -14.3000 -14.2620 -14.2620 -14.1858 -14.1858 -14.1823 -14.1823 -11.4042 -11.4042 -11.3583 -11.3583 -11.2532 -11.2532 -11.2507 -11.2507 -11.2209 -11.2209 -11.2190 -11.2190 -4.9405 -4.9405 -4.6904 -4.6904 -3.6108 -3.6108 -3.1062 -3.1062 -2.5736 -2.5736 -2.4358 -2.4358 0.7350 0.7350 0.9931 0.9931 5.7297 5.7297 5.8078 5.8078 5.8731 5.8731 5.9658 5.9658 6.2979 6.2979 6.5676 6.5676 7.0610 7.0610 7.2528 7.2528 7.3356 7.3356 7.4371 7.4371 7.4899 7.4899 7.5517 7.5517 7.9180 7.9180 8.5398 8.5398 9.2578 9.2578 9.6756 9.6756 10.1232 10.1232 10.6574 10.6574 11.5558 11.5558 12.3907 12.3907 12.7863 12.7863 12.9581 12.9581 13.1928 13.1928 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 0.0000 0.0000 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 = 0.1429 0.4124 0.1762 ( 6806 PWs) bands (ev): -17.6878 -17.6878 -17.6805 -17.6805 -14.3000 -14.3000 -14.2620 -14.2620 -14.1857 -14.1857 -14.1823 -14.1823 -11.4042 -11.4042 -11.3583 -11.3583 -11.2532 -11.2532 -11.2507 -11.2507 -11.2207 -11.2207 -11.2193 -11.2193 -4.9408 -4.9408 -4.6907 -4.6907 -3.6111 -3.6111 -3.1066 -3.1066 -2.5694 -2.5694 -2.4379 -2.4379 0.7381 0.7381 0.9953 0.9953 5.7638 5.7638 5.7984 5.7984 5.8761 5.8761 5.9251 5.9251 6.3072 6.3072 6.4761 6.4761 7.0496 7.0496 7.1970 7.1970 7.3600 7.3600 7.4038 7.4038 7.4789 7.4789 7.5068 7.5068 8.2077 8.2077 8.5110 8.5110 9.1817 9.1817 9.6637 9.6637 10.1157 10.1157 10.8812 10.8812 11.6254 11.6254 12.3790 12.3790 12.7215 12.7215 13.1243 13.1243 13.3077 13.3077 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 0.0000 0.0000 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 = 0.1429 0.5774-0.0000 ( 6798 PWs) bands (ev): -17.6845 -17.6845 -17.6754 -17.6754 -14.2963 -14.2963 -14.2457 -14.2457 -14.1908 -14.1908 -14.1895 -14.1895 -11.3931 -11.3931 -11.3324 -11.3324 -11.2513 -11.2513 -11.2486 -11.2486 -11.2332 -11.2332 -11.2282 -11.2282 -5.0477 -5.0476 -4.7519 -4.7519 -3.7385 -3.7385 -3.1612 -3.1612 -2.5848 -2.5848 -2.4401 -2.4401 0.9376 0.9376 1.2446 1.2446 5.7162 5.7162 5.8432 5.8432 5.8679 5.8679 5.9728 5.9728 6.3126 6.3126 6.8834 6.8834 7.0159 7.0159 7.2959 7.2959 7.3996 7.3996 7.5253 7.5253 7.5494 7.5494 7.6026 7.6026 7.7746 7.7746 8.5139 8.5139 9.0911 9.0911 9.6464 9.6464 10.2561 10.2561 11.0005 11.0005 11.3877 11.3877 12.2560 12.2560 12.4296 12.4296 12.5646 12.5646 12.6923 12.6923 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 0.0000 0.0000 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 = 0.1429 0.5774 0.1762 ( 6793 PWs) bands (ev): -17.6845 -17.6845 -17.6754 -17.6754 -14.2963 -14.2963 -14.2457 -14.2457 -14.1908 -14.1908 -14.1895 -14.1895 -11.3931 -11.3931 -11.3324 -11.3324 -11.2513 -11.2513 -11.2486 -11.2486 -11.2331 -11.2331 -11.2282 -11.2282 -5.0479 -5.0479 -4.7522 -4.7522 -3.7387 -3.7387 -3.1615 -3.1615 -2.5833 -2.5833 -2.4396 -2.4396 0.9402 0.9402 1.2469 1.2469 5.7565 5.7565 5.8237 5.8237 5.8923 5.8923 5.9574 5.9574 6.3535 6.3535 6.6548 6.6548 7.0391 7.0391 7.2208 7.2208 7.3757 7.3757 7.4433 7.4433 7.5204 7.5204 7.5554 7.5554 8.1208 8.1208 8.6181 8.6181 9.0643 9.0643 9.5437 9.5437 10.3810 10.3810 11.0254 11.0254 11.6223 11.6223 12.2138 12.2138 12.3315 12.3315 12.6487 12.6487 12.9235 12.9235 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 0.0000 0.0000 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 = 0.2857 0.4949-0.0000 ( 6824 PWs) bands (ev): -17.6855 -17.6855 -17.6724 -17.6724 -14.3057 -14.3057 -14.2314 -14.2314 -14.1919 -14.1919 -14.1911 -14.1911 -11.4026 -11.4026 -11.3124 -11.3124 -11.2542 -11.2542 -11.2488 -11.2488 -11.2359 -11.2359 -11.2282 -11.2282 -5.1041 -5.1041 -4.6393 -4.6393 -3.9439 -3.9439 -3.0498 -3.0498 -2.6784 -2.6784 -2.4394 -2.4394 0.9791 0.9791 1.4203 1.4203 5.7601 5.7601 5.8230 5.8230 5.8716 5.8716 5.9500 5.9500 6.4837 6.4837 6.7426 6.7426 7.1223 7.1223 7.2459 7.2459 7.4082 7.4082 7.4684 7.4684 7.5194 7.5194 7.5423 7.5423 8.1073 8.1073 8.4845 8.4845 8.8990 8.8990 9.3366 9.3366 9.8537 9.8537 11.2914 11.2914 11.4468 11.4468 12.0824 12.0824 12.2806 12.2806 12.3285 12.3285 14.0518 14.0518 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 0.8462 0.8462 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 = 0.2857 0.4949 0.1762 ( 6803 PWs) bands (ev): -17.6855 -17.6855 -17.6724 -17.6724 -14.3057 -14.3057 -14.2314 -14.2314 -14.1918 -14.1918 -14.1911 -14.1911 -11.4026 -11.4026 -11.3124 -11.3124 -11.2542 -11.2542 -11.2488 -11.2488 -11.2359 -11.2359 -11.2282 -11.2282 -5.1044 -5.1044 -4.6395 -4.6395 -3.9441 -3.9441 -3.0500 -3.0500 -2.6774 -2.6774 -2.4388 -2.4388 0.9819 0.9819 1.4227 1.4227 5.7506 5.7506 5.7886 5.7886 5.9175 5.9175 5.9707 5.9707 6.4899 6.4899 6.7379 6.7379 7.0664 7.0664 7.2264 7.2264 7.3907 7.3907 7.4566 7.4566 7.5074 7.5074 7.5179 7.5179 8.0094 8.0094 8.2877 8.2877 9.0745 9.0745 9.4907 9.4907 10.2547 10.2547 11.0676 11.0676 11.7952 11.7952 11.9203 11.9203 12.3175 12.3175 12.5154 12.5154 13.5541 13.5542 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 0.0000 0.0000 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 9.8769 ev ! total energy = -605.13110414 Ry Harris-Foulkes estimate = -605.13110415 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -144.17276664 Ry hartree contribution = 119.45193524 Ry xc contribution = -169.10387550 Ry ewald contribution = -411.30623535 Ry smearing contrib. (-TS) = -0.00016190 Ry convergence has been achieved in 9 iterations Writing output data file BaBiAu.save init_run : 1.92s CPU 2.13s WALL ( 1 calls) electrons : 52.92s CPU 56.22s WALL ( 1 calls) Called by init_run: wfcinit : 1.17s CPU 1.20s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 42.83s CPU 43.36s WALL ( 10 calls) sum_band : 7.73s CPU 9.12s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.10s CPU 0.11s WALL ( 10 calls) newd : 2.34s CPU 3.78s WALL ( 10 calls) mix_rho : 0.07s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.14s WALL ( 336 calls) cegterg : 40.91s CPU 41.40s WALL ( 160 calls) Called by sum_band: sum_band:bec : 1.12s CPU 1.13s WALL ( 160 calls) addusdens : 1.74s CPU 3.06s WALL ( 10 calls) Called by *egterg: h_psi : 24.71s CPU 25.03s WALL ( 763 calls) s_psi : 2.10s CPU 2.05s WALL ( 763 calls) g_psi : 0.06s CPU 0.06s WALL ( 587 calls) cdiaghg : 10.31s CPU 10.34s WALL ( 731 calls) cegterg:over : 1.65s CPU 1.71s WALL ( 587 calls) cegterg:upda : 1.38s CPU 1.48s WALL ( 587 calls) cegterg:last : 0.44s CPU 0.46s WALL ( 160 calls) cdiaghg:chol : 0.62s CPU 0.62s WALL ( 731 calls) cdiaghg:inve : 0.40s CPU 0.43s WALL ( 731 calls) cdiaghg:para : 0.69s CPU 0.80s WALL ( 1462 calls) Called by h_psi: h_psi:vloc : 20.54s CPU 20.89s WALL ( 763 calls) h_psi:vnl : 4.08s CPU 4.04s WALL ( 763 calls) add_vuspsi : 2.16s CPU 2.20s WALL ( 763 calls) General routines calbec : 2.57s CPU 2.46s WALL ( 923 calls) fft : 0.42s CPU 0.41s WALL ( 304 calls) ffts : 0.00s CPU 0.02s WALL ( 80 calls) fftw : 21.54s CPU 22.01s WALL ( 186972 calls) interpolate : 0.08s CPU 0.08s WALL ( 80 calls) Parallel routines fft_scatter : 8.12s CPU 8.25s WALL ( 187356 calls) PWSCF : 0m59.31s CPU 1m 3.94s WALL This run was terminated on: 13:29:29 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=