Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:28:29 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 65 25 7 5011 1224 188 Max 66 26 9 5022 1270 198 Sum 2347 931 265 180517 45067 6831 bravais-lattice index = 14 lattice parameter (alat) = 8.9686 a.u. unit-cell volume = 1223.9739 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 424.0000 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)= 8.968640 celldm(2)= 1.000000 celldm(3)= 1.959123 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 1.959123 ) 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 0.510432 ) 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 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. # 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) Sb 5.00 121.76000 Sb( 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 ) ( -0.9795617 ) 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 ) ( 0.9795617 ) 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 ) ( -0.9795617 ) 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 ) ( -0.9795617 ) 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 ) ( 0.9795617 ) 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 ) ( 0.9795617 ) 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 ) ( 0.9795617 ) 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 ) ( -0.9795617 ) 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 ) ( 0.9795617 ) 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 ) ( 0.9795617 ) 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 ) ( -0.9795617 ) 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 ) ( -0.9795617 ) 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 0.1701441), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1701441), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1701441), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1701441), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1701441), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1701441), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1701441), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1701441), 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: 180517 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 45067 G-vectors FFT dimensions: ( 40, 40, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 334, 62) NL pseudopotentials 0.52 Mb ( 167, 206) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 5022) G-vector shells 0.02 Mb ( 2499) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.26 Mb ( 334, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.39 Mb ( 206, 2, 62) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 51.96453, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 49.3 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 8.9 secs total energy = -334.92899035 Ry Harris-Foulkes estimate = -335.38273365 Ry estimated scf accuracy < 0.55923548 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 3.9 total cpu time spent up to now is 13.1 secs total energy = -335.11871608 Ry Harris-Foulkes estimate = -335.63529629 Ry estimated scf accuracy < 1.09909286 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-03, avg # of iterations = 2.1 total cpu time spent up to now is 16.3 secs total energy = -335.28076466 Ry Harris-Foulkes estimate = -335.28968208 Ry estimated scf accuracy < 0.01854242 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-05, avg # of iterations = 5.7 total cpu time spent up to now is 21.9 secs total energy = -335.29502277 Ry Harris-Foulkes estimate = -335.29685096 Ry estimated scf accuracy < 0.00574257 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 2.0 total cpu time spent up to now is 24.8 secs total energy = -335.29508246 Ry Harris-Foulkes estimate = -335.29546343 Ry estimated scf accuracy < 0.00100292 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.93E-06, avg # of iterations = 4.5 total cpu time spent up to now is 28.8 secs total energy = -335.29535837 Ry Harris-Foulkes estimate = -335.29535627 Ry estimated scf accuracy < 0.00000937 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-08, avg # of iterations = 4.0 total cpu time spent up to now is 33.2 secs total energy = -335.29536503 Ry Harris-Foulkes estimate = -335.29536562 Ry estimated scf accuracy < 0.00000168 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-09, avg # of iterations = 1.5 total cpu time spent up to now is 35.9 secs total energy = -335.29536494 Ry Harris-Foulkes estimate = -335.29536513 Ry estimated scf accuracy < 0.00000044 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-10, avg # of iterations = 3.0 total cpu time spent up to now is 39.3 secs total energy = -335.29536502 Ry Harris-Foulkes estimate = -335.29536503 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-11, avg # of iterations = 4.0 total cpu time spent up to now is 43.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5653 PWs) bands (ev): -18.7087 -18.7087 -18.7036 -18.7036 -5.6062 -5.6062 -5.5730 -5.5730 -3.8091 -3.8091 -3.7862 -3.7862 -3.5965 -3.5965 -3.4519 -3.4519 -0.5824 -0.5824 -0.3489 -0.3489 4.4125 4.4125 4.4854 4.4854 4.5533 4.5533 4.6760 4.6760 5.0541 5.0541 5.5627 5.5627 5.8456 5.8456 5.8564 5.8564 6.0249 6.0249 6.1470 6.1470 6.2282 6.2282 6.3932 6.3932 6.3995 6.3995 6.8059 6.8059 7.5972 7.5972 7.9945 7.9945 7.9956 7.9956 10.9891 10.9891 11.3687 11.3687 11.8831 11.8832 12.1776 12.1778 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1701 ( 5652 PWs) bands (ev): -18.7074 -18.7074 -18.7049 -18.7049 -5.5979 -5.5979 -5.5813 -5.5813 -3.8034 -3.8034 -3.7920 -3.7920 -3.5627 -3.5627 -3.4906 -3.4906 -0.5191 -0.5191 -0.4024 -0.4024 4.4536 4.4536 4.5255 4.5255 4.5321 4.5321 4.6276 4.6276 5.1881 5.1881 5.5698 5.5698 5.6507 5.6507 5.8623 5.8623 5.9043 5.9043 5.9606 5.9606 6.1340 6.1340 6.1721 6.1721 6.8085 6.8085 7.1810 7.1810 7.3486 7.3486 7.7329 7.7329 8.7790 8.7790 10.0619 10.0619 11.9471 11.9471 12.3149 12.3173 12.3173 12.3787 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 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 ( 5640 PWs) bands (ev): -18.7001 -18.7001 -18.6955 -18.6955 -5.6758 -5.6758 -5.6522 -5.6522 -3.9869 -3.9869 -3.9740 -3.9740 -3.6058 -3.6058 -3.4817 -3.4817 -0.1781 -0.1781 0.0067 0.0067 4.4906 4.4906 4.5201 4.5201 4.5615 4.5615 4.6572 4.6572 5.0914 5.0914 5.6057 5.6057 5.6690 5.6690 5.8695 5.8695 5.9200 5.9200 5.9845 5.9845 6.1309 6.1309 6.2246 6.2246 6.8729 6.8729 7.3509 7.3509 7.6329 7.6329 7.9423 7.9423 8.0326 8.0326 10.3951 10.3951 11.2778 11.2778 11.8254 11.8254 11.9570 11.9570 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1701 ( 5624 PWs) bands (ev): -18.6989 -18.6989 -18.6966 -18.6966 -5.6700 -5.6700 -5.6581 -5.6581 -3.9844 -3.9844 -3.9779 -3.9779 -3.5752 -3.5752 -3.5133 -3.5133 -0.1277 -0.1277 -0.0353 -0.0353 4.4942 4.4942 4.5087 4.5087 4.5710 4.5710 4.6195 4.6195 5.1884 5.1884 5.3974 5.3974 5.6993 5.6993 5.8291 5.8291 5.9460 5.9460 6.0246 6.0246 6.1992 6.1992 6.2197 6.2197 6.9925 6.9925 7.1787 7.1787 7.3527 7.3527 7.7497 7.7497 8.9626 8.9626 10.1141 10.1141 11.3667 11.3667 11.7591 11.7591 12.0277 12.0277 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 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 ( 5632 PWs) bands (ev): -18.6804 -18.6804 -18.6773 -18.6773 -5.8486 -5.8486 -5.8411 -5.8411 -4.2942 -4.2942 -4.2882 -4.2882 -3.5921 -3.5921 -3.5120 -3.5120 0.5943 0.5943 0.6788 0.6788 4.4744 4.4744 4.5908 4.5908 4.6229 4.6229 4.7043 4.7043 5.1869 5.1869 5.2579 5.2579 5.8930 5.8930 5.9170 5.9170 5.9673 5.9673 6.1059 6.1059 6.1733 6.1733 6.2530 6.2530 6.9691 6.9691 7.4889 7.4889 7.8292 7.8292 8.4087 8.4087 8.6037 8.6037 9.3695 9.3695 10.5814 10.5814 11.1875 11.1875 12.0201 12.0201 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 0.8826 0.8826 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1701 ( 5627 PWs) bands (ev): -18.6796 -18.6796 -18.6781 -18.6781 -5.8469 -5.8469 -5.8431 -5.8431 -4.2932 -4.2932 -4.2902 -4.2902 -3.5714 -3.5714 -3.5314 -3.5314 0.6194 0.6194 0.6617 0.6617 4.4776 4.4776 4.5576 4.5576 4.6273 4.6273 4.6553 4.6553 5.1864 5.1864 5.2289 5.2289 5.8197 5.8197 5.9497 5.9497 6.0541 6.0541 6.1147 6.1147 6.2180 6.2180 6.3053 6.3053 6.9156 6.9156 7.3566 7.3566 7.9110 7.9110 8.2204 8.2204 8.9035 8.9035 9.5672 9.5672 10.8780 10.8780 11.0314 11.0315 11.5914 11.5915 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 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 ( 5636 PWs) bands (ev): -18.6642 -18.6642 -18.6629 -18.6629 -6.0050 -6.0050 -5.9933 -5.9933 -4.4724 -4.4724 -4.4655 -4.4655 -3.5656 -3.5656 -3.5335 -3.5335 1.1067 1.1067 1.1262 1.1262 4.4087 4.4087 4.6122 4.6122 4.6412 4.6412 4.7982 4.7982 5.1431 5.1431 5.4910 5.4910 5.9943 5.9943 6.0904 6.0904 6.1398 6.1398 6.2775 6.2775 6.3183 6.3183 6.3575 6.3575 6.7767 6.7767 6.9893 6.9893 8.5971 8.5971 8.9280 8.9280 9.2847 9.2847 9.3499 9.3499 9.8994 9.8994 10.1416 10.1416 11.4313 11.4314 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 0.9242 0.9242 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 0.1701 ( 5636 PWs) bands (ev): -18.6639 -18.6639 -18.6632 -18.6632 -6.0023 -6.0023 -5.9964 -5.9964 -4.4710 -4.4710 -4.4675 -4.4675 -3.5567 -3.5567 -3.5407 -3.5407 1.1146 1.1146 1.1244 1.1244 4.4866 4.4866 4.6114 4.6114 4.6413 4.6413 4.7068 4.7068 5.1874 5.1874 5.3737 5.3737 5.8870 5.8870 6.0393 6.0393 6.0909 6.0909 6.1565 6.1565 6.3328 6.3328 6.3608 6.3608 7.0519 7.0519 7.4491 7.4491 8.5079 8.5079 8.7065 8.7065 8.9071 8.9071 9.1389 9.1389 10.5601 10.5601 10.7686 10.7686 11.3404 11.3404 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 0.9999 0.9999 0.0039 0.0039 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 ( 5621 PWs) bands (ev): -18.6859 -18.6859 -18.6824 -18.6824 -5.8372 -5.8372 -5.7398 -5.7398 -4.3219 -4.3219 -4.1115 -4.1115 -3.6149 -3.6149 -3.5059 -3.5059 0.3833 0.3833 0.5420 0.5420 4.4812 4.4812 4.5802 4.5802 4.6244 4.6244 4.6624 4.6624 5.1789 5.1789 5.2848 5.2848 5.8424 5.8424 5.8861 5.8861 5.9587 5.9587 6.0375 6.0375 6.1656 6.1656 6.2465 6.2465 6.8505 6.8505 7.5668 7.5668 7.8979 7.8979 8.2418 8.2418 8.3870 8.3870 9.1886 9.1886 11.3527 11.3527 11.6999 11.6999 11.8931 11.8931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1701 ( 5624 PWs) bands (ev): -18.6850 -18.6850 -18.6832 -18.6832 -5.8372 -5.8372 -5.7401 -5.7401 -4.3224 -4.3224 -4.1122 -4.1122 -3.5960 -3.5960 -3.5237 -3.5237 0.4045 0.4045 0.5288 0.5288 4.4883 4.4883 4.5454 4.5454 4.5983 4.5983 4.6437 4.6437 5.1962 5.1962 5.2398 5.2398 5.7884 5.7884 5.8624 5.8624 6.0749 6.0749 6.1001 6.1001 6.1919 6.1919 6.2672 6.2672 6.9806 6.9806 7.2534 7.2534 7.6854 7.6854 8.0223 8.0223 9.1731 9.1731 9.4958 9.4958 10.9941 10.9941 11.0911 11.0911 11.9058 11.9058 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 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 ( 5639 PWs) bands (ev): -18.6680 -18.6680 -18.6659 -18.6659 -6.0454 -6.0454 -5.8424 -5.8424 -4.6441 -4.6441 -4.2505 -4.2505 -3.6245 -3.6245 -3.5210 -3.5210 0.9607 0.9607 1.1891 1.1891 4.4505 4.4505 4.5816 4.5816 4.6385 4.6385 4.7684 4.7684 5.2016 5.2016 5.3992 5.3992 5.8215 5.8215 6.0269 6.0269 6.1153 6.1153 6.2316 6.2316 6.2877 6.2877 6.3090 6.3090 6.7850 6.7850 7.3792 7.3792 8.2814 8.2814 8.3596 8.3596 8.7154 8.7154 9.2867 9.2867 10.4319 10.4319 11.1272 11.1272 11.5437 11.5437 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 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1701 ( 5635 PWs) bands (ev): -18.6675 -18.6675 -18.6664 -18.6664 -6.0455 -6.0455 -5.8425 -5.8425 -4.6444 -4.6444 -4.2509 -4.2509 -3.6187 -3.6187 -3.5251 -3.5251 0.9652 0.9652 1.1921 1.1921 4.4976 4.4976 4.5601 4.5601 4.6451 4.6451 4.7072 4.7072 5.2244 5.2244 5.3231 5.3231 5.7946 5.7946 5.9422 5.9422 6.1319 6.1319 6.1889 6.1889 6.2779 6.2779 6.3192 6.3192 7.1156 7.1156 7.4632 7.4632 7.9270 7.9270 8.2825 8.2825 8.9452 8.9452 9.4825 9.4825 10.4014 10.4014 11.0929 11.0929 11.5297 11.5297 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 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 ( 5610 PWs) bands (ev): -18.6598 -18.6598 -18.6587 -18.6587 -6.1350 -6.1350 -5.8908 -5.8908 -4.7642 -4.7642 -4.3063 -4.3063 -3.6260 -3.6260 -3.5242 -3.5242 1.1845 1.1845 1.4590 1.4590 4.4327 4.4327 4.6073 4.6073 4.6365 4.6365 4.7882 4.7882 5.2280 5.2280 5.6303 5.6303 5.8753 5.8753 6.0387 6.0387 6.2117 6.2117 6.3089 6.3089 6.3516 6.3516 6.4092 6.4092 6.7464 6.7464 7.2006 7.2006 8.1638 8.1638 8.3009 8.3009 9.0481 9.0481 9.8966 9.8966 10.0049 10.0049 10.8396 10.8396 11.0227 11.0227 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 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 0.1701 ( 5628 PWs) bands (ev): -18.6597 -18.6597 -18.6588 -18.6588 -6.1352 -6.1352 -5.8910 -5.8910 -4.7645 -4.7645 -4.3066 -4.3066 -3.6248 -3.6248 -3.5239 -3.5239 1.1881 1.1881 1.4618 1.4618 4.4891 4.4891 4.5858 4.5858 4.6566 4.6566 4.7472 4.7472 5.2839 5.2839 5.5090 5.5090 5.8042 5.8042 5.9502 5.9502 6.1508 6.1508 6.2317 6.2317 6.3364 6.3364 6.3864 6.3864 7.1097 7.1097 7.5974 7.5974 7.7692 7.7692 8.1455 8.1455 9.3581 9.3581 9.6899 9.6899 10.4159 10.4159 10.8199 10.8199 10.9203 10.9203 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 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 ( 5595 PWs) bands (ev): -18.6580 -18.6580 -18.6567 -18.6567 -6.1821 -6.1821 -5.8079 -5.8079 -4.9279 -4.9279 -4.2407 -4.2407 -3.6810 -3.6810 -3.5245 -3.5245 1.2688 1.2688 1.6702 1.6702 4.4820 4.4820 4.5824 4.5824 4.6308 4.6308 4.7594 4.7594 5.4194 5.4194 5.5926 5.5926 5.8731 5.8731 6.0044 6.0044 6.1723 6.1723 6.2648 6.2648 6.2852 6.2852 6.3657 6.3657 7.2151 7.2151 7.3152 7.3152 7.5072 7.5072 7.9452 7.9452 8.6882 8.6882 10.0946 10.0946 10.3725 10.3725 10.6996 10.6996 10.7728 10.7728 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 0.0148 0.0148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1701 ( 5619 PWs) bands (ev): -18.6580 -18.6580 -18.6568 -18.6568 -6.1822 -6.1822 -5.8080 -5.8080 -4.9282 -4.9282 -4.2409 -4.2409 -3.6801 -3.6801 -3.5241 -3.5241 1.2728 1.2728 1.6740 1.6740 4.4746 4.4746 4.5453 4.5453 4.6820 4.6820 4.7735 4.7735 5.4687 5.4687 5.5614 5.5614 5.8007 5.8007 5.9490 5.9490 6.1663 6.1663 6.2624 6.2624 6.3210 6.3210 6.3378 6.3378 7.0051 7.0051 7.1588 7.1588 7.7293 7.7293 8.0827 8.0827 9.0875 9.0875 9.8524 9.8524 10.5236 10.5236 10.6403 10.6403 10.8566 10.8566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.6311 ev ! total energy = -335.29536502 Ry Harris-Foulkes estimate = -335.29536503 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -23.08777195 Ry hartree contribution = 46.07848672 Ry xc contribution = -129.14692791 Ry ewald contribution = -229.13908738 Ry smearing contrib. (-TS) = -0.00006452 Ry convergence has been achieved in 10 iterations Writing output data file BaSbAu.save init_run : 1.50s CPU 1.69s WALL ( 1 calls) electrons : 35.91s CPU 38.85s WALL ( 1 calls) Called by init_run: wfcinit : 0.82s CPU 0.84s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 28.12s CPU 28.48s WALL ( 10 calls) sum_band : 5.58s CPU 6.82s WALL ( 10 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.09s CPU 0.10s WALL ( 11 calls) newd : 2.16s CPU 3.61s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.10s WALL ( 336 calls) cegterg : 26.49s CPU 26.80s WALL ( 160 calls) Called by sum_band: sum_band:bec : 1.08s CPU 1.06s WALL ( 160 calls) addusdens : 1.42s CPU 2.58s WALL ( 10 calls) Called by *egterg: h_psi : 16.94s CPU 17.10s WALL ( 753 calls) s_psi : 1.41s CPU 1.49s WALL ( 753 calls) g_psi : 0.05s CPU 0.04s WALL ( 577 calls) cdiaghg : 6.15s CPU 6.29s WALL ( 737 calls) cegterg:over : 1.01s CPU 0.97s WALL ( 577 calls) cegterg:upda : 0.83s CPU 0.78s WALL ( 577 calls) cegterg:last : 0.18s CPU 0.23s WALL ( 160 calls) cdiaghg:chol : 0.32s CPU 0.37s WALL ( 737 calls) cdiaghg:inve : 0.24s CPU 0.25s WALL ( 737 calls) cdiaghg:para : 0.45s CPU 0.44s WALL ( 1474 calls) Called by h_psi: h_psi:vloc : 13.93s CPU 14.21s WALL ( 753 calls) h_psi:vnl : 2.96s CPU 2.85s WALL ( 753 calls) add_vuspsi : 1.54s CPU 1.56s WALL ( 753 calls) General routines calbec : 1.80s CPU 1.70s WALL ( 913 calls) fft : 0.29s CPU 0.27s WALL ( 325 calls) ffts : 0.03s CPU 0.02s WALL ( 84 calls) fftw : 14.70s CPU 14.95s WALL ( 139180 calls) interpolate : 0.07s CPU 0.07s WALL ( 84 calls) Parallel routines fft_scatter : 5.19s CPU 5.18s WALL ( 139589 calls) PWSCF : 41.25s CPU 45.26s WALL This run was terminated on: 13:29:15 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=