Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:48:28 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 35 26 7 2067 1356 203 Max 36 27 8 2078 1395 214 Sum 1273 955 271 74453 49403 7439 bravais-lattice index = 14 lattice parameter (alat) = 8.7192 a.u. unit-cell volume = 1171.0198 (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 = 46.0000 Ry charge density cutoff = 242.0000 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)= 8.719196 celldm(2)= 1.000000 celldm(3)= 2.039879 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 2.039879 ) 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 0.490225 ) 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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) Cu 11.00 63.54600 Cu( 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 ) ( 1.0199393 ) 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 ) ( 1.0199393 ) 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 ) ( 1.0199393 ) 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 ) ( 1.0199393 ) 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 ) ( 1.0199393 ) 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 ) ( 1.0199393 ) 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 ) ( 1.0199393 ) 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 ) ( 1.0199393 ) 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 ) ( 1.0199393 ) 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 ) ( 1.0199393 ) 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 ) ( 1.0199393 ) 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 ) ( 1.0199393 ) 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 0.1634084), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1634084), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1634084), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1634084), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1634084), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1634084), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1634084), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1634084), 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: 74453 G-vectors FFT dimensions: ( 45, 45, 90) Smooth grid: 49403 G-vectors FFT dimensions: ( 40, 40, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 358, 62) NL pseudopotentials 0.56 Mb ( 179, 206) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2067) G-vector shells 0.01 Mb ( 997) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.35 Mb ( 358, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.39 Mb ( 206, 2, 62) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 51.96429, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 53.0 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 = 1.08E-04, avg # of iterations = 6.2 total cpu time spent up to now is 12.1 secs total energy = -411.15542436 Ry Harris-Foulkes estimate = -411.19734947 Ry estimated scf accuracy < 0.07905246 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-04, avg # of iterations = 3.3 total cpu time spent up to now is 15.4 secs total energy = -411.13392490 Ry Harris-Foulkes estimate = -411.24772363 Ry estimated scf accuracy < 0.31269866 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-04, avg # of iterations = 3.1 total cpu time spent up to now is 18.5 secs total energy = -411.18613879 Ry Harris-Foulkes estimate = -411.18965900 Ry estimated scf accuracy < 0.01017856 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-05, avg # of iterations = 3.7 total cpu time spent up to now is 21.7 secs total energy = -411.18843198 Ry Harris-Foulkes estimate = -411.18880343 Ry estimated scf accuracy < 0.00133622 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-06, avg # of iterations = 6.6 total cpu time spent up to now is 25.3 secs total energy = -411.18862832 Ry Harris-Foulkes estimate = -411.18863111 Ry estimated scf accuracy < 0.00001385 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-08, avg # of iterations = 4.0 total cpu time spent up to now is 29.3 secs total energy = -411.18864138 Ry Harris-Foulkes estimate = -411.18864190 Ry estimated scf accuracy < 0.00000145 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-09, avg # of iterations = 2.5 total cpu time spent up to now is 32.2 secs total energy = -411.18864167 Ry Harris-Foulkes estimate = -411.18864166 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-11, avg # of iterations = 4.0 total cpu time spent up to now is 36.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6183 PWs) bands (ev): -19.5924 -19.5924 -19.5825 -19.5825 -6.2974 -6.2974 -6.1993 -6.1993 -4.5256 -4.5256 -4.2062 -4.2062 -4.1378 -4.1378 -4.1091 -4.1091 -1.3869 -1.3869 -0.5197 -0.5197 4.8033 4.8033 4.8349 4.8349 4.9858 4.9858 5.0083 5.0083 5.0441 5.0441 5.4123 5.4123 5.5547 5.5547 5.6572 5.6572 5.6646 5.6646 5.7638 5.7638 5.8503 5.8503 7.3804 7.3804 7.8498 7.8498 7.9788 7.9788 8.5739 8.5739 8.8111 8.8111 8.9342 8.9342 9.3469 9.3469 9.3974 9.3974 10.0950 10.0951 10.1245 10.1246 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 0.2979 0.2979 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 0.1634 ( 6194 PWs) bands (ev): -19.5899 -19.5899 -19.5850 -19.5850 -6.2713 -6.2713 -6.2222 -6.2222 -4.4604 -4.4604 -4.3029 -4.3029 -4.1307 -4.1307 -4.1163 -4.1163 -1.1684 -1.1684 -0.7390 -0.7390 4.8730 4.8730 4.8922 4.8922 4.9485 4.9485 4.9971 4.9971 5.2182 5.2182 5.3973 5.3973 5.5834 5.5834 5.6421 5.6421 5.6873 5.6873 5.7369 5.7369 5.9618 5.9618 6.6614 6.6614 7.9737 7.9737 8.1225 8.1225 8.2991 8.2991 8.5061 8.5061 9.3236 9.3236 9.3742 9.3742 9.8841 9.8841 10.3520 10.3521 10.3953 10.3953 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 0.9841 0.9841 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 ( 6221 PWs) bands (ev): -19.5883 -19.5883 -19.5786 -19.5786 -6.3008 -6.3008 -6.2198 -6.2198 -4.5097 -4.5097 -4.2400 -4.2400 -4.1822 -4.1822 -4.1529 -4.1529 -1.1971 -1.1971 -0.5386 -0.5386 4.7972 4.7972 4.8587 4.8587 4.8978 4.8978 5.0563 5.0563 5.1214 5.1214 5.4299 5.4299 5.5882 5.5882 5.6470 5.6470 5.6795 5.6795 5.8068 5.8068 5.8874 5.8874 6.9782 6.9782 7.1840 7.1840 7.3681 7.3681 7.7988 7.7988 8.0348 8.0348 9.0626 9.0626 9.7493 9.7493 10.0598 10.0598 10.5858 10.5858 10.8848 10.8848 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 0.1634 ( 6194 PWs) bands (ev): -19.5859 -19.5859 -19.5811 -19.5811 -6.2791 -6.2791 -6.2386 -6.2386 -4.4511 -4.4511 -4.3149 -4.3149 -4.1798 -4.1798 -4.1624 -4.1624 -1.0272 -1.0272 -0.6997 -0.6997 4.7662 4.7662 4.8201 4.8201 4.9489 4.9489 5.0277 5.0277 5.2767 5.2767 5.4016 5.4016 5.6077 5.6077 5.6294 5.6294 5.7141 5.7141 5.7694 5.7694 6.0824 6.0824 6.6687 6.6687 7.1140 7.1140 7.3098 7.3098 7.8533 7.8533 7.9697 7.9697 9.4356 9.4356 9.9386 9.9386 10.1623 10.1623 10.4674 10.4674 10.6805 10.6805 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 ( 6182 PWs) bands (ev): -19.5791 -19.5791 -19.5700 -19.5700 -6.3132 -6.3132 -6.2678 -6.2678 -4.4769 -4.4769 -4.3756 -4.3756 -4.2356 -4.2356 -4.1938 -4.1938 -0.7909 -0.7909 -0.5358 -0.5358 4.3274 4.3274 4.6368 4.6368 5.0721 5.0721 5.1792 5.1792 5.2333 5.2333 5.4373 5.4373 5.5870 5.5870 5.6347 5.6347 5.7158 5.7158 5.8023 5.8023 6.0438 6.0438 6.2672 6.2672 6.3789 6.3789 7.0176 7.0176 7.2011 7.2011 7.5589 7.5589 8.9534 8.9534 9.2509 9.2509 10.1845 10.1845 11.0903 11.0903 11.5404 11.6482 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 0.1634 ( 6173 PWs) bands (ev): -19.5769 -19.5769 -19.5723 -19.5723 -6.3006 -6.3006 -6.2779 -6.2779 -4.4406 -4.4406 -4.3851 -4.3851 -4.2428 -4.2428 -4.2265 -4.2265 -0.7181 -0.7181 -0.5906 -0.5906 4.3622 4.3622 4.5032 4.5032 5.1082 5.1082 5.1708 5.1708 5.2972 5.2972 5.3928 5.3928 5.6043 5.6043 5.6257 5.6257 5.7453 5.7453 5.7886 5.7886 6.0624 6.0624 6.1479 6.1479 6.6638 6.6638 6.9766 6.9766 7.2477 7.2477 7.4428 7.4428 9.0380 9.0380 9.1358 9.1358 10.2669 10.2669 10.6769 10.6769 11.3784 11.3784 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 ( 6164 PWs) bands (ev): -19.5717 -19.5717 -19.5630 -19.5630 -6.3282 -6.3282 -6.3077 -6.3077 -4.4888 -4.4888 -4.4501 -4.4501 -4.2723 -4.2723 -4.1942 -4.1942 -0.6816 -0.6816 -0.2585 -0.2585 3.6750 3.6750 4.4558 4.4558 5.1360 5.1360 5.2835 5.2835 5.3377 5.3377 5.4425 5.4425 5.5538 5.5538 5.6424 5.6424 5.7134 5.7134 5.7345 5.7345 5.8027 5.8027 5.8490 5.8490 6.5295 6.5295 6.8795 6.8795 7.1762 7.1762 7.4197 7.4197 8.5756 8.5756 8.6257 8.6257 10.7283 10.7283 11.3914 11.3914 11.7111 11.7111 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 0.2720 0.2720 0.0093 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1634 ( 6170 PWs) bands (ev): -19.5696 -19.5696 -19.5652 -19.5652 -6.3220 -6.3220 -6.3117 -6.3117 -4.4705 -4.4705 -4.4493 -4.4493 -4.2686 -4.2686 -4.2278 -4.2278 -0.5761 -0.5761 -0.3647 -0.3647 3.8442 3.8442 4.2274 4.2274 5.2262 5.2262 5.2945 5.2945 5.3300 5.3300 5.3816 5.3816 5.5794 5.5794 5.6227 5.6227 5.7321 5.7321 5.7474 5.7474 5.7834 5.7834 5.8095 5.8095 6.6775 6.6775 6.9900 6.9900 7.0782 7.0782 7.3223 7.3223 8.6675 8.6675 8.7737 8.7737 10.2986 10.2986 10.3769 10.3769 12.0530 12.0530 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 6193 PWs) bands (ev): -19.5817 -19.5817 -19.5724 -19.5724 -6.3089 -6.3089 -6.2539 -6.2539 -4.4826 -4.4826 -4.3332 -4.3332 -4.2181 -4.2181 -4.2008 -4.2008 -0.8864 -0.8864 -0.5584 -0.5584 4.5195 4.5195 4.7100 4.7100 5.0313 5.0313 5.1364 5.1364 5.2311 5.2311 5.4334 5.4334 5.5824 5.5824 5.6392 5.6392 5.7111 5.7111 5.7961 5.7961 6.1877 6.1877 6.3175 6.3175 6.4128 6.4128 7.1032 7.1032 7.3412 7.3412 7.3913 7.3913 9.3332 9.3332 9.4874 9.4874 10.4339 10.4339 10.6219 10.6219 11.2332 11.2333 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 0.2474 0.1634 ( 6178 PWs) bands (ev): -19.5794 -19.5794 -19.5747 -19.5747 -6.2939 -6.2939 -6.2663 -6.2663 -4.4380 -4.4380 -4.3547 -4.3547 -4.2294 -4.2294 -4.2275 -4.2275 -0.7954 -0.7954 -0.6314 -0.6314 4.5330 4.5330 4.6183 4.6183 5.0451 5.0451 5.0954 5.0954 5.3204 5.3204 5.3985 5.3985 5.5971 5.5971 5.6264 5.6264 5.7435 5.7435 5.7876 5.7876 6.3091 6.3091 6.3757 6.3757 6.4141 6.4141 6.8384 6.8384 7.3970 7.3970 7.4992 7.4992 9.3191 9.3191 9.8243 9.8243 9.9243 9.9243 10.6497 10.6497 10.7125 10.7125 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 ( 6175 PWs) bands (ev): -19.5734 -19.5734 -19.5645 -19.5645 -6.3233 -6.3233 -6.2970 -6.2970 -4.4599 -4.4599 -4.4322 -4.4322 -4.2844 -4.2844 -4.2149 -4.2149 -0.6084 -0.6084 -0.4268 -0.4268 4.0016 4.0016 4.4167 4.4167 5.1922 5.1922 5.2397 5.2397 5.3219 5.3219 5.3973 5.3973 5.5506 5.5506 5.6553 5.6553 5.7253 5.7253 5.7690 5.7690 5.8536 5.8536 5.8939 5.8939 6.6556 6.6556 6.7210 6.7210 6.8627 6.8627 7.1528 7.1528 8.9678 8.9678 9.4755 9.4755 10.5216 10.5216 10.7144 10.7144 11.1987 11.1987 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 0.1634 ( 6155 PWs) bands (ev): -19.5712 -19.5712 -19.5667 -19.5667 -6.3159 -6.3159 -6.3021 -6.3021 -4.4417 -4.4417 -4.4223 -4.4223 -4.2869 -4.2869 -4.2506 -4.2506 -0.5590 -0.5590 -0.4643 -0.4643 4.0989 4.0989 4.3151 4.3151 5.1683 5.1683 5.2123 5.2123 5.3509 5.3509 5.3899 5.3899 5.5578 5.5578 5.6439 5.6439 5.7534 5.7534 5.7782 5.7782 5.8415 5.8415 5.8824 5.8824 6.5707 6.5707 6.6246 6.6246 7.1149 7.1149 7.2244 7.2244 8.9415 8.9415 9.2110 9.2110 10.4208 10.4208 10.8383 10.8383 11.6013 11.6013 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 ( 6122 PWs) bands (ev): -19.5697 -19.5697 -19.5610 -19.5610 -6.3314 -6.3314 -6.3161 -6.3161 -4.4906 -4.4906 -4.4397 -4.4397 -4.3015 -4.3015 -4.2201 -4.2201 -0.5992 -0.5992 -0.2256 -0.2256 3.7098 3.7098 4.2595 4.2595 5.1833 5.1833 5.3275 5.3275 5.3600 5.3600 5.4367 5.4367 5.5465 5.5465 5.6289 5.6289 5.6550 5.6550 5.7371 5.7371 5.8005 5.8005 5.8126 5.8126 6.4068 6.4068 6.4764 6.4764 6.9876 6.9876 7.4406 7.4406 8.6301 8.6301 9.3640 9.3640 10.3638 10.3638 11.0735 11.0735 12.0406 12.0407 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 0.0068 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1634 ( 6154 PWs) bands (ev): -19.5675 -19.5675 -19.5632 -19.5632 -6.3274 -6.3274 -6.3180 -6.3180 -4.4717 -4.4717 -4.4387 -4.4387 -4.2975 -4.2975 -4.2535 -4.2535 -0.5075 -0.5075 -0.3181 -0.3181 3.8535 3.8535 4.1367 4.1367 5.2090 5.2090 5.2833 5.2833 5.3708 5.3708 5.4266 5.4266 5.5500 5.5500 5.6492 5.6492 5.6733 5.6733 5.7368 5.7368 5.7794 5.7794 5.7986 5.7986 6.3827 6.3827 6.4409 6.4409 7.1384 7.1384 7.3553 7.3553 8.7560 8.7560 9.0599 9.0599 10.6871 10.6871 10.8448 10.8448 11.8681 11.8681 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 ( 6159 PWs) bands (ev): -19.5688 -19.5688 -19.5602 -19.5602 -6.3314 -6.3314 -6.3183 -6.3183 -4.4793 -4.4793 -4.4121 -4.4121 -4.3425 -4.3425 -4.2491 -4.2491 -0.4571 -0.4571 -0.3220 -0.3220 3.9515 3.9515 4.1193 4.1193 5.1554 5.1554 5.2761 5.2761 5.3176 5.3176 5.4668 5.4668 5.5245 5.5245 5.5937 5.5937 5.6705 5.6705 5.7350 5.7350 5.7859 5.7859 5.8451 5.8451 6.0013 6.0013 6.3897 6.3897 7.1795 7.1795 7.2431 7.2431 9.0750 9.0750 9.6668 9.6668 10.4633 10.4633 10.5813 10.5813 11.7804 11.7805 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 0.1634 ( 6165 PWs) bands (ev): -19.5666 -19.5666 -19.5623 -19.5623 -6.3290 -6.3290 -6.3188 -6.3188 -4.4587 -4.4587 -4.4068 -4.4068 -4.3406 -4.3406 -4.2850 -4.2850 -0.4267 -0.4267 -0.3441 -0.3441 3.9774 3.9774 4.1070 4.1070 5.2007 5.2007 5.2730 5.2730 5.3617 5.3617 5.4752 5.4752 5.5206 5.5206 5.6307 5.6307 5.6704 5.6704 5.7328 5.7328 5.7819 5.7819 5.8156 5.8156 6.0128 6.0128 6.1778 6.1778 7.2361 7.2361 7.2803 7.2803 8.9918 8.9918 9.1988 9.1988 10.9404 10.9404 11.4349 11.4349 12.0038 12.0038 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 8.5622 ev ! total energy = -411.18864168 Ry Harris-Foulkes estimate = -411.18864169 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -136.61469505 Ry hartree contribution = 111.11917934 Ry xc contribution = -154.50176221 Ry ewald contribution = -231.19129724 Ry smearing contrib. (-TS) = -0.00006653 Ry convergence has been achieved in 8 iterations Writing output data file BaCuSb.save init_run : 1.20s CPU 1.28s WALL ( 1 calls) electrons : 31.25s CPU 31.65s WALL ( 1 calls) Called by init_run: wfcinit : 0.83s CPU 0.85s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 25.80s CPU 26.13s WALL ( 9 calls) sum_band : 4.35s CPU 4.38s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 1.13s CPU 1.15s WALL ( 9 calls) mix_rho : 0.02s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.10s WALL ( 304 calls) cegterg : 24.31s CPU 24.52s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.95s CPU 0.95s WALL ( 144 calls) addusdens : 0.77s CPU 0.78s WALL ( 9 calls) Called by *egterg: h_psi : 14.88s CPU 15.08s WALL ( 782 calls) s_psi : 1.20s CPU 1.33s WALL ( 782 calls) g_psi : 0.03s CPU 0.04s WALL ( 622 calls) cdiaghg : 6.11s CPU 6.22s WALL ( 750 calls) cegterg:over : 0.96s CPU 0.91s WALL ( 622 calls) cegterg:upda : 0.91s CPU 0.84s WALL ( 622 calls) cegterg:last : 0.26s CPU 0.22s WALL ( 144 calls) cdiaghg:chol : 0.37s CPU 0.37s WALL ( 750 calls) cdiaghg:inve : 0.25s CPU 0.24s WALL ( 750 calls) cdiaghg:para : 0.39s CPU 0.40s WALL ( 1500 calls) Called by h_psi: h_psi:vloc : 12.13s CPU 12.33s WALL ( 782 calls) h_psi:vnl : 2.71s CPU 2.69s WALL ( 782 calls) add_vuspsi : 1.40s CPU 1.45s WALL ( 782 calls) General routines calbec : 1.69s CPU 1.63s WALL ( 926 calls) fft : 0.09s CPU 0.08s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 13.16s CPU 13.47s WALL ( 125036 calls) interpolate : 0.03s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 4.22s CPU 4.29s WALL ( 125381 calls) PWSCF : 36.25s CPU 37.61s WALL This run was terminated on: 13:49: 6 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=