Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:15:10 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 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 38 29 8 2214 1455 218 Max 39 30 9 2227 1480 227 Sum 1393 1069 301 79885 52875 7971 bravais-lattice index = 14 lattice parameter (alat) = 9.1406 a.u. unit-cell volume = 1254.8160 (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)= 9.140605 celldm(2)= 1.000000 celldm(3)= 1.897250 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 1.897250 ) 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 0.527079 ) 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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) Ag 11.00 107.86820 Ag( 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 ) ( -0.9486252 ) 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 ) ( 0.9486252 ) 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 ) ( -0.9486252 ) 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 ) ( -0.9486252 ) 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 ) ( 0.9486252 ) 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 ) ( 0.9486252 ) 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 ) ( 0.9486252 ) 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 ) ( -0.9486252 ) 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 ) ( 0.9486252 ) 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 ) ( 0.9486252 ) 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 ) ( -0.9486252 ) 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 ) ( -0.9486252 ) 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 0.1756929), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1756929), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1756929), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1756929), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1756929), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1756929), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1756929), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1756929), 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: 79885 G-vectors FFT dimensions: ( 45, 45, 90) Smooth grid: 52875 G-vectors FFT dimensions: ( 40, 40, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 372, 62) NL pseudopotentials 0.58 Mb ( 186, 206) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2216) G-vector shells 0.01 Mb ( 1127) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.41 Mb ( 372, 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 51.96396, 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: 55.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.94E-04, avg # of iterations = 3.6 total cpu time spent up to now is 11.2 secs total energy = -333.70574722 Ry Harris-Foulkes estimate = -333.80353057 Ry estimated scf accuracy < 0.15821253 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-04, avg # of iterations = 4.0 total cpu time spent up to now is 14.6 secs total energy = -333.72795498 Ry Harris-Foulkes estimate = -333.78821414 Ry estimated scf accuracy < 0.10854980 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-04, avg # of iterations = 2.8 total cpu time spent up to now is 17.6 secs total energy = -333.75610178 Ry Harris-Foulkes estimate = -333.76197895 Ry estimated scf accuracy < 0.01291586 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-05, avg # of iterations = 3.1 total cpu time spent up to now is 20.7 secs total energy = -333.75909649 Ry Harris-Foulkes estimate = -333.75928146 Ry estimated scf accuracy < 0.00066328 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-06, avg # of iterations = 6.9 total cpu time spent up to now is 24.9 secs total energy = -333.75925356 Ry Harris-Foulkes estimate = -333.75924946 Ry estimated scf accuracy < 0.00001415 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-08, avg # of iterations = 3.8 total cpu time spent up to now is 28.2 secs total energy = -333.75925846 Ry Harris-Foulkes estimate = -333.75925842 Ry estimated scf accuracy < 0.00000082 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-09, avg # of iterations = 3.4 total cpu time spent up to now is 31.6 secs total energy = -333.75925868 Ry Harris-Foulkes estimate = -333.75925871 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 2.9 total cpu time spent up to now is 34.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6565 PWs) bands (ev): -19.3262 -19.3262 -19.3211 -19.3211 -6.2126 -6.2126 -6.1774 -6.1774 -4.3730 -4.3730 -4.3503 -4.3503 -4.2489 -4.2489 -4.1174 -4.1174 -1.0560 -1.0560 -0.8512 -0.8512 3.6881 3.6881 3.7162 3.7162 3.7857 3.7857 3.8500 3.8500 4.1654 4.1654 4.2383 4.2383 4.2771 4.2771 4.3427 4.3427 4.3775 4.3775 4.4027 4.4027 5.1982 5.1982 5.8900 5.8900 6.2471 6.2471 6.5253 6.5253 6.5954 6.5954 6.9536 6.9536 7.3923 7.3923 10.3787 10.3787 11.0544 11.0545 11.1719 11.1719 11.3141 11.3141 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 0.1757 ( 6578 PWs) bands (ev): -19.3250 -19.3250 -19.3224 -19.3224 -6.2038 -6.2038 -6.1862 -6.1862 -4.3674 -4.3674 -4.3560 -4.3560 -4.2181 -4.2181 -4.1525 -4.1525 -0.9993 -0.9993 -0.8969 -0.8969 3.7237 3.7237 3.7513 3.7513 3.7749 3.7749 3.8190 3.8190 4.2115 4.2115 4.2385 4.2385 4.2764 4.2764 4.3148 4.3148 4.3285 4.3285 4.3563 4.3563 5.3254 5.3254 5.8048 5.8048 6.1067 6.1067 6.4231 6.4231 6.4265 6.4265 6.7719 6.7719 8.4541 8.4541 9.7660 9.7660 11.2650 11.2650 11.3327 11.3327 11.3940 11.3956 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 ( 6597 PWs) bands (ev): -19.3197 -19.3197 -19.3150 -19.3150 -6.2659 -6.2659 -6.2385 -6.2385 -4.5244 -4.5244 -4.5082 -4.5082 -4.2578 -4.2578 -4.1441 -4.1441 -0.7108 -0.7108 -0.5435 -0.5435 3.7360 3.7360 3.7574 3.7574 3.7895 3.7895 3.8388 3.8388 4.2143 4.2143 4.2669 4.2669 4.2892 4.2892 4.3245 4.3245 4.3817 4.3817 4.3965 4.3965 5.1915 5.1915 5.5102 5.5102 6.3190 6.3190 6.4425 6.4425 7.0153 7.0153 7.1959 7.1959 7.3508 7.3508 10.1419 10.1419 10.4600 10.4600 11.0691 11.0691 11.3445 11.3446 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 0.1757 ( 6586 PWs) bands (ev): -19.3185 -19.3185 -19.3162 -19.3162 -6.2591 -6.2591 -6.2454 -6.2454 -4.5212 -4.5212 -4.5130 -4.5130 -4.2296 -4.2296 -4.1729 -4.1729 -0.6640 -0.6640 -0.5803 -0.5803 3.7445 3.7445 3.7649 3.7649 3.7953 3.7953 3.8223 3.8223 4.2315 4.2315 4.2523 4.2523 4.2863 4.2863 4.3114 4.3114 4.3473 4.3473 4.3733 4.3733 5.3040 5.3040 5.5148 5.5148 6.3067 6.3067 6.3507 6.3507 6.6218 6.6218 6.8549 6.8549 8.6021 8.6021 9.9244 9.9244 10.7231 10.7231 10.8077 10.8077 11.3233 11.3234 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 ( 6625 PWs) bands (ev): -19.3047 -19.3047 -19.3015 -19.3015 -6.3962 -6.3962 -6.3843 -6.3843 -4.7976 -4.7976 -4.7895 -4.7895 -4.2512 -4.2512 -4.1743 -4.1743 -0.0311 -0.0311 0.0548 0.0548 3.7447 3.7447 3.8057 3.8057 3.8216 3.8216 3.8872 3.8872 4.2334 4.2334 4.2788 4.2788 4.3320 4.3320 4.3774 4.3774 4.4181 4.4181 4.4304 4.4304 5.2318 5.2318 5.2830 5.2830 6.1470 6.1470 6.7531 6.7531 7.1415 7.1415 7.5541 7.5541 8.1349 8.1349 9.1381 9.1381 9.7705 9.7705 10.6736 10.6736 11.4337 11.4337 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 0.1757 ( 6610 PWs) bands (ev): -19.3039 -19.3039 -19.3023 -19.3023 -6.3934 -6.3934 -6.3875 -6.3875 -4.7962 -4.7962 -4.7922 -4.7922 -4.2311 -4.2311 -4.1927 -4.1927 -0.0049 -0.0049 0.0382 0.0382 3.7535 3.7535 3.7896 3.7896 3.8349 3.8349 3.8640 3.8640 4.2327 4.2327 4.2729 4.2729 4.3393 4.3393 4.3551 4.3551 4.3972 4.3972 4.4055 4.4055 5.2131 5.2131 5.3609 5.3609 6.1797 6.1797 6.5416 6.5416 7.2022 7.2022 7.4153 7.4153 8.5991 8.5991 9.3398 9.3398 10.1504 10.1504 10.3516 10.3516 11.0205 11.0205 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 ( 6617 PWs) bands (ev): -19.2924 -19.2924 -19.2908 -19.2908 -6.5110 -6.5110 -6.5057 -6.5057 -4.9616 -4.9616 -4.9577 -4.9577 -4.2342 -4.2342 -4.1970 -4.1970 0.4482 0.4482 0.4541 0.4541 3.7059 3.7059 3.8125 3.8125 3.8498 3.8498 3.9429 3.9429 4.1791 4.1791 4.3070 4.3070 4.3592 4.3592 4.4104 4.4104 4.4684 4.4684 4.5371 4.5371 5.3969 5.3969 5.5629 5.5629 6.1191 6.1191 6.3380 6.3380 7.8710 7.8710 8.2276 8.2276 8.7362 8.7362 8.8343 8.8343 9.3869 9.3869 9.4503 9.4503 10.7202 10.7202 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 0.9994 0.9994 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 0.1757 ( 6631 PWs) bands (ev): -19.2920 -19.2920 -19.2912 -19.2912 -6.5099 -6.5099 -6.5073 -6.5073 -4.9611 -4.9611 -4.9591 -4.9591 -4.2238 -4.2238 -4.2052 -4.2052 0.4540 0.4540 0.4569 0.4569 3.7577 3.7577 3.8160 3.8160 3.8497 3.8497 3.8990 3.8990 4.2239 4.2239 4.3228 4.3228 4.3640 4.3640 4.3851 4.3851 4.4343 4.4343 4.4416 4.4416 5.2874 5.2874 5.4570 5.4570 6.2518 6.2518 6.6001 6.6001 7.9388 7.9388 8.1027 8.1027 8.2829 8.2829 8.8860 8.8860 9.8033 9.8033 10.2123 10.2123 10.6863 10.6863 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 0.9249 0.9249 0.0001 0.0001 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 ( 6600 PWs) bands (ev): -19.3089 -19.3089 -19.3052 -19.3052 -6.3870 -6.3870 -6.3089 -6.3089 -4.8112 -4.8112 -4.6347 -4.6347 -4.2698 -4.2698 -4.1687 -4.1687 -0.2205 -0.2205 -0.0718 -0.0718 3.7407 3.7407 3.8043 3.8043 3.8211 3.8211 3.8563 3.8563 4.2406 4.2406 4.2971 4.2971 4.3076 4.3076 4.3338 4.3338 4.3975 4.3975 4.4286 4.4286 5.2240 5.2240 5.3170 5.3170 6.0638 6.0638 6.8430 6.8430 7.1211 7.1211 7.3364 7.3364 7.9388 7.9388 8.8783 8.8783 10.6589 10.6589 11.1602 11.1602 11.4111 11.4111 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 0.9252 0.9252 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1757 ( 6609 PWs) bands (ev): -19.3080 -19.3080 -19.3061 -19.3061 -6.3866 -6.3866 -6.3096 -6.3096 -4.8119 -4.8119 -4.6356 -4.6356 -4.2513 -4.2513 -4.1859 -4.1859 -0.1980 -0.1980 -0.0847 -0.0847 3.7541 3.7541 3.7798 3.7798 3.8324 3.8324 3.8412 3.8412 4.2377 4.2377 4.2736 4.2736 4.2987 4.2987 4.3313 4.3313 4.3911 4.3911 4.4078 4.4078 5.2757 5.2757 5.3289 5.3289 6.1893 6.1893 6.5064 6.5064 7.0012 7.0012 7.2035 7.2035 8.7853 8.7853 9.1732 9.1732 10.3884 10.3884 10.5072 10.5072 11.1366 11.1366 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 ( 6613 PWs) bands (ev): -19.2953 -19.2953 -19.2931 -19.2931 -6.5505 -6.5505 -6.3859 -6.3859 -5.0978 -5.0978 -4.7602 -4.7602 -4.2854 -4.2854 -4.1887 -4.1887 0.2963 0.2963 0.5049 0.5049 3.7344 3.7344 3.7978 3.7978 3.8391 3.8391 3.9244 3.9244 4.1977 4.1977 4.2835 4.2835 4.3507 4.3507 4.4008 4.4008 4.4298 4.4298 4.5125 4.5125 5.3774 5.3774 5.4650 5.4650 6.1178 6.1178 6.5764 6.5764 7.6140 7.6140 7.8227 7.8227 8.0029 8.0029 8.7055 8.7055 9.9043 9.9043 10.5174 10.5175 10.7437 10.7437 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 0.1000 0.1000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1757 ( 6601 PWs) bands (ev): -19.2948 -19.2948 -19.2936 -19.2936 -6.5508 -6.5508 -6.3861 -6.3861 -5.0983 -5.0983 -4.7607 -4.7607 -4.2788 -4.2788 -4.1932 -4.1932 0.3025 0.3025 0.5082 0.5082 3.7585 3.7585 3.7936 3.7936 3.8459 3.8459 3.8951 3.8951 4.2284 4.2284 4.2837 4.2837 4.3381 4.3381 4.3851 4.3851 4.4198 4.4198 4.4684 4.4684 5.2887 5.2887 5.4019 5.4019 6.3194 6.3194 6.5812 6.5812 7.4127 7.4127 7.6581 7.6581 8.4143 8.4143 9.0307 9.0307 9.7599 9.7599 10.4434 10.4434 10.8176 10.8176 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 ( 6616 PWs) bands (ev): -19.2890 -19.2890 -19.2878 -19.2878 -6.6222 -6.6222 -6.4216 -6.4216 -5.2071 -5.2071 -4.8103 -4.8103 -4.2903 -4.2903 -4.1951 -4.1951 0.5015 0.5015 0.7505 0.7505 3.7185 3.7185 3.8132 3.8132 3.8429 3.8429 3.9338 3.9338 4.1790 4.1790 4.3045 4.3045 4.3613 4.3613 4.4057 4.4057 4.4572 4.4572 4.5326 4.5326 5.5879 5.5879 5.9021 5.9021 5.9511 5.9511 6.4845 6.4845 7.5411 7.5411 7.6800 7.6800 8.2675 8.2675 9.1748 9.1748 9.4706 9.4706 10.1722 10.1722 10.4994 10.4995 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 0.1757 ( 6621 PWs) bands (ev): -19.2888 -19.2888 -19.2880 -19.2880 -6.6224 -6.6224 -6.4218 -6.4218 -5.2076 -5.2076 -4.8106 -4.8106 -4.2882 -4.2882 -4.1951 -4.1951 0.5061 0.5061 0.7549 0.7549 3.7488 3.7488 3.8036 3.8036 3.8573 3.8573 3.9149 3.9149 4.2111 4.2111 4.2997 4.2997 4.3664 4.3664 4.4035 4.4035 4.4327 4.4327 4.4896 4.4896 5.4173 5.4173 5.5831 5.5831 6.3148 6.3148 6.7313 6.7313 7.3294 7.3294 7.5891 7.5891 8.6268 8.6268 9.1618 9.1618 9.7205 9.7205 10.1619 10.1619 10.2383 10.2384 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 ( 6620 PWs) bands (ev): -19.2876 -19.2876 -19.2864 -19.2864 -6.6634 -6.6634 -6.3630 -6.3630 -5.3335 -5.3335 -4.7372 -4.7372 -4.3493 -4.3493 -4.1975 -4.1975 0.5630 0.5630 0.9264 0.9264 3.7517 3.7517 3.7982 3.7982 3.8346 3.8346 3.9138 3.9138 4.2005 4.2005 4.2724 4.2724 4.3622 4.3622 4.4065 4.4065 4.4446 4.4446 4.5033 4.5033 5.8227 5.8227 5.9176 5.9176 6.3942 6.3942 6.5272 6.5272 6.8475 6.8475 7.1895 7.1895 7.9484 7.9484 9.3980 9.3980 9.6916 9.6916 10.0567 10.0567 10.1899 10.1899 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 0.8587 0.8587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1757 ( 6609 PWs) bands (ev): -19.2875 -19.2875 -19.2865 -19.2865 -6.6636 -6.6636 -6.3631 -6.3631 -5.3341 -5.3341 -4.7374 -4.7374 -4.3481 -4.3481 -4.1969 -4.1969 0.5682 0.5682 0.9313 0.9313 3.7368 3.7368 3.7689 3.7689 3.8796 3.8796 3.9231 3.9231 4.1922 4.1922 4.2758 4.2758 4.3687 4.3687 4.4253 4.4253 4.4461 4.4461 4.5067 4.5067 5.6146 5.6146 5.7185 5.7185 6.4188 6.4188 6.5975 6.5975 6.8938 6.8938 7.2661 7.2661 8.4147 8.4147 9.2935 9.2935 9.8596 9.8596 9.9546 9.9546 10.0961 10.0961 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 7.9730 ev ! total energy = -333.75925869 Ry Harris-Foulkes estimate = -333.75925869 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -59.72989839 Ry hartree contribution = 63.77586091 Ry xc contribution = -110.28238463 Ry ewald contribution = -227.52268448 Ry smearing contrib. (-TS) = -0.00015210 Ry convergence has been achieved in 8 iterations Writing output data file BaAgSb.save init_run : 1.21s CPU 1.32s WALL ( 1 calls) electrons : 29.86s CPU 30.25s WALL ( 1 calls) Called by init_run: wfcinit : 0.84s CPU 0.86s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 24.27s CPU 24.59s WALL ( 9 calls) sum_band : 4.46s CPU 4.48s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 1.16s CPU 1.19s WALL ( 9 calls) mix_rho : 0.02s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.10s WALL ( 304 calls) cegterg : 22.72s CPU 22.98s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.98s CPU 0.96s WALL ( 144 calls) addusdens : 0.80s CPU 0.81s WALL ( 9 calls) Called by *egterg: h_psi : 14.37s CPU 14.56s WALL ( 737 calls) s_psi : 1.16s CPU 1.27s WALL ( 737 calls) g_psi : 0.02s CPU 0.04s WALL ( 577 calls) cdiaghg : 5.32s CPU 5.42s WALL ( 705 calls) cegterg:over : 0.90s CPU 0.82s WALL ( 577 calls) cegterg:upda : 0.79s CPU 0.76s WALL ( 577 calls) cegterg:last : 0.18s CPU 0.22s WALL ( 144 calls) cdiaghg:chol : 0.32s CPU 0.32s WALL ( 705 calls) cdiaghg:inve : 0.23s CPU 0.21s WALL ( 705 calls) cdiaghg:para : 0.33s CPU 0.34s WALL ( 1410 calls) Called by h_psi: h_psi:vloc : 11.72s CPU 11.97s WALL ( 737 calls) h_psi:vnl : 2.58s CPU 2.53s WALL ( 737 calls) add_vuspsi : 1.33s CPU 1.36s WALL ( 737 calls) General routines calbec : 1.62s CPU 1.56s WALL ( 881 calls) fft : 0.10s CPU 0.09s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 13.00s CPU 13.21s WALL ( 118872 calls) interpolate : 0.04s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 4.34s CPU 4.32s WALL ( 119217 calls) PWSCF : 34.96s CPU 36.49s WALL This run was terminated on: 18:15:47 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=