Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:15: 9 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 4.8 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 = 6.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.72E-05, avg # of iterations = 7.3 total cpu time spent up to now is 13.6 secs total energy = -334.33882564 Ry Harris-Foulkes estimate = -334.35156140 Ry estimated scf accuracy < 0.04241629 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-05, avg # of iterations = 2.9 total cpu time spent up to now is 16.7 secs total energy = -334.34069586 Ry Harris-Foulkes estimate = -334.35454677 Ry estimated scf accuracy < 0.02426118 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-05, avg # of iterations = 2.7 total cpu time spent up to now is 19.8 secs total energy = -334.34746560 Ry Harris-Foulkes estimate = -334.34961098 Ry estimated scf accuracy < 0.00517540 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.95E-06, avg # of iterations = 2.8 total cpu time spent up to now is 22.8 secs total energy = -334.34865396 Ry Harris-Foulkes estimate = -334.34882473 Ry estimated scf accuracy < 0.00048978 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.42E-07, avg # of iterations = 4.8 total cpu time spent up to now is 26.1 secs total energy = -334.34872449 Ry Harris-Foulkes estimate = -334.34872749 Ry estimated scf accuracy < 0.00000975 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 3.8 total cpu time spent up to now is 29.9 secs total energy = -334.34873103 Ry Harris-Foulkes estimate = -334.34873201 Ry estimated scf accuracy < 0.00000193 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-09, avg # of iterations = 3.2 total cpu time spent up to now is 32.8 secs total energy = -334.34873145 Ry Harris-Foulkes estimate = -334.34873144 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-11, avg # of iterations = 4.3 total cpu time spent up to now is 37.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6565 PWs) bands (ev): -19.4836 -19.4836 -19.4711 -19.4711 -6.1881 -6.1881 -6.0978 -6.0978 -4.3813 -4.3813 -4.0821 -4.0821 -4.0619 -4.0619 -4.0254 -4.0254 -1.0712 -1.0712 -0.3606 -0.3606 2.9946 2.9946 3.1093 3.1093 3.3182 3.3182 3.4486 3.4486 3.4959 3.4959 3.6359 3.6359 3.9320 3.9320 4.0316 4.0316 4.0560 4.0560 4.2784 4.2784 5.3002 5.3002 7.7665 7.7665 7.8186 7.8186 7.9957 7.9957 8.6983 8.6983 8.9692 8.9692 9.1921 9.1921 9.3880 9.3880 9.4270 9.4271 10.1398 10.1398 10.1862 10.1862 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 0.0000 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 0.1757 ( 6578 PWs) bands (ev): -19.4805 -19.4805 -19.4742 -19.4742 -6.1638 -6.1638 -6.1187 -6.1187 -4.3186 -4.3186 -4.1705 -4.1705 -4.0529 -4.0529 -4.0346 -4.0346 -0.8898 -0.8898 -0.5368 -0.5368 3.0234 3.0234 3.0807 3.0807 3.3506 3.3506 3.4154 3.4154 3.5230 3.5230 3.5906 3.5906 3.9616 3.9616 4.0235 4.0235 4.0597 4.0597 4.1597 4.1597 5.8418 5.8418 6.9463 6.9463 7.9707 7.9707 8.1660 8.1660 8.3638 8.3638 8.6145 8.6145 9.3432 9.3432 9.4083 9.4083 10.2915 10.2915 10.4165 10.4165 10.4775 10.4775 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): -19.4813 -19.4813 -19.4691 -19.4691 -6.1899 -6.1899 -6.1121 -6.1121 -4.3676 -4.3676 -4.1209 -4.1209 -4.0789 -4.0789 -4.0540 -4.0540 -0.9161 -0.9161 -0.3925 -0.3925 3.0657 3.0657 3.1156 3.1156 3.3852 3.3852 3.4474 3.4474 3.5292 3.5292 3.6153 3.6153 3.9401 3.9401 4.0011 4.0011 4.0613 4.0613 4.2673 4.2673 5.6311 5.6311 6.9708 6.9708 7.2725 7.2725 7.6677 7.6677 7.7982 7.7982 8.1475 8.1475 9.4132 9.4132 9.7483 9.7483 10.4358 10.4359 10.5113 10.5114 10.9920 10.9921 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 0.1757 ( 6586 PWs) bands (ev): -19.4783 -19.4783 -19.4722 -19.4722 -6.1688 -6.1688 -6.1299 -6.1299 -4.3105 -4.3105 -4.1805 -4.1805 -4.0854 -4.0854 -4.0654 -4.0654 -0.7782 -0.7782 -0.5173 -0.5173 3.0767 3.0767 3.1017 3.1017 3.3998 3.3998 3.4327 3.4327 3.5406 3.5406 3.5835 3.5835 3.9509 3.9509 3.9833 3.9833 4.0912 4.0912 4.1859 4.1859 6.0397 6.0397 6.7751 6.7751 7.1710 7.1710 7.5174 7.5174 7.8778 7.8778 8.0504 8.0504 9.6666 9.6666 10.1602 10.1602 10.2747 10.2747 10.4537 10.4537 10.7851 10.7852 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): -19.4762 -19.4762 -19.4646 -19.4646 -6.1960 -6.1960 -6.1446 -6.1446 -4.3381 -4.3381 -4.2263 -4.2263 -4.1123 -4.1123 -4.0825 -4.0825 -0.5959 -0.5959 -0.4177 -0.4177 3.1587 3.1587 3.2366 3.2366 3.4543 3.4543 3.4961 3.4961 3.5956 3.5956 3.6705 3.6705 3.9234 3.9234 3.9783 3.9783 4.1009 4.1009 4.2519 4.2519 5.6047 5.6047 6.0975 6.0975 6.3773 6.3773 7.1189 7.1189 7.4336 7.4336 7.6376 7.6376 9.1620 9.1620 9.7245 9.7245 10.2964 10.2964 11.3650 11.3650 11.6219 11.6220 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): -19.4733 -19.4733 -19.4675 -19.4675 -6.1817 -6.1817 -6.1560 -6.1560 -4.2972 -4.2972 -4.2329 -4.2329 -4.1250 -4.1250 -4.1171 -4.1171 -0.5431 -0.5431 -0.4542 -0.4542 3.1777 3.1777 3.2174 3.2174 3.4646 3.4646 3.4858 3.4858 3.6057 3.6057 3.6427 3.6427 3.9325 3.9325 3.9594 3.9594 4.1364 4.1364 4.2096 4.2096 5.6630 5.6630 5.8469 5.8469 6.8189 6.8189 7.1855 7.1855 7.3736 7.3736 7.5251 7.5251 9.3132 9.3132 9.4930 9.4930 10.4169 10.4169 10.9356 10.9357 11.4344 11.4344 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): -19.4722 -19.4722 -19.4609 -19.4609 -6.2031 -6.2031 -6.1712 -6.1712 -4.3255 -4.3255 -4.2946 -4.2946 -4.1477 -4.1477 -4.0844 -4.0844 -0.5409 -0.5409 -0.2097 -0.2097 3.3178 3.3178 3.3668 3.3668 3.4747 3.4747 3.4968 3.4968 3.6791 3.6791 3.8537 3.8537 3.9235 3.9235 3.9893 3.9893 4.0841 4.0841 4.2231 4.2231 4.6809 4.6809 5.3663 5.3663 6.5679 6.5679 7.0047 7.0047 7.2805 7.2805 7.5375 7.5375 8.8470 8.8470 9.1348 9.1348 10.9394 10.9394 11.8825 11.8826 11.9541 11.9542 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 0.1667 0.1667 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): -19.4694 -19.4694 -19.4637 -19.4637 -6.1937 -6.1937 -6.1778 -6.1778 -4.3022 -4.3022 -4.2855 -4.2855 -4.1544 -4.1544 -4.1210 -4.1210 -0.4576 -0.4576 -0.2921 -0.2921 3.3417 3.3417 3.3645 3.3645 3.4779 3.4779 3.4889 3.4889 3.7239 3.7239 3.8106 3.8106 3.9406 3.9406 3.9715 3.9715 4.1251 4.1251 4.1942 4.1942 4.7950 4.7950 5.1215 5.1215 6.7338 6.7338 7.0820 7.0820 7.2809 7.2809 7.4956 7.4956 9.0189 9.0189 9.1475 9.1475 10.5674 10.5674 10.6987 10.6987 12.1626 12.1626 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 0.2474-0.0000 ( 6600 PWs) bands (ev): -19.4777 -19.4777 -19.4658 -19.4658 -6.1940 -6.1940 -6.1353 -6.1353 -4.3449 -4.3449 -4.1946 -4.1946 -4.0986 -4.0986 -4.0867 -4.0867 -0.6673 -0.6673 -0.4306 -0.4306 3.1272 3.1272 3.1893 3.1893 3.4654 3.4654 3.4715 3.4715 3.5795 3.5795 3.6346 3.6346 3.9467 3.9467 3.9615 3.9615 4.0907 4.0907 4.2586 4.2586 6.1116 6.1116 6.1982 6.1982 6.2208 6.2208 7.3094 7.3094 7.3982 7.3982 7.5842 7.5842 9.6285 9.6285 9.9370 9.9370 10.3701 10.3701 10.6717 10.6717 11.4114 11.4114 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 0.1757 ( 6609 PWs) bands (ev): -19.4747 -19.4747 -19.4688 -19.4688 -6.1778 -6.1778 -6.1485 -6.1485 -4.2984 -4.2984 -4.2107 -4.2107 -4.1189 -4.1189 -4.1111 -4.1111 -0.5993 -0.5993 -0.4808 -0.4808 3.1412 3.1412 3.1766 3.1766 3.4618 3.4618 3.4653 3.4653 3.5842 3.5842 3.6169 3.6169 3.9415 3.9415 3.9531 3.9531 4.1270 4.1270 4.2080 4.2080 6.0578 6.0578 6.1362 6.1362 6.5842 6.5842 7.0930 7.0930 7.4918 7.4918 7.6313 7.6313 9.6147 9.6147 10.0795 10.0795 10.2009 10.2009 10.6159 10.6159 10.9328 10.9328 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): -19.4731 -19.4731 -19.4617 -19.4617 -6.2011 -6.2011 -6.1643 -6.1643 -4.3188 -4.3188 -4.2729 -4.2729 -4.1483 -4.1483 -4.0982 -4.0982 -0.4808 -0.4808 -0.3307 -0.3307 3.2212 3.2212 3.3303 3.3303 3.4725 3.4725 3.5375 3.5375 3.6632 3.6632 3.7934 3.7934 3.9160 3.9160 3.9768 3.9768 4.1127 4.1127 4.2521 4.2521 5.1056 5.1056 5.4388 5.4388 6.6779 6.6779 6.8310 6.8310 6.9302 6.9302 7.3909 7.3909 9.4781 9.4781 9.6865 9.6865 10.7486 10.7486 11.0346 11.0346 11.3029 11.3029 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 0.1757 ( 6601 PWs) bands (ev): -19.4702 -19.4702 -19.4646 -19.4646 -6.1906 -6.1906 -6.1721 -6.1721 -4.2888 -4.2888 -4.2630 -4.2630 -4.1605 -4.1605 -4.1365 -4.1365 -0.4407 -0.4407 -0.3615 -0.3615 3.2499 3.2499 3.3151 3.3151 3.4697 3.4697 3.5310 3.5310 3.6733 3.6733 3.7809 3.7809 3.9163 3.9163 3.9622 3.9622 4.1527 4.1527 4.2232 4.2232 5.1768 5.1768 5.3449 5.3449 6.6229 6.6229 6.6997 6.6997 7.2791 7.2791 7.4502 7.4502 9.3113 9.3113 9.5159 9.5159 10.6323 10.6323 10.9753 10.9753 11.6451 11.6451 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): -19.4710 -19.4710 -19.4599 -19.4599 -6.2049 -6.2049 -6.1771 -6.1771 -4.3179 -4.3179 -4.2958 -4.2958 -4.1671 -4.1671 -4.1031 -4.1031 -0.4824 -0.4824 -0.1921 -0.1921 3.3470 3.3470 3.3875 3.3875 3.4316 3.4316 3.6082 3.6082 3.7298 3.7298 3.8957 3.8957 3.9334 3.9334 3.9672 3.9672 4.0980 4.0980 4.2615 4.2615 4.6023 4.6023 5.1043 5.1043 6.4623 6.4623 6.5998 6.5998 7.1434 7.1434 7.5033 7.5033 9.2099 9.2099 9.5806 9.5806 10.8951 10.8951 11.1288 11.1288 12.1594 12.1610 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): -19.4683 -19.4683 -19.4627 -19.4627 -6.1968 -6.1968 -6.1826 -6.1826 -4.2967 -4.2967 -4.2803 -4.2803 -4.1765 -4.1765 -4.1405 -4.1405 -0.4111 -0.4111 -0.2626 -0.2626 3.3590 3.3590 3.3857 3.3857 3.4240 3.4240 3.6083 3.6083 3.7556 3.7556 3.8676 3.8676 3.9375 3.9375 3.9639 3.9639 4.1300 4.1300 4.2540 4.2540 4.7169 4.7169 4.9742 4.9742 6.4462 6.4462 6.5397 6.5397 7.3435 7.3435 7.4966 7.4966 9.1973 9.1973 9.3638 9.3638 10.9268 10.9268 11.0092 11.0092 12.0144 12.0144 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): -19.4705 -19.4705 -19.4594 -19.4594 -6.2054 -6.2054 -6.1788 -6.1788 -4.3032 -4.3032 -4.2898 -4.2898 -4.1859 -4.1859 -4.1242 -4.1242 -0.3787 -0.3787 -0.2635 -0.2635 3.3311 3.3311 3.3663 3.3663 3.4377 3.4377 3.6903 3.6903 3.7499 3.7499 3.8830 3.8830 3.8955 3.8955 3.9532 3.9532 4.1673 4.1673 4.3279 4.3279 4.8675 4.8675 4.9610 4.9610 5.7002 5.7002 6.6530 6.6530 7.3142 7.3142 7.3475 7.3475 9.6219 9.6219 10.2226 10.2226 10.5701 10.5701 10.7572 10.7572 11.5767 11.5767 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 0.1757 ( 6609 PWs) bands (ev): -19.4678 -19.4678 -19.4622 -19.4622 -6.1979 -6.1979 -6.1839 -6.1839 -4.2814 -4.2814 -4.2615 -4.2615 -4.2041 -4.2041 -4.1651 -4.1651 -0.3550 -0.3550 -0.2814 -0.2814 3.3366 3.3366 3.3530 3.3530 3.4361 3.4361 3.6817 3.6817 3.7599 3.7599 3.8580 3.8580 3.9246 3.9246 3.9459 3.9459 4.1713 4.1713 4.3350 4.3350 4.9027 4.9027 4.9542 4.9542 5.8764 5.8764 6.3624 6.3624 7.4087 7.4087 7.4259 7.4259 9.3923 9.3923 9.5672 9.5672 11.0459 11.0459 11.6066 11.6066 11.8637 11.8637 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 8.8251 ev ! total energy = -334.34873146 Ry Harris-Foulkes estimate = -334.34873147 Ry estimated scf accuracy < 7.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -62.25097531 Ry hartree contribution = 64.62883644 Ry xc contribution = -109.92567089 Ry ewald contribution = -226.80088489 Ry smearing contrib. (-TS) = -0.00003680 Ry convergence has been achieved in 8 iterations Writing output data file BaAgSb.save init_run : 1.23s CPU 1.31s WALL ( 1 calls) electrons : 31.97s CPU 32.43s WALL ( 1 calls) Called by init_run: wfcinit : 0.83s CPU 0.86s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 26.41s CPU 26.79s WALL ( 9 calls) sum_band : 4.44s CPU 4.47s WALL ( 9 calls) v_of_rho : 0.05s 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 : 1.15s CPU 1.17s WALL ( 9 calls) mix_rho : 0.02s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.11s WALL ( 304 calls) cegterg : 24.86s CPU 25.17s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.96s CPU 0.96s WALL ( 144 calls) addusdens : 0.79s CPU 0.80s WALL ( 9 calls) Called by *egterg: h_psi : 15.30s CPU 15.42s WALL ( 770 calls) s_psi : 1.35s CPU 1.36s WALL ( 770 calls) g_psi : 0.04s CPU 0.04s WALL ( 610 calls) cdiaghg : 6.24s CPU 6.37s WALL ( 738 calls) cegterg:over : 0.94s CPU 0.94s WALL ( 610 calls) cegterg:upda : 0.87s CPU 0.87s WALL ( 610 calls) cegterg:last : 0.24s CPU 0.23s WALL ( 145 calls) cdiaghg:chol : 0.36s CPU 0.37s WALL ( 738 calls) cdiaghg:inve : 0.26s CPU 0.25s WALL ( 738 calls) cdiaghg:para : 0.38s CPU 0.42s WALL ( 1476 calls) Called by h_psi: h_psi:vloc : 12.60s CPU 12.69s WALL ( 770 calls) h_psi:vnl : 2.67s CPU 2.68s WALL ( 770 calls) add_vuspsi : 1.48s CPU 1.45s WALL ( 770 calls) General routines calbec : 1.56s CPU 1.61s WALL ( 914 calls) fft : 0.10s CPU 0.08s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 13.75s CPU 13.88s WALL ( 125088 calls) interpolate : 0.04s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 4.61s CPU 4.52s WALL ( 125433 calls) PWSCF : 37.19s CPU 38.89s WALL This run was terminated on: 18:15:48 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=