Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:28:35 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 65 25 7 5017 1234 188 Max 66 26 9 5028 1268 198 Sum 2347 931 265 180757 45127 6831 bravais-lattice index = 14 lattice parameter (alat) = 8.9688 a.u. unit-cell volume = 1225.2761 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 424.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.968829 celldm(2)= 1.000000 celldm(3)= 1.961084 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 1.961084 ) 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 0.509922 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Sb 5.00 121.76000 Sb( 1.00) Au 11.00 196.96660 Au( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9805419 ) 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 ) ( 0.9805419 ) 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 ) ( -0.9805419 ) 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 ) ( -0.9805419 ) 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 ) ( 0.9805419 ) 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 ) ( 0.9805419 ) 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 ) ( 0.9805419 ) 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 ) ( -0.9805419 ) 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 ) ( 0.9805419 ) 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 ) ( 0.9805419 ) 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 ) ( -0.9805419 ) 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 ) ( -0.9805419 ) 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 0.1699740), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1699740), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1699740), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1699740), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1699740), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1699740), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1699740), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1699740), 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: 180757 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 45127 G-vectors FFT dimensions: ( 40, 40, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 334, 62) NL pseudopotentials 0.52 Mb ( 167, 206) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 5021) G-vector shells 0.02 Mb ( 2383) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.26 Mb ( 334, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.39 Mb ( 206, 2, 62) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 51.96453, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 49.1 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.04E-04, avg # of iterations = 2.2 total cpu time spent up to now is 11.6 secs total energy = -335.78399338 Ry Harris-Foulkes estimate = -336.09730975 Ry estimated scf accuracy < 0.40837222 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.85E-04, avg # of iterations = 3.9 total cpu time spent up to now is 15.6 secs total energy = -335.89029302 Ry Harris-Foulkes estimate = -336.19764041 Ry estimated scf accuracy < 0.62442123 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.85E-04, avg # of iterations = 2.3 total cpu time spent up to now is 18.9 secs total energy = -335.99685318 Ry Harris-Foulkes estimate = -335.99873511 Ry estimated scf accuracy < 0.00465393 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.95E-06, avg # of iterations = 8.2 total cpu time spent up to now is 24.1 secs total energy = -336.00516101 Ry Harris-Foulkes estimate = -336.00676727 Ry estimated scf accuracy < 0.00571662 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.95E-06, avg # of iterations = 2.4 total cpu time spent up to now is 27.0 secs total energy = -336.00487105 Ry Harris-Foulkes estimate = -336.00540991 Ry estimated scf accuracy < 0.00169049 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.25E-06, avg # of iterations = 8.0 total cpu time spent up to now is 31.2 secs total energy = -336.00506481 Ry Harris-Foulkes estimate = -336.00511607 Ry estimated scf accuracy < 0.00011497 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-07, avg # of iterations = 4.1 total cpu time spent up to now is 35.2 secs total energy = -336.00510336 Ry Harris-Foulkes estimate = -336.00510472 Ry estimated scf accuracy < 0.00000331 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-09, avg # of iterations = 3.8 total cpu time spent up to now is 38.9 secs total energy = -336.00510407 Ry Harris-Foulkes estimate = -336.00510426 Ry estimated scf accuracy < 0.00000036 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-10, avg # of iterations = 3.4 total cpu time spent up to now is 42.6 secs total energy = -336.00510418 Ry Harris-Foulkes estimate = -336.00510419 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-11, avg # of iterations = 2.5 total cpu time spent up to now is 45.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5653 PWs) bands (ev): -18.5730 -18.5730 -18.5615 -18.5615 -5.2964 -5.2964 -5.1911 -5.1911 -3.5445 -3.5445 -3.1888 -3.1888 -3.1470 -3.1470 -3.1123 -3.1123 -0.8292 -0.8292 -0.0211 -0.0211 3.3210 3.3210 3.4535 3.4535 4.0665 4.0665 4.2259 4.2259 4.2546 4.2546 4.4058 4.4058 5.2991 5.2991 5.4432 5.4432 5.5052 5.5052 5.8145 5.8145 5.9744 5.9744 8.3916 8.3916 8.9553 8.9553 9.1605 9.1605 9.2850 9.2850 9.3474 9.3474 9.7939 9.7939 10.1721 10.1721 10.5290 10.5290 11.3331 11.3331 11.3367 11.3367 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 0.9996 0.9996 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 0.1700 ( 5652 PWs) bands (ev): -18.5701 -18.5701 -18.5644 -18.5644 -5.2682 -5.2682 -5.2155 -5.2155 -3.4741 -3.4741 -3.2997 -3.2997 -3.1384 -3.1384 -3.1211 -3.1211 -0.6150 -0.6150 -0.2151 -0.2151 3.3539 3.3539 3.4202 3.4202 4.1000 4.1000 4.1883 4.1883 4.2718 4.2718 4.3606 4.3606 5.3473 5.3473 5.4500 5.4500 5.4682 5.4682 5.5702 5.5702 6.6457 6.6457 7.6995 7.6995 9.1211 9.1211 9.3252 9.3252 9.3435 9.3435 9.3920 9.3920 9.5160 9.5160 9.8079 9.8079 11.1418 11.1418 11.5568 11.5568 11.6179 11.6179 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 0.9999 0.9999 0.9997 0.9997 0.9899 0.9899 0.0107 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 5648 PWs) bands (ev): -18.5700 -18.5700 -18.5589 -18.5589 -5.2956 -5.2956 -5.2085 -5.2085 -3.5220 -3.5220 -3.2315 -3.2315 -3.1778 -3.1778 -3.1469 -3.1469 -0.6326 -0.6326 -0.0419 -0.0419 3.4032 3.4032 3.4570 3.4570 4.0812 4.0812 4.1711 4.1711 4.3448 4.3448 4.4032 4.4032 5.2988 5.2988 5.3576 5.3576 5.4821 5.4821 5.7571 5.7571 6.4482 6.4482 7.5583 7.5583 7.9874 7.9874 8.3019 8.3019 8.9178 8.9178 9.1207 9.1207 10.2540 10.2540 10.7572 10.7572 10.9299 10.9299 11.3205 11.3205 12.0531 12.0531 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 0.1700 ( 5632 PWs) bands (ev): -18.5673 -18.5673 -18.5617 -18.5617 -5.2721 -5.2721 -5.2285 -5.2285 -3.4594 -3.4594 -3.3113 -3.3113 -3.1782 -3.1782 -3.1581 -3.1581 -0.4729 -0.4729 -0.1794 -0.1794 3.4131 3.4131 3.4403 3.4403 4.1032 4.1032 4.1511 4.1511 4.3388 4.3388 4.3740 4.3740 5.3055 5.3055 5.3379 5.3379 5.5252 5.5252 5.6477 5.6477 6.9037 6.9037 7.5664 7.5664 7.7869 7.7869 8.0562 8.0562 8.9776 8.9776 9.0782 9.0782 10.4188 10.4188 10.7676 10.7676 11.0339 11.0339 11.3892 11.3892 11.8946 11.8947 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 ( 5640 PWs) bands (ev): -18.5634 -18.5634 -18.5531 -18.5531 -5.2978 -5.2978 -5.2483 -5.2483 -3.4713 -3.4713 -3.3593 -3.3593 -3.2170 -3.2170 -3.1844 -3.1844 -0.2123 -0.2123 -0.0404 -0.0404 3.4875 3.4875 3.6011 3.6011 4.0702 4.0702 4.1172 4.1172 4.3874 4.3874 4.5398 4.5398 5.2121 5.2121 5.3026 5.3026 5.5417 5.5417 5.7114 5.7114 6.2372 6.2372 6.5901 6.5901 7.3008 7.3008 8.0361 8.0361 8.2353 8.2353 8.5190 8.5190 10.1181 10.1181 10.4868 10.4868 11.1894 11.1894 11.9414 11.9414 12.5740 12.5740 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 0.1700 ( 5634 PWs) bands (ev): -18.5608 -18.5608 -18.5557 -18.5557 -5.2840 -5.2840 -5.2593 -5.2593 -3.4318 -3.4318 -3.3691 -3.3691 -3.2285 -3.2285 -3.2177 -3.2177 -0.1594 -0.1594 -0.0737 -0.0737 3.5113 3.5113 3.5684 3.5684 4.0843 4.0843 4.1076 4.1076 4.4107 4.4107 4.4841 4.4841 5.2343 5.2343 5.2773 5.2773 5.5888 5.5888 5.6756 5.6756 6.2893 6.2893 6.4522 6.4522 7.6269 7.6269 8.0712 8.0712 8.1871 8.1871 8.3984 8.3984 10.1927 10.1927 10.3553 10.3553 11.1982 11.1982 11.7056 11.7056 12.3817 12.3817 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 ( 5640 PWs) bands (ev): -18.5581 -18.5581 -18.5483 -18.5483 -5.3035 -5.3035 -5.2809 -5.2809 -3.4548 -3.4548 -3.4289 -3.4289 -3.2557 -3.2557 -3.1870 -3.1870 -0.1071 -0.1071 0.2453 0.2453 3.6265 3.6265 3.7863 3.7863 4.0243 4.0243 4.0541 4.0541 4.2393 4.2393 4.6889 4.6889 5.1626 5.1626 5.3058 5.3058 5.4673 5.4673 5.6165 5.6165 5.6874 5.6874 5.8303 5.8303 7.3421 7.3421 8.0120 8.0120 8.1283 8.1283 8.3696 8.3696 9.6928 9.6928 9.9095 9.9095 11.6887 11.6887 12.5420 12.5420 12.6981 12.6982 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 0.1700 ( 5645 PWs) bands (ev): -18.5557 -18.5557 -18.5508 -18.5508 -5.2965 -5.2965 -5.2852 -5.2852 -3.4364 -3.4364 -3.4209 -3.4209 -3.2592 -3.2592 -3.2221 -3.2221 -0.0182 -0.0182 0.1579 0.1579 3.6882 3.6882 3.7657 3.7657 4.0297 4.0297 4.0458 4.0458 4.3261 4.3261 4.5533 4.5533 5.2011 5.2011 5.2674 5.2674 5.5225 5.5225 5.6214 5.6214 5.6645 5.6645 5.7478 5.7478 7.5178 7.5178 7.9052 7.9052 8.2128 8.2128 8.3727 8.3727 9.8030 9.8030 9.9889 9.9889 11.3253 11.3253 11.3912 11.3912 13.2099 13.2099 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 ( 5633 PWs) bands (ev): -18.5653 -18.5653 -18.5547 -18.5547 -5.2966 -5.2966 -5.2369 -5.2369 -3.4840 -3.4840 -3.3206 -3.3206 -3.2014 -3.2014 -3.1896 -3.1896 -0.3166 -0.3166 -0.0570 -0.0570 3.4626 3.4626 3.5428 3.5428 4.0943 4.0943 4.1164 4.1164 4.4173 4.4173 4.4739 4.4739 5.2441 5.2441 5.3062 5.3062 5.5361 5.5361 5.7127 5.7127 6.6394 6.6394 6.8576 6.8576 7.0583 7.0583 8.2099 8.2099 8.2186 8.2186 8.5154 8.5154 10.6087 10.6087 10.7495 10.7495 11.0804 11.0804 11.5941 11.5941 12.3078 12.3078 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 0.1700 ( 5626 PWs) bands (ev): -18.5626 -18.5626 -18.5573 -18.5573 -5.2801 -5.2801 -5.2503 -5.2503 -3.4364 -3.4364 -3.3445 -3.3445 -3.2198 -3.2198 -3.2123 -3.2123 -0.2408 -0.2408 -0.1111 -0.1111 3.4780 3.4780 3.5206 3.5206 4.0962 4.0962 4.1097 4.1097 4.4165 4.4165 4.4479 4.4479 5.2474 5.2474 5.2864 5.2864 5.5801 5.5801 5.6717 5.6717 6.6834 6.6834 6.8199 6.8199 7.3184 7.3184 7.8604 7.8604 8.3704 8.3704 8.5926 8.5926 10.4439 10.4439 10.9962 10.9962 11.1951 11.1951 11.3314 11.3314 11.7718 11.7718 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 5639 PWs) bands (ev): -18.5593 -18.5593 -18.5494 -18.5494 -5.3017 -5.3017 -5.2719 -5.2719 -3.4406 -3.4406 -3.4103 -3.4103 -3.2592 -3.2592 -3.2055 -3.2055 -0.0559 -0.0559 0.1049 0.1049 3.5413 3.5413 3.7054 3.7054 4.0363 4.0363 4.1197 4.1197 4.4133 4.4133 4.5809 4.5809 5.1766 5.1766 5.3119 5.3119 5.5563 5.5563 5.6638 5.6638 5.8799 5.8799 5.9306 5.9306 7.4689 7.4689 7.6677 7.6677 7.8560 7.8560 8.2757 8.2757 10.1140 10.1140 10.7325 10.7325 11.5836 11.5836 11.8197 11.8197 12.1343 12.1344 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 0.1700 ( 5637 PWs) bands (ev): -18.5568 -18.5568 -18.5519 -18.5519 -5.2929 -5.2929 -5.2781 -5.2781 -3.4171 -3.4171 -3.3989 -3.3989 -3.2693 -3.2693 -3.2417 -3.2417 -0.0130 -0.0130 0.0720 0.0720 3.5857 3.5857 3.6735 3.6735 4.0322 4.0322 4.1124 4.1124 4.4506 4.4506 4.5460 4.5460 5.1727 5.1727 5.2930 5.2930 5.5953 5.5953 5.6623 5.6623 5.8751 5.8751 5.9104 5.9104 7.3891 7.3891 7.5713 7.5713 8.1547 8.1547 8.3406 8.3406 10.0419 10.0419 10.3939 10.3939 11.5551 11.5551 11.7941 11.7941 12.4690 12.4690 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 ( 5620 PWs) bands (ev): -18.5566 -18.5566 -18.5470 -18.5470 -5.3052 -5.3052 -5.2874 -5.2874 -3.4542 -3.4542 -3.4165 -3.4165 -3.2791 -3.2791 -3.2118 -3.2118 -0.0300 -0.0300 0.2903 0.2903 3.6726 3.6726 3.8313 3.8313 3.8769 3.8769 4.2091 4.2091 4.2446 4.2446 4.6184 4.6184 5.1756 5.1756 5.2783 5.2783 5.4394 5.4394 5.6076 5.6076 5.7062 5.7062 5.7504 5.7504 7.1802 7.1802 7.3014 7.3014 8.1500 8.1500 8.4627 8.4627 9.7863 9.7863 10.5915 10.5915 11.6420 11.6420 11.9168 11.9168 13.1191 13.1192 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 0.1700 ( 5634 PWs) bands (ev): -18.5542 -18.5542 -18.5494 -18.5494 -5.2996 -5.2996 -5.2906 -5.2906 -3.4332 -3.4332 -3.4078 -3.4078 -3.2850 -3.2850 -3.2464 -3.2464 0.0487 0.0487 0.2127 0.2127 3.7125 3.7125 3.8088 3.8088 3.8754 3.8754 4.2150 4.2150 4.3152 4.3152 4.5323 4.5323 5.1779 5.1779 5.2701 5.2701 5.4908 5.4908 5.6339 5.6339 5.6666 5.6666 5.7263 5.7263 7.1490 7.1490 7.2767 7.2767 8.3181 8.3181 8.4683 8.4683 9.8568 9.8568 10.2146 10.2146 11.7456 11.7456 11.7886 11.7886 12.9193 12.9196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 5595 PWs) bands (ev): -18.5560 -18.5560 -18.5464 -18.5464 -5.3058 -5.3058 -5.2886 -5.2886 -3.4407 -3.4407 -3.3991 -3.3991 -3.3049 -3.3049 -3.2404 -3.2404 0.0888 0.0888 0.2274 0.2274 3.6696 3.6696 3.7320 3.7320 3.9006 3.9006 4.2510 4.2510 4.4548 4.4548 4.4999 4.4999 5.1709 5.1709 5.2661 5.2661 5.5789 5.5789 5.6121 5.6121 5.7136 5.7136 5.8495 5.8495 6.4237 6.4237 7.2538 7.2538 8.2865 8.2865 8.3436 8.3436 10.2273 10.2273 10.9245 10.9245 11.5709 11.5709 11.7225 11.7225 12.4831 12.4831 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 0.1700 ( 5623 PWs) bands (ev): -18.5536 -18.5536 -18.5488 -18.5488 -5.3004 -5.3004 -5.2917 -5.2917 -3.4159 -3.4159 -3.3797 -3.3797 -3.3211 -3.3211 -3.2775 -3.2775 0.1184 0.1184 0.2051 0.2051 3.6752 3.6752 3.7160 3.7160 3.9010 3.9010 4.2519 4.2519 4.4652 4.4652 4.5029 4.5029 5.1686 5.1686 5.2651 5.2651 5.5659 5.5659 5.6558 5.6558 5.7039 5.7039 5.8595 5.8595 6.5724 6.5724 6.9958 6.9958 8.3748 8.3748 8.4506 8.4506 10.0682 10.0682 10.3095 10.3095 11.9941 11.9941 12.4932 12.4932 12.8119 12.8119 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 9.4544 ev ! total energy = -336.00510418 Ry Harris-Foulkes estimate = -336.00510418 Ry estimated scf accuracy < 6.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -26.12186827 Ry hartree contribution = 47.18789736 Ry xc contribution = -128.85753345 Ry ewald contribution = -228.21359654 Ry smearing contrib. (-TS) = -0.00000329 Ry convergence has been achieved in 10 iterations Writing output data file BaSbAu.save init_run : 1.53s CPU 1.68s WALL ( 1 calls) electrons : 37.97s CPU 41.04s WALL ( 1 calls) Called by init_run: wfcinit : 0.83s CPU 0.85s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 29.62s CPU 29.94s WALL ( 11 calls) sum_band : 6.18s CPU 7.49s WALL ( 11 calls) v_of_rho : 0.11s CPU 0.10s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.10s WALL ( 11 calls) newd : 2.16s CPU 3.67s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.10s WALL ( 368 calls) cegterg : 27.89s CPU 28.09s WALL ( 176 calls) Called by sum_band: sum_band:bec : 1.19s CPU 1.17s WALL ( 176 calls) addusdens : 1.56s CPU 2.85s WALL ( 11 calls) Called by *egterg: h_psi : 17.76s CPU 17.83s WALL ( 940 calls) s_psi : 1.58s CPU 1.54s WALL ( 940 calls) g_psi : 0.05s CPU 0.04s WALL ( 748 calls) cdiaghg : 6.56s CPU 6.69s WALL ( 908 calls) cegterg:over : 1.00s CPU 0.96s WALL ( 748 calls) cegterg:upda : 0.75s CPU 0.82s WALL ( 748 calls) cegterg:last : 0.32s CPU 0.31s WALL ( 191 calls) cdiaghg:chol : 0.42s CPU 0.40s WALL ( 908 calls) cdiaghg:inve : 0.26s CPU 0.25s WALL ( 908 calls) cdiaghg:para : 0.37s CPU 0.42s WALL ( 1816 calls) Called by h_psi: h_psi:vloc : 14.71s CPU 14.75s WALL ( 940 calls) h_psi:vnl : 3.02s CPU 3.03s WALL ( 940 calls) add_vuspsi : 1.67s CPU 1.67s WALL ( 940 calls) General routines calbec : 1.79s CPU 1.81s WALL ( 1116 calls) fft : 0.32s CPU 0.32s WALL ( 335 calls) ffts : 0.01s CPU 0.02s WALL ( 88 calls) fftw : 15.51s CPU 15.63s WALL ( 148524 calls) interpolate : 0.08s CPU 0.07s WALL ( 88 calls) Parallel routines fft_scatter : 5.29s CPU 5.32s WALL ( 148947 calls) PWSCF : 43.34s CPU 47.68s WALL This run was terminated on: 13:29:23 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=