Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:28:27 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 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 56 22 6 4174 1032 158 Max 57 23 7 4185 1053 165 Sum 2029 805 235 150411 37499 5767 bravais-lattice index = 14 lattice parameter (alat) = 8.3276 a.u. unit-cell volume = 1021.2212 (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)= 8.327644 celldm(2)= 1.000000 celldm(3)= 2.041844 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.041844 ) 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 0.489753 ) 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 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 PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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) Au 11.00 196.96660 Au( 1.00) P 5.00 30.97380 P( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0209222 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0209222 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0209222 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0209222 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0209222 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0209222 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0209222 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0209222 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0209222 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0209222 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0209222 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0209222 ) 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 0.1632511), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1632511), wk = 0.0816327 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1632511), wk = 0.0816327 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1632511), wk = 0.0816327 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1632511), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1632511), wk = 0.1632653 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1632511), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1632511), 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: 150411 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 37499 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 280, 62) NL pseudopotentials 0.44 Mb ( 140, 206) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.03 Mb ( 4178) G-vector shells 0.02 Mb ( 1989) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.06 Mb ( 280, 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 51.96539, 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: 45.8 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 7.8 secs total energy = -323.86506344 Ry Harris-Foulkes estimate = -324.38888592 Ry estimated scf accuracy < 0.66152119 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-03, avg # of iterations = 3.6 total cpu time spent up to now is 11.0 secs total energy = -324.08186988 Ry Harris-Foulkes estimate = -324.57399121 Ry estimated scf accuracy < 1.00250871 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-03, avg # of iterations = 2.0 total cpu time spent up to now is 13.6 secs total energy = -324.24993444 Ry Harris-Foulkes estimate = -324.25425773 Ry estimated scf accuracy < 0.00865816 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.67E-05, avg # of iterations = 5.8 total cpu time spent up to now is 17.8 secs total energy = -324.26235181 Ry Harris-Foulkes estimate = -324.26512378 Ry estimated scf accuracy < 0.01010925 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-05, avg # of iterations = 1.3 total cpu time spent up to now is 20.0 secs total energy = -324.26205929 Ry Harris-Foulkes estimate = -324.26282071 Ry estimated scf accuracy < 0.00299139 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-06, avg # of iterations = 2.2 total cpu time spent up to now is 22.5 secs total energy = -324.26218631 Ry Harris-Foulkes estimate = -324.26238392 Ry estimated scf accuracy < 0.00049605 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 9.54E-07, avg # of iterations = 4.4 total cpu time spent up to now is 25.7 secs total energy = -324.26226856 Ry Harris-Foulkes estimate = -324.26227999 Ry estimated scf accuracy < 0.00001978 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-08, avg # of iterations = 4.2 total cpu time spent up to now is 29.1 secs total energy = -324.26227856 Ry Harris-Foulkes estimate = -324.26228246 Ry estimated scf accuracy < 0.00000918 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 2.0 total cpu time spent up to now is 31.6 secs total energy = -324.26227946 Ry Harris-Foulkes estimate = -324.26227967 Ry estimated scf accuracy < 0.00000042 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-10, avg # of iterations = 4.0 total cpu time spent up to now is 35.1 secs total energy = -324.26227973 Ry Harris-Foulkes estimate = -324.26227976 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-10, avg # of iterations = 2.2 total cpu time spent up to now is 37.5 secs total energy = -324.26227973 Ry Harris-Foulkes estimate = -324.26227973 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-11, avg # of iterations = 3.0 total cpu time spent up to now is 40.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4721 PWs) bands (ev): -17.0992 -17.0992 -17.0792 -17.0792 -3.9122 -3.9122 -3.6878 -3.6878 -2.3085 -2.3085 -1.7056 -1.7056 -1.6293 -1.6293 -1.5806 -1.5806 -0.4353 -0.4353 0.7108 0.7108 4.1111 4.1111 4.3040 4.3040 5.0029 5.0029 5.0119 5.0119 5.2334 5.2334 5.2653 5.2653 6.2306 6.2306 6.3185 6.3185 6.5136 6.5136 6.8036 6.8036 7.0087 7.0087 9.1784 9.1784 10.3482 10.3482 10.3657 10.3657 10.4301 10.4301 10.7972 10.7972 11.1216 11.1216 11.1438 11.1438 11.9046 11.9046 12.9771 12.9775 13.0558 13.0558 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 0.2760 0.2760 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 0.1633 ( 4697 PWs) bands (ev): -17.0942 -17.0942 -17.0842 -17.0842 -3.8512 -3.8512 -3.7385 -3.7385 -2.2185 -2.2185 -1.9442 -1.9442 -1.6173 -1.6173 -1.5930 -1.5930 -0.0723 -0.0723 0.4737 0.4737 4.1586 4.1586 4.2550 4.2550 5.0502 5.0502 5.0649 5.0649 5.1780 5.1780 5.1782 5.1782 6.2962 6.2962 6.3647 6.3647 6.4371 6.4371 6.5192 6.5192 7.6699 7.6699 8.6195 8.6195 10.5271 10.5271 10.5272 10.5272 10.6184 10.6184 10.7567 10.7567 10.8903 10.8903 10.9196 10.9196 12.2935 12.2935 13.1951 13.1951 13.2811 13.2811 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 0.8824 0.8824 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 4709 PWs) bands (ev): -17.0915 -17.0915 -17.0725 -17.0725 -3.8988 -3.8988 -3.7251 -3.7251 -2.2790 -2.2790 -1.8150 -1.8150 -1.6876 -1.6876 -1.6488 -1.6488 -0.1695 -0.1695 0.6143 0.6143 4.2334 4.2334 4.3018 4.3018 5.0323 5.0323 5.0507 5.0507 5.2390 5.2390 5.2883 5.2883 6.2381 6.2381 6.3078 6.3078 6.3896 6.3896 6.7317 6.7317 7.5915 7.5915 8.8351 8.8351 9.0951 9.0951 9.2793 9.2793 10.1768 10.1768 10.3529 10.3529 11.5068 11.5068 12.1503 12.1503 12.2802 12.2802 12.7746 12.7746 13.6136 13.6136 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 0.1633 ( 4709 PWs) bands (ev): -17.0868 -17.0868 -17.0773 -17.0773 -3.8508 -3.8508 -3.7637 -3.7637 -2.1966 -2.1966 -1.9687 -1.9687 -1.6921 -1.6921 -1.6649 -1.6649 0.0752 0.0752 0.4556 0.4556 4.2457 4.2457 4.2799 4.2799 5.0530 5.0530 5.0626 5.0626 5.2171 5.2171 5.2374 5.2374 6.2365 6.2365 6.2818 6.2818 6.4617 6.4617 6.6260 6.6260 7.9873 7.9873 8.6409 8.6409 9.0391 9.0391 9.2427 9.2427 10.2376 10.2376 10.3264 10.3264 11.6842 11.6842 12.0731 12.0731 12.2083 12.2083 12.7862 12.7862 13.2565 13.2565 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 ( 4691 PWs) bands (ev): -17.0743 -17.0743 -17.0575 -17.0575 -3.8866 -3.8866 -3.8125 -3.8125 -2.1927 -2.1927 -2.0460 -2.0460 -1.7815 -1.7815 -1.6995 -1.6995 0.2722 0.2722 0.4715 0.4715 4.3342 4.3342 4.5174 4.5174 4.9876 4.9876 5.0913 5.0913 5.2973 5.2973 5.5071 5.5071 6.1097 6.1097 6.2751 6.2751 6.4661 6.4661 6.6840 6.6840 7.4175 7.4175 7.8528 7.8528 8.5592 8.5592 9.0478 9.0478 9.2045 9.2045 9.7244 9.7244 11.4999 11.4999 11.7805 11.7805 12.5878 12.5878 13.3853 13.3854 13.7285 13.7286 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 0.1633 ( 4700 PWs) bands (ev): -17.0701 -17.0701 -17.0617 -17.0617 -3.8644 -3.8644 -3.8274 -3.8274 -2.1452 -2.1452 -2.0652 -2.0652 -1.7915 -1.7915 -1.7576 -1.7576 0.3427 0.3427 0.4411 0.4411 4.3752 4.3752 4.4672 4.4672 5.0195 5.0195 5.0706 5.0706 5.3341 5.3341 5.4360 5.4360 6.1498 6.1498 6.2269 6.2269 6.5445 6.5445 6.6561 6.6561 7.4650 7.4650 7.6683 7.6683 8.8030 8.8030 9.0405 9.0405 9.3244 9.3244 9.5844 9.5844 11.5026 11.5026 11.6738 11.6738 12.5165 12.5165 13.0334 13.0334 13.6855 13.6856 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 ( 4701 PWs) bands (ev): -17.0604 -17.0604 -17.0454 -17.0454 -3.8947 -3.8947 -3.8857 -3.8857 -2.1867 -2.1867 -2.1132 -2.1132 -1.8397 -1.8397 -1.7046 -1.7046 0.2314 0.2314 0.7371 0.7371 4.5190 4.5190 4.7342 4.7342 5.0176 5.0176 5.0255 5.0255 5.2064 5.2064 5.7512 5.7512 6.0493 6.0493 6.3150 6.3150 6.4321 6.4321 6.5670 6.5670 6.8203 6.8203 6.9444 6.9444 8.3654 8.3654 9.0874 9.0874 9.2102 9.2102 9.5426 9.5426 10.8071 10.8071 11.3333 11.3333 13.1745 13.1745 13.7910 13.7910 13.9939 13.9939 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 0.1558 0.1558 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1633 ( 4685 PWs) bands (ev): -17.0566 -17.0566 -17.0491 -17.0491 -3.8892 -3.8892 -3.8848 -3.8848 -2.1627 -2.1627 -2.1223 -2.1223 -1.8312 -1.8312 -1.7597 -1.7597 0.3628 0.3628 0.6146 0.6146 4.6043 4.6043 4.7098 4.7098 5.0189 5.0189 5.0272 5.0272 5.3167 5.3167 5.5999 5.5999 6.1132 6.1132 6.2364 6.2364 6.5129 6.5129 6.6230 6.6230 6.7422 6.7422 6.8008 6.8008 8.5672 8.5672 8.9862 8.9862 9.2492 9.2492 9.4867 9.4867 11.0132 11.0132 11.3429 11.3429 12.8551 12.8551 12.9714 12.9714 14.6692 14.6693 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 ( 4715 PWs) bands (ev): -17.0791 -17.0791 -17.0617 -17.0617 -3.8873 -3.8873 -3.7864 -3.7864 -2.2167 -2.2167 -1.9830 -1.9830 -1.7531 -1.7531 -1.7109 -1.7109 0.1886 0.1886 0.4820 0.4820 4.2948 4.2948 4.4412 4.4412 5.0350 5.0350 5.0615 5.0615 5.3086 5.3086 5.4188 5.4188 6.1739 6.1739 6.2530 6.2530 6.4755 6.4755 6.6631 6.6631 7.8568 7.8568 8.0989 8.0989 8.3055 8.3055 9.0718 9.0718 9.3426 9.3426 9.8194 9.8194 11.9662 11.9662 12.1544 12.1544 12.4619 12.4619 12.7896 12.7896 13.5833 13.5833 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 0.1633 ( 4704 PWs) bands (ev): -17.0747 -17.0747 -17.0660 -17.0660 -3.8583 -3.8583 -3.8078 -3.8078 -2.1553 -2.1553 -2.0264 -2.0264 -1.7703 -1.7703 -1.7592 -1.7592 0.2883 0.2883 0.4326 0.4326 4.3245 4.3245 4.4062 4.4062 5.0338 5.0338 5.0523 5.0523 5.3203 5.3203 5.3820 5.3820 6.1802 6.1802 6.2144 6.2144 6.5409 6.5409 6.6494 6.6494 7.8988 7.8988 8.1020 8.1020 8.4415 8.4415 8.8346 8.8346 9.4821 9.4821 9.8918 9.8918 11.7215 11.7215 12.1981 12.1981 12.5601 12.5601 12.7539 12.7539 12.9434 12.9434 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 ( 4697 PWs) bands (ev): -17.0635 -17.0635 -17.0481 -17.0481 -3.8903 -3.8903 -3.8623 -3.8623 -2.1496 -2.1496 -2.1061 -2.1061 -1.8585 -1.8585 -1.7426 -1.7426 0.3426 0.3426 0.5955 0.5955 4.3997 4.3997 4.6549 4.6549 4.9939 4.9939 5.1121 5.1121 5.3864 5.3864 5.5847 5.5847 6.0946 6.0946 6.2810 6.2810 6.4976 6.4976 6.6297 6.6297 7.0148 7.0148 7.0998 7.0998 8.5176 8.5176 8.9167 8.9167 9.1032 9.1032 9.2441 9.2441 11.3131 11.3131 12.1113 12.1113 12.9534 12.9534 13.1157 13.1157 13.5620 13.5620 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 0.1633 ( 4691 PWs) bands (ev): -17.0596 -17.0596 -17.0519 -17.0519 -3.8804 -3.8804 -3.8664 -3.8664 -2.1290 -2.1290 -2.0946 -2.0946 -1.8610 -1.8610 -1.7994 -1.7994 0.4116 0.4116 0.5447 0.5447 4.4646 4.4646 4.6121 4.6121 4.9923 4.9923 5.0939 5.0939 5.4376 5.4376 5.5495 5.5495 6.0961 6.0961 6.2350 6.2350 6.5647 6.5647 6.6414 6.6414 7.0155 7.0155 7.0748 7.0748 8.4300 8.4300 8.7831 8.7831 9.2736 9.2736 9.3948 9.3948 11.3032 11.3032 11.6591 11.6591 13.0095 13.0095 13.1743 13.1743 13.9041 13.9041 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 ( 4678 PWs) bands (ev): -17.0565 -17.0565 -17.0420 -17.0420 -3.8975 -3.8975 -3.8956 -3.8956 -2.1961 -2.1961 -2.0829 -2.0829 -1.8827 -1.8827 -1.7555 -1.7555 0.3052 0.3052 0.7534 0.7534 4.5781 4.5781 4.7661 4.7661 4.8512 4.8512 5.1975 5.1975 5.3010 5.3010 5.6930 5.6930 6.0854 6.0854 6.2514 6.2514 6.4181 6.4181 6.5595 6.5595 6.7822 6.7822 6.8680 6.8680 8.1874 8.1874 8.5040 8.5040 9.1955 9.1955 9.6775 9.6775 10.8596 10.8596 11.9283 11.9283 12.9952 12.9952 13.4106 13.4106 14.3497 14.3497 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 0.0039 0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1633 ( 4671 PWs) bands (ev): -17.0529 -17.0529 -17.0456 -17.0456 -3.8944 -3.8944 -3.8933 -3.8933 -2.1642 -2.1642 -2.0978 -2.0978 -1.8757 -1.8757 -1.8060 -1.8060 0.4193 0.4193 0.6486 0.6486 4.6292 4.6292 4.7246 4.7246 4.8571 4.8571 5.2701 5.2701 5.3354 5.3354 5.5727 5.5727 6.1077 6.1077 6.2278 6.2278 6.4797 6.4797 6.6392 6.6392 6.7066 6.7066 6.8373 6.8373 8.1534 8.1534 8.4607 8.4607 9.3416 9.3416 9.5876 9.5876 11.0682 11.0682 11.5388 11.5388 13.2120 13.2120 13.2977 13.2977 14.2994 14.2994 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 ( 4669 PWs) bands (ev): -17.0548 -17.0548 -17.0405 -17.0405 -3.8975 -3.8975 -3.8931 -3.8931 -2.1861 -2.1861 -2.0405 -2.0405 -1.9439 -1.9439 -1.8100 -1.8100 0.4578 0.4578 0.6571 0.6571 4.5722 4.5722 4.6591 4.6591 4.8713 4.8713 5.2962 5.2962 5.5043 5.5043 5.5632 5.5632 6.0893 6.0893 6.2196 6.2196 6.5359 6.5359 6.6070 6.6070 6.7152 6.7152 7.0441 7.0441 7.5584 7.5584 8.3665 8.3665 9.3680 9.3680 9.5017 9.5017 11.4261 11.4261 12.1802 12.1802 12.8646 12.8646 13.0125 13.0125 14.2246 14.2246 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 0.1633 ( 4680 PWs) bands (ev): -17.0512 -17.0512 -17.0441 -17.0441 -3.8943 -3.8943 -3.8919 -3.8919 -2.1473 -2.1473 -2.0513 -2.0513 -1.9415 -1.9415 -1.8610 -1.8610 0.5037 0.5037 0.6280 0.6280 4.5788 4.5788 4.6200 4.6200 4.8695 4.8695 5.3025 5.3025 5.4931 5.4931 5.5795 5.5795 6.1065 6.1065 6.2124 6.2124 6.5454 6.5454 6.6335 6.6335 6.7709 6.7709 7.0733 7.0733 7.6281 7.6281 8.1373 8.1373 9.4334 9.4334 9.5497 9.5497 11.3548 11.3548 11.6235 11.6235 13.3123 13.3123 13.5834 13.5834 14.3683 14.3684 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 10.7841 ev ! total energy = -324.26227973 Ry Harris-Foulkes estimate = -324.26227973 Ry estimated scf accuracy < 5.2E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -11.34731284 Ry hartree contribution = 42.11546881 Ry xc contribution = -113.05946639 Ry ewald contribution = -241.97091393 Ry smearing contrib. (-TS) = -0.00005539 Ry convergence has been achieved in 12 iterations Writing output data file BaPAu.save init_run : 1.22s CPU 1.36s WALL ( 1 calls) electrons : 33.10s CPU 36.02s WALL ( 1 calls) Called by init_run: wfcinit : 0.62s CPU 0.65s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 25.23s CPU 25.53s WALL ( 12 calls) sum_band : 5.51s CPU 6.77s WALL ( 12 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.11s CPU 0.11s WALL ( 13 calls) newd : 2.31s CPU 3.70s WALL ( 13 calls) mix_rho : 0.08s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.11s WALL ( 400 calls) cegterg : 23.65s CPU 23.87s WALL ( 192 calls) Called by sum_band: sum_band:bec : 1.28s CPU 1.28s WALL ( 192 calls) addusdens : 1.35s CPU 2.57s WALL ( 12 calls) Called by *egterg: h_psi : 14.00s CPU 14.13s WALL ( 844 calls) s_psi : 1.56s CPU 1.53s WALL ( 844 calls) g_psi : 0.03s CPU 0.04s WALL ( 636 calls) cdiaghg : 6.17s CPU 6.22s WALL ( 828 calls) cegterg:over : 0.89s CPU 0.90s WALL ( 636 calls) cegterg:upda : 0.71s CPU 0.70s WALL ( 636 calls) cegterg:last : 0.26s CPU 0.28s WALL ( 203 calls) cdiaghg:chol : 0.34s CPU 0.37s WALL ( 828 calls) cdiaghg:inve : 0.23s CPU 0.23s WALL ( 828 calls) cdiaghg:para : 0.44s CPU 0.40s WALL ( 1656 calls) Called by h_psi: h_psi:vloc : 10.90s CPU 10.96s WALL ( 844 calls) h_psi:vnl : 3.02s CPU 3.11s WALL ( 844 calls) add_vuspsi : 1.64s CPU 1.68s WALL ( 844 calls) General routines calbec : 1.86s CPU 1.90s WALL ( 1036 calls) fft : 0.32s CPU 0.28s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 11.21s CPU 11.29s WALL ( 162172 calls) interpolate : 0.08s CPU 0.08s WALL ( 100 calls) Parallel routines fft_scatter : 4.66s CPU 4.68s WALL ( 162659 calls) PWSCF : 37.99s CPU 42.11s WALL This run was terminated on: 13:29: 9 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=