Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:22:31 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 66 26 7 2274 559 91 Max 67 27 8 2279 579 96 Sum 2407 955 283 81981 20379 3359 bravais-lattice index = 14 lattice parameter (alat) = 9.0782 a.u. unit-cell volume = 555.5523 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 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)= 9.078244 celldm(2)= 1.000000 celldm(3)= 0.857410 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 0.857410 ) 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 1.166303 ) 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Au 11.00 196.96660 Au( 1.00) 24 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1943838), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3887675), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5831513), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1943838), wk = 0.0555556 k( 7) = ( 0.0000000 0.1924501 0.3887675), wk = 0.0555556 k( 8) = ( 0.0000000 0.1924501 -0.5831513), wk = 0.0277778 k( 9) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0277778 k( 10) = ( 0.0000000 0.3849002 0.1943838), wk = 0.0555556 k( 11) = ( 0.0000000 0.3849002 0.3887675), wk = 0.0555556 k( 12) = ( 0.0000000 0.3849002 -0.5831513), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5773503 0.1943838), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5773503 0.3887675), wk = 0.0277778 k( 16) = ( 0.0000000 -0.5773503 -0.5831513), wk = 0.0138889 k( 17) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.2886751 0.1943838), wk = 0.0555556 k( 19) = ( 0.1666667 0.2886751 0.3887675), wk = 0.0555556 k( 20) = ( 0.1666667 0.2886751 -0.5831513), wk = 0.0277778 k( 21) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.4811252 0.1943838), wk = 0.1111111 k( 23) = ( 0.1666667 0.4811252 0.3887675), wk = 0.1111111 k( 24) = ( 0.1666667 0.4811252 -0.5831513), wk = 0.0555556 k( 25) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0092593 k( 26) = ( 0.3333333 0.5773503 0.1943838), wk = 0.0185185 k( 27) = ( 0.3333333 0.5773503 0.3887675), wk = 0.0185185 k( 28) = ( 0.3333333 0.5773503 -0.5831513), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0555556 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0555556 k( 19) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0555556 k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.1111111 k( 23) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 24) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 25) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0092593 k( 26) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0185185 k( 27) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 28) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 Dense grid: 81981 G-vectors FFT dimensions: ( 60, 60, 54) Smooth grid: 20379 G-vectors FFT dimensions: ( 40, 40, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 154, 40) NL pseudopotentials 0.12 Mb ( 77, 103) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2279) G-vector shells 0.01 Mb ( 1102) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 154, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.13 Mb ( 103, 2, 40) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 31.98274, renormalised to 32.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 49.7 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.43E-04, avg # of iterations = 2.9 total cpu time spent up to now is 6.9 secs total energy = -233.01054179 Ry Harris-Foulkes estimate = -233.20154154 Ry estimated scf accuracy < 0.25132303 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.85E-04, avg # of iterations = 3.4 total cpu time spent up to now is 9.0 secs total energy = -233.08446620 Ry Harris-Foulkes estimate = -233.23328156 Ry estimated scf accuracy < 0.29515013 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.85E-04, avg # of iterations = 2.2 total cpu time spent up to now is 10.6 secs total energy = -233.13614091 Ry Harris-Foulkes estimate = -233.13713264 Ry estimated scf accuracy < 0.00225259 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 7.04E-06, avg # of iterations = 9.3 total cpu time spent up to now is 13.8 secs total energy = -233.13913514 Ry Harris-Foulkes estimate = -233.13964929 Ry estimated scf accuracy < 0.00139876 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-06, avg # of iterations = 3.7 total cpu time spent up to now is 15.5 secs total energy = -233.13914399 Ry Harris-Foulkes estimate = -233.13924899 Ry estimated scf accuracy < 0.00019598 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-07, avg # of iterations = 4.3 total cpu time spent up to now is 17.8 secs total energy = -233.13923407 Ry Harris-Foulkes estimate = -233.13924492 Ry estimated scf accuracy < 0.00002619 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.18E-08, avg # of iterations = 2.5 total cpu time spent up to now is 19.4 secs total energy = -233.13923719 Ry Harris-Foulkes estimate = -233.13923802 Ry estimated scf accuracy < 0.00000155 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-09, avg # of iterations = 4.0 total cpu time spent up to now is 21.7 secs total energy = -233.13923808 Ry Harris-Foulkes estimate = -233.13923819 Ry estimated scf accuracy < 0.00000023 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-10, avg # of iterations = 2.0 total cpu time spent up to now is 23.3 secs total energy = -233.13923811 Ry Harris-Foulkes estimate = -233.13923811 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-11, avg # of iterations = 4.0 total cpu time spent up to now is 25.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2573 PWs) bands (ev): -16.7893 -16.7893 -3.3827 -3.3827 -1.4166 -1.4166 -1.2889 -1.2889 4.1705 4.1705 5.7921 5.7921 5.8070 5.8070 5.8701 5.8701 6.0127 6.0127 7.0094 7.0094 7.2068 7.2068 7.4313 7.4313 7.5427 7.5427 7.6456 7.6456 8.0751 8.0751 11.9479 11.9479 12.2222 12.2222 12.9270 12.9270 14.1453 14.1453 14.8591 14.8591 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 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 0.1944 ( 2554 PWs) bands (ev): -16.7784 -16.7784 -3.4178 -3.4178 -1.4344 -1.4344 -1.3955 -1.3955 4.4621 4.4621 5.7999 5.7999 5.8143 5.8143 5.9413 5.9413 5.9674 5.9674 7.0300 7.0300 7.0734 7.0734 7.2810 7.2810 7.6412 7.6412 7.7439 7.7439 8.1389 8.1389 12.3245 12.3245 12.5916 12.5916 12.6418 12.6418 14.2641 14.2641 14.3197 14.3197 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 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 0.3888 ( 2548 PWs) bands (ev): -16.7564 -16.7564 -3.5036 -3.5036 -1.6690 -1.6690 -1.3526 -1.3526 4.9769 4.9769 5.7013 5.7013 5.7345 5.7345 5.8580 5.8580 6.5138 6.5138 6.8473 6.8473 7.0684 7.0684 7.0779 7.0779 7.8203 7.8203 7.9790 7.9790 8.2380 8.2380 10.6797 10.6797 13.3342 13.3342 13.7470 13.7470 14.6918 14.6918 14.7423 14.7423 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5832 ( 2572 PWs) bands (ev): -16.7454 -16.7454 -3.5542 -3.5542 -1.7625 -1.7625 -1.3308 -1.3308 5.1845 5.1845 5.6455 5.6455 5.6734 5.6734 5.8483 5.8483 6.7472 6.7472 6.9553 6.9553 6.9847 6.9847 7.0849 7.0849 8.1169 8.1169 8.2538 8.2538 8.2791 8.2791 9.2894 9.2894 14.4294 14.4294 14.4940 14.4940 14.6916 14.6916 14.9711 14.9711 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 2552 PWs) bands (ev): -16.7856 -16.7856 -3.4041 -3.4041 -1.4741 -1.4741 -1.3034 -1.3034 4.5066 4.5066 5.6799 5.6799 5.8454 5.8454 5.8571 5.8571 5.8968 5.8968 6.8540 6.8540 7.3963 7.3963 7.4870 7.4870 7.5772 7.5772 7.7102 7.7102 8.1487 8.1487 11.2087 11.2087 12.2405 12.2405 13.0170 13.0170 14.0733 14.0733 15.4548 15.4548 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 0.0180 0.0180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1944 ( 2560 PWs) bands (ev): -16.7750 -16.7750 -3.4348 -3.4348 -1.4741 -1.4741 -1.4153 -1.4153 4.6903 4.6903 5.6722 5.6722 5.7750 5.7750 5.8857 5.8857 6.0726 6.0726 6.8255 6.8255 7.3687 7.3687 7.4904 7.4904 7.6541 7.6541 7.7213 7.7213 8.1666 8.1666 11.3622 11.3622 12.4682 12.4682 12.6489 12.6489 13.9791 13.9791 15.3984 15.3984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3888 ( 2552 PWs) bands (ev): -16.7536 -16.7536 -3.5105 -3.5105 -1.6688 -1.6688 -1.3952 -1.3952 4.9370 4.9370 5.6844 5.6844 5.7380 5.7380 5.8325 5.8325 6.5317 6.5317 6.7904 6.7904 7.3416 7.3416 7.3984 7.3984 7.8136 7.8136 7.9539 7.9539 8.2116 8.2116 10.9400 10.9400 11.9507 11.9507 12.9604 12.9604 14.3325 14.3325 14.9877 14.9877 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.5832 ( 2564 PWs) bands (ev): -16.7428 -16.7428 -3.5557 -3.5557 -1.7579 -1.7579 -1.3721 -1.3721 5.0030 5.0030 5.7065 5.7065 5.7288 5.7288 5.7907 5.7907 6.6719 6.6719 6.8806 6.8806 7.3340 7.3340 7.4265 7.4265 7.9812 7.9812 8.1303 8.1303 8.2981 8.2981 9.9790 9.9790 12.3425 12.3425 13.1431 13.1431 13.7625 13.7625 15.1500 15.1500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 2548 PWs) bands (ev): -16.7782 -16.7782 -3.4474 -3.4474 -1.5842 -1.5842 -1.3213 -1.3213 5.1604 5.1604 5.4077 5.4077 5.6971 5.6971 5.8321 5.8321 6.1901 6.1901 6.7949 6.7949 7.2937 7.2937 7.5935 7.5935 7.6653 7.6653 8.0370 8.0370 8.2219 8.2219 10.0024 10.0024 12.5962 12.5962 13.0702 13.0702 13.6378 13.6378 15.8285 15.8286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1944 ( 2551 PWs) bands (ev): -16.7682 -16.7682 -3.4696 -3.4696 -1.5730 -1.5730 -1.4245 -1.4245 5.1098 5.1098 5.4545 5.4545 5.6917 5.6917 5.8682 5.8682 6.2983 6.2983 6.8603 6.8603 7.4098 7.4098 7.6355 7.6355 7.7670 7.7670 8.0129 8.0129 8.2294 8.2294 9.9848 9.9848 12.3413 12.3413 12.9308 12.9308 13.5652 13.5652 15.4159 15.4159 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3888 ( 2553 PWs) bands (ev): -16.7479 -16.7479 -3.5267 -3.5267 -1.6736 -1.6736 -1.4696 -1.4696 5.0127 5.0127 5.5047 5.5047 5.7294 5.7294 5.8978 5.8978 6.4057 6.4057 7.0142 7.0142 7.5821 7.5821 7.7517 7.7517 7.9784 7.9784 8.0866 8.0866 8.3412 8.3412 10.0862 10.0862 11.8373 11.8373 12.0405 12.0405 13.2557 13.2557 15.5303 15.5304 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5832 ( 2564 PWs) bands (ev): -16.7377 -16.7377 -3.5618 -3.5618 -1.7504 -1.7504 -1.4480 -1.4480 4.9656 4.9656 5.5175 5.5175 5.7539 5.7539 5.9056 5.9056 6.4185 6.4185 7.0656 7.0656 7.6529 7.6529 7.8352 7.8352 7.9908 7.9908 8.2032 8.2032 8.5442 8.5442 10.4916 10.4916 11.1000 11.1000 11.7144 11.7144 12.6649 12.6649 15.7502 15.7502 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 0.9819 0.9819 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2534 PWs) bands (ev): -16.7746 -16.7746 -3.4691 -3.4691 -1.6344 -1.6344 -1.3285 -1.3285 5.1869 5.1869 5.4163 5.4163 5.7959 5.7959 5.8076 5.8076 6.5118 6.5118 6.8186 6.8186 7.2844 7.2844 7.5414 7.5414 7.7452 7.7452 8.1247 8.1247 8.2866 8.2866 9.3161 9.3161 12.8264 12.8264 13.0055 13.0055 13.6379 13.6379 15.5236 15.5237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1944 ( 2548 PWs) bands (ev): -16.7648 -16.7648 -3.4874 -3.4874 -1.6195 -1.6195 -1.4277 -1.4277 5.2322 5.2322 5.3651 5.3651 5.7437 5.7437 5.8688 5.8688 6.4152 6.4152 6.9713 6.9713 7.3170 7.3170 7.6335 7.6335 8.0420 8.0420 8.1220 8.1220 8.3403 8.3403 9.2392 9.2392 12.2002 12.2002 13.1907 13.1907 13.3982 13.3982 15.4989 15.4990 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3888 ( 2556 PWs) bands (ev): -16.7451 -16.7451 -3.5359 -3.5359 -1.6804 -1.6804 -1.4999 -1.4999 5.2499 5.2499 5.3093 5.3093 5.6644 5.6644 5.9626 5.9626 6.2925 6.2925 7.2069 7.2069 7.4387 7.4387 7.8237 7.8237 8.1048 8.1048 8.3407 8.3407 8.8870 8.8870 9.1324 9.1324 11.3440 11.3440 12.5131 12.5131 12.8668 12.8668 15.7072 15.7072 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.5832 ( 2544 PWs) bands (ev): -16.7352 -16.7352 -3.5665 -3.5665 -1.7484 -1.7484 -1.4820 -1.4820 5.1819 5.1819 5.3411 5.3411 5.6338 5.6338 6.0048 6.0048 6.2458 6.2458 7.2837 7.2837 7.4989 7.4989 7.9478 7.9478 8.1712 8.1712 8.3882 8.3882 9.0113 9.0113 9.5622 9.5622 10.9681 10.9681 11.6052 11.6052 12.5547 12.5547 16.1586 16.1587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 2555 PWs) bands (ev): -16.7801 -16.7801 -3.4360 -3.4360 -1.5543 -1.5543 -1.3221 -1.3221 5.0076 5.0076 5.4791 5.4791 5.6877 5.6877 5.8599 5.8599 6.0716 6.0716 6.8083 6.8083 7.3086 7.3086 7.5391 7.5391 7.6587 7.6587 8.0315 8.0315 8.2204 8.2204 10.4225 10.4225 12.0141 12.0141 13.2933 13.2933 13.7361 13.7361 16.0246 16.0247 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1944 ( 2549 PWs) bands (ev): -16.7699 -16.7699 -3.4604 -3.4604 -1.5423 -1.5423 -1.4304 -1.4304 5.0096 5.0096 5.5082 5.5082 5.7027 5.7027 5.8647 5.8647 6.2385 6.2385 6.8307 6.8307 7.4450 7.4450 7.5814 7.5814 7.6841 7.6841 7.9895 7.9895 8.2227 8.2227 10.4392 10.4392 11.8930 11.8930 12.9026 12.9026 14.3057 14.3057 14.7340 14.7340 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.3888 ( 2552 PWs) bands (ev): -16.7493 -16.7493 -3.5222 -3.5222 -1.6695 -1.6695 -1.4552 -1.4552 4.9651 4.9651 5.5619 5.5619 5.7660 5.7660 5.8517 5.8517 6.4925 6.4925 6.9224 6.9224 7.5604 7.5604 7.7280 7.7280 7.8670 7.8670 7.9901 7.9901 8.2725 8.2725 10.5533 10.5533 11.2861 11.2861 12.6289 12.6289 13.4921 13.4921 15.3236 15.3236 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.5832 ( 2558 PWs) bands (ev): -16.7390 -16.7390 -3.5599 -3.5599 -1.7512 -1.7512 -1.4313 -1.4313 4.9363 4.9363 5.5798 5.5798 5.7900 5.7900 5.8506 5.8506 6.5596 6.5596 6.9716 6.9716 7.5855 7.5855 7.8445 7.8445 7.8798 7.8798 8.1392 8.1392 8.3941 8.3941 10.7282 10.7282 10.8385 10.8385 12.3867 12.3867 12.8757 12.8757 15.5085 15.5086 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 2536 PWs) bands (ev): -16.7746 -16.7746 -3.4668 -3.4668 -1.6248 -1.6248 -1.3428 -1.3428 5.2125 5.2125 5.3481 5.3481 5.7626 5.7626 5.8657 5.8657 6.3338 6.3338 6.9139 6.9139 7.2159 7.2159 7.5230 7.5230 7.8974 7.8974 8.2489 8.2489 8.4506 8.4506 9.4787 9.4787 11.3989 11.3989 13.7108 13.7108 13.8709 13.8709 15.5214 15.5214 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1944 ( 2549 PWs) bands (ev): -16.7648 -16.7648 -3.4858 -3.4858 -1.6036 -1.6036 -1.4472 -1.4472 5.2214 5.2214 5.3530 5.3530 5.7459 5.7459 5.8736 5.8736 6.3770 6.3770 6.9990 6.9990 7.3031 7.3031 7.5810 7.5810 7.9883 7.9883 8.2807 8.2807 8.4505 8.4505 9.4167 9.4167 11.4152 11.4152 13.1899 13.1899 13.8081 13.8081 15.0348 15.0349 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.3888 ( 2560 PWs) bands (ev): -16.7451 -16.7451 -3.5355 -3.5355 -1.6708 -1.6708 -1.5122 -1.5122 5.1700 5.1700 5.3982 5.3982 5.7239 5.7239 5.8822 5.8822 6.4318 6.4318 7.1584 7.1584 7.4822 7.4822 7.8259 7.8259 8.0361 8.0361 8.3231 8.3231 8.5337 8.5337 9.3479 9.3479 11.4895 11.4895 12.5065 12.5065 12.7944 12.7944 15.8442 15.8442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.5832 ( 2556 PWs) bands (ev): -16.7352 -16.7352 -3.5666 -3.5666 -1.7449 -1.7449 -1.4881 -1.4881 5.1301 5.1301 5.4232 5.4232 5.7136 5.7136 5.8827 5.8827 6.4531 6.4531 7.2055 7.2055 7.5902 7.5902 7.9205 7.9205 8.1107 8.1107 8.3466 8.3466 8.6099 8.6099 9.3772 9.3772 11.5688 11.5688 11.9845 11.9845 12.2845 12.2845 16.4335 16.4399 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 2526 PWs) bands (ev): -16.7727 -16.7727 -3.4748 -3.4748 -1.6381 -1.6381 -1.3624 -1.3624 5.1428 5.1428 5.3231 5.3231 5.8313 5.8313 5.9421 5.9421 6.2843 6.2843 7.0434 7.0434 7.1820 7.1820 7.3617 7.3617 8.1958 8.1958 8.7375 8.7375 8.9270 8.9270 9.1258 9.1258 10.0322 10.0322 14.0556 14.0556 14.6075 14.6075 14.7236 14.7236 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1944 ( 2559 PWs) bands (ev): -16.7631 -16.7631 -3.4928 -3.4928 -1.6072 -1.6072 -1.4720 -1.4720 5.1993 5.1993 5.3337 5.3337 5.8211 5.8211 5.8947 5.8947 6.3606 6.3606 7.1370 7.1370 7.1998 7.1998 7.4842 7.4842 8.1588 8.1588 8.5942 8.5942 8.9349 8.9349 8.9547 8.9547 10.5624 10.5624 13.5955 13.5955 13.6500 13.6500 14.5003 14.5003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3888 ( 2556 PWs) bands (ev): -16.7437 -16.7437 -3.5399 -3.5399 -1.6600 -1.6600 -1.5443 -1.5443 5.2981 5.2981 5.3493 5.3493 5.7798 5.7798 5.7996 5.7996 6.4981 6.4981 7.2313 7.2313 7.4484 7.4484 7.8274 7.8274 8.0062 8.0062 8.4454 8.4454 8.5618 8.5618 8.9733 8.9733 11.7081 11.7081 12.4731 12.4731 12.5076 12.5076 15.5758 15.5758 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.5832 ( 2574 PWs) bands (ev): -16.7339 -16.7339 -3.5694 -3.5694 -1.7396 -1.7396 -1.5122 -1.5122 5.3441 5.3441 5.3537 5.3537 5.7182 5.7182 5.7889 5.7889 6.5598 6.5598 7.2773 7.2773 7.6259 7.6259 7.8668 7.8668 8.0736 8.0736 8.3762 8.3762 8.4703 8.4703 8.9779 8.9779 11.8405 11.8405 11.9450 11.9450 12.5265 12.5265 16.3300 16.3300 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.1543 ev ! total energy = -233.13923811 Ry Harris-Foulkes estimate = -233.13923812 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -12.87337220 Ry hartree contribution = 33.06537885 Ry xc contribution = -83.86740749 Ry ewald contribution = -169.46382716 Ry smearing contrib. (-TS) = -0.00001012 Ry convergence has been achieved in 10 iterations Writing output data file BaAu2.save init_run : 0.87s CPU 0.95s WALL ( 1 calls) electrons : 21.97s CPU 22.53s WALL ( 1 calls) Called by init_run: wfcinit : 0.42s CPU 0.46s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 17.63s CPU 18.13s WALL ( 11 calls) sum_band : 3.44s CPU 3.46s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.05s CPU 0.05s WALL ( 11 calls) newd : 0.88s CPU 0.90s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 644 calls) cegterg : 16.94s CPU 17.28s WALL ( 308 calls) Called by sum_band: sum_band:bec : 0.92s CPU 0.94s WALL ( 308 calls) addusdens : 0.72s CPU 0.72s WALL ( 11 calls) Called by *egterg: h_psi : 9.18s CPU 9.48s WALL ( 1567 calls) s_psi : 0.62s CPU 0.62s WALL ( 1567 calls) g_psi : 0.02s CPU 0.02s WALL ( 1231 calls) cdiaghg : 6.02s CPU 6.15s WALL ( 1511 calls) cegterg:over : 0.50s CPU 0.48s WALL ( 1231 calls) cegterg:upda : 0.34s CPU 0.35s WALL ( 1231 calls) cegterg:last : 0.16s CPU 0.16s WALL ( 336 calls) cdiaghg:chol : 0.34s CPU 0.34s WALL ( 1511 calls) cdiaghg:inve : 0.15s CPU 0.17s WALL ( 1511 calls) cdiaghg:para : 0.40s CPU 0.37s WALL ( 3022 calls) Called by h_psi: h_psi:vloc : 7.80s CPU 8.07s WALL ( 1567 calls) h_psi:vnl : 1.36s CPU 1.39s WALL ( 1567 calls) add_vuspsi : 0.75s CPU 0.75s WALL ( 1567 calls) General routines calbec : 0.80s CPU 0.80s WALL ( 1875 calls) fft : 0.10s CPU 0.10s WALL ( 335 calls) ffts : 0.01s CPU 0.01s WALL ( 88 calls) fftw : 8.28s CPU 8.54s WALL ( 175124 calls) interpolate : 0.04s CPU 0.04s WALL ( 88 calls) Parallel routines fft_scatter : 3.84s CPU 4.03s WALL ( 175547 calls) PWSCF : 25.55s CPU 27.26s WALL This run was terminated on: 13:22:59 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=