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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D 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 71 28 8 5341 1358 210 Max 72 29 9 5350 1375 215 Sum 2587 1039 301 192453 49181 7609 bravais-lattice index = 14 lattice parameter (alat) = 9.0612 a.u. unit-cell volume = 1165.9340 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 457.0000 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)= 9.061236 celldm(2)= 1.000000 celldm(3)= 1.809593 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 1.809593 ) 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 0.552610 ) PseudoPot. # 1 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 Bi 15.00 208.98040 Bi( 1.00) Sr 10.00 87.62000 Sr( 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 ) ( 0.9047967 ) 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 ) ( 0.9047967 ) 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 ) ( 0.9047967 ) 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 ) ( 0.9047967 ) 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 ) ( 0.9047967 ) 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 ) ( 0.9047967 ) 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 ) ( 0.9047967 ) 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 ) ( 0.9047967 ) 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 ) ( 0.9047967 ) 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 ) ( 0.9047967 ) 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 ) ( 0.9047967 ) 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 ) ( 0.9047967 ) 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1842034), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1842034), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1842034), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1842034), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1842034), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1842034), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1842034), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 192453 G-vectors FFT dimensions: ( 64, 64, 120) Smooth grid: 49181 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 354, 86) NL pseudopotentials 0.55 Mb ( 177, 204) Each V/rho on FFT grid 0.25 Mb ( 16384) Each G-vector array 0.04 Mb ( 5343) G-vector shells 0.02 Mb ( 2480) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.86 Mb ( 354, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.54 Mb ( 204, 2, 86) Arrays for rho mixing 2.00 Mb ( 16384, 8) Initial potential from superposition of free atoms starting charge 71.98287, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 49.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.29E-04, avg # of iterations = 3.9 total cpu time spent up to now is 13.1 secs total energy = -619.90383825 Ry Harris-Foulkes estimate = -620.13844544 Ry estimated scf accuracy < 0.30435732 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-04, avg # of iterations = 3.9 total cpu time spent up to now is 17.5 secs total energy = -619.96646844 Ry Harris-Foulkes estimate = -620.21722880 Ry estimated scf accuracy < 0.51757602 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-04, avg # of iterations = 2.3 total cpu time spent up to now is 21.0 secs total energy = -620.05933806 Ry Harris-Foulkes estimate = -620.06093448 Ry estimated scf accuracy < 0.00372522 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-06, avg # of iterations = 6.9 total cpu time spent up to now is 27.9 secs total energy = -620.06535054 Ry Harris-Foulkes estimate = -620.06581392 Ry estimated scf accuracy < 0.00131111 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-06, avg # of iterations = 2.8 total cpu time spent up to now is 31.3 secs total energy = -620.06541268 Ry Harris-Foulkes estimate = -620.06547277 Ry estimated scf accuracy < 0.00015577 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-07, avg # of iterations = 3.9 total cpu time spent up to now is 35.6 secs total energy = -620.06545831 Ry Harris-Foulkes estimate = -620.06545993 Ry estimated scf accuracy < 0.00000518 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-09, avg # of iterations = 2.4 total cpu time spent up to now is 39.3 secs total energy = -620.06545915 Ry Harris-Foulkes estimate = -620.06545934 Ry estimated scf accuracy < 0.00000052 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-10, avg # of iterations = 3.1 total cpu time spent up to now is 43.2 secs total energy = -620.06545926 Ry Harris-Foulkes estimate = -620.06545927 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-11, avg # of iterations = 4.0 total cpu time spent up to now is 47.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6131 PWs) bands (ev): -24.9370 -24.9370 -24.9357 -24.9357 -13.9353 -13.9353 -13.9350 -13.9350 -13.8279 -13.8279 -13.8265 -13.8265 -11.1128 -11.1128 -11.1124 -11.1124 -10.8970 -10.8970 -10.8950 -10.8950 -10.8587 -10.8587 -10.8562 -10.8562 -7.7510 -7.7510 -7.7348 -7.7348 -6.7312 -6.7312 -6.7230 -6.7230 -6.6787 -6.6787 -6.6397 -6.6397 -0.7991 -0.7991 -0.4908 -0.4908 5.5906 5.5906 5.7044 5.7044 5.7290 5.7290 5.8308 5.8308 5.8750 5.8750 6.9683 6.9683 7.0686 7.0686 7.1779 7.1779 7.2789 7.2789 7.4209 7.4209 7.5257 7.5257 7.5790 7.5790 7.7012 7.7012 9.0268 9.0268 9.0538 9.0538 9.9899 9.9899 10.1125 10.1125 12.0358 12.0358 13.3102 13.3102 13.5091 13.5091 13.6236 13.6236 13.7220 13.7220 14.0369 14.0369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0440 0.0440 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1842 ( 6108 PWs) bands (ev): -24.9366 -24.9366 -24.9360 -24.9360 -13.9352 -13.9352 -13.9351 -13.9351 -13.8276 -13.8276 -13.8269 -13.8269 -11.1127 -11.1127 -11.1125 -11.1125 -10.8965 -10.8965 -10.8955 -10.8955 -10.8581 -10.8581 -10.8568 -10.8568 -7.7469 -7.7469 -7.7388 -7.7388 -6.7292 -6.7292 -6.7250 -6.7250 -6.6692 -6.6692 -6.6497 -6.6497 -0.7239 -0.7239 -0.5698 -0.5698 5.7104 5.7104 5.7663 5.7663 5.8040 5.8040 5.8394 5.8394 5.9079 5.9079 6.6045 6.6045 7.0501 7.0501 7.0812 7.0812 7.1812 7.1812 7.2661 7.2661 7.4177 7.4177 7.4935 7.4935 8.1805 8.1805 8.7897 8.7897 9.3181 9.3181 9.8457 9.8457 10.7239 10.7239 11.7140 11.7140 13.3534 13.3534 13.8645 13.8645 13.8668 13.8668 14.0748 14.0752 14.0985 14.0985 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 6145 PWs) bands (ev): -24.9354 -24.9354 -24.9343 -24.9343 -13.9274 -13.9274 -13.9272 -13.9272 -13.8306 -13.8306 -13.8295 -13.8295 -11.0869 -11.0869 -11.0867 -11.0867 -10.8977 -10.8977 -10.8963 -10.8963 -10.8622 -10.8622 -10.8602 -10.8602 -7.7925 -7.7925 -7.7808 -7.7808 -6.7985 -6.7985 -6.7927 -6.7927 -6.6915 -6.6915 -6.6586 -6.6586 -0.5669 -0.5669 -0.3125 -0.3125 5.6984 5.6984 5.7750 5.7750 5.8004 5.8004 5.8457 5.8457 5.8658 5.8658 6.6301 6.6301 7.0447 7.0447 7.0798 7.0798 7.2170 7.2170 7.2628 7.2628 7.3983 7.3983 7.5895 7.5895 8.2432 8.2432 8.6879 8.6879 9.7015 9.7015 9.8885 9.8885 10.1286 10.1286 11.8067 11.8067 12.7555 12.7555 13.2208 13.2208 13.4208 13.4208 13.8460 13.8460 14.4577 14.4578 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9876 0.9876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1842 ( 6137 PWs) bands (ev): -24.9351 -24.9351 -24.9346 -24.9346 -13.9274 -13.9274 -13.9273 -13.9273 -13.8303 -13.8303 -13.8297 -13.8297 -11.0869 -11.0869 -11.0868 -11.0868 -10.8974 -10.8974 -10.8967 -10.8967 -10.8617 -10.8617 -10.8607 -10.8607 -7.7896 -7.7896 -7.7838 -7.7838 -6.7973 -6.7973 -6.7944 -6.7944 -6.6830 -6.6830 -6.6666 -6.6666 -0.5036 -0.5036 -0.3764 -0.3764 5.6845 5.6845 5.7573 5.7573 5.8011 5.8011 5.8328 5.8328 6.0669 6.0669 6.3979 6.3979 7.0398 7.0398 7.1453 7.1453 7.1784 7.1784 7.2709 7.2709 7.4686 7.4686 7.5317 7.5317 8.3028 8.3028 8.5424 8.5424 9.4024 9.4024 9.6647 9.6647 11.0677 11.0677 11.8974 11.8974 12.7990 12.7990 13.1790 13.1790 13.2210 13.2210 13.9102 13.9102 14.3147 14.3147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 6155 PWs) bands (ev): -24.9322 -24.9322 -24.9315 -24.9315 -13.9105 -13.9105 -13.9104 -13.9104 -13.8370 -13.8370 -13.8363 -13.8363 -11.0286 -11.0286 -11.0285 -11.0285 -10.9015 -10.9015 -10.9009 -10.9009 -10.8716 -10.8716 -10.8704 -10.8704 -7.8873 -7.8873 -7.8834 -7.8834 -6.9248 -6.9248 -6.9223 -6.9223 -6.7056 -6.7056 -6.6859 -6.6859 -0.0881 -0.0881 0.0359 0.0359 5.6820 5.6820 5.7481 5.7481 5.8308 5.8308 5.9396 5.9396 6.0412 6.0412 6.3366 6.3366 7.0814 7.0814 7.1525 7.1525 7.2565 7.2565 7.3935 7.3935 7.4379 7.4379 7.6362 7.6362 8.0215 8.0215 8.6695 8.6695 9.4858 9.4858 9.8663 9.8663 10.8873 10.8873 11.2429 11.2429 11.8435 11.8435 12.0335 12.0335 13.5916 13.5916 13.7057 13.7057 14.1116 14.1116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1842 ( 6156 PWs) bands (ev): -24.9320 -24.9320 -24.9317 -24.9317 -13.9105 -13.9105 -13.9104 -13.9104 -13.8369 -13.8369 -13.8365 -13.8365 -11.0286 -11.0286 -11.0285 -11.0285 -10.9014 -10.9014 -10.9011 -10.9011 -10.8713 -10.8713 -10.8707 -10.8707 -7.8864 -7.8864 -7.8845 -7.8845 -6.9245 -6.9245 -6.9233 -6.9233 -6.7002 -6.7002 -6.6904 -6.6904 -0.0549 -0.0549 0.0072 0.0072 5.6597 5.6597 5.7667 5.7667 5.8298 5.8298 5.8799 5.8799 6.0768 6.0768 6.2650 6.2650 7.0683 7.0683 7.1852 7.1852 7.2625 7.2625 7.3465 7.3465 7.4821 7.4821 7.5741 7.5741 8.1805 8.1805 8.7503 8.7503 9.6166 9.6166 9.8471 9.8471 10.2686 10.2686 11.0829 11.0829 12.4380 12.4380 12.7342 12.7342 13.3504 13.3504 13.5628 13.5628 13.9003 13.9003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 6150 PWs) bands (ev): -24.9305 -24.9305 -24.9302 -24.9302 -13.9010 -13.9010 -13.9009 -13.9009 -13.8411 -13.8411 -13.8409 -13.8409 -10.9920 -10.9920 -10.9918 -10.9918 -10.9086 -10.9086 -10.9083 -10.9083 -10.8774 -10.8774 -10.8768 -10.8768 -7.9409 -7.9409 -7.9390 -7.9390 -6.9827 -6.9827 -6.9795 -6.9795 -6.7084 -6.7084 -6.6992 -6.6992 0.1733 0.1733 0.1943 0.1943 5.5054 5.5054 5.7100 5.7100 5.8437 5.8437 5.9462 5.9462 6.0838 6.0838 6.7959 6.7959 7.1097 7.1097 7.2166 7.2166 7.3408 7.3408 7.4957 7.4957 7.5552 7.5552 7.6505 7.6505 7.8166 7.8166 8.0309 8.0309 9.5163 9.5163 9.8539 9.8539 11.0026 11.0026 11.3934 11.3934 11.6525 11.6525 11.7390 11.7390 13.0188 13.0188 13.2353 13.2353 13.6309 13.6309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1842 ( 6150 PWs) bands (ev): -24.9304 -24.9304 -24.9303 -24.9303 -13.9010 -13.9010 -13.9009 -13.9009 -13.8410 -13.8410 -13.8409 -13.8409 -10.9920 -10.9920 -10.9919 -10.9919 -10.9086 -10.9086 -10.9084 -10.9084 -10.8772 -10.8772 -10.8769 -10.8769 -7.9406 -7.9406 -7.9396 -7.9396 -6.9822 -6.9822 -6.9806 -6.9806 -6.7056 -6.7056 -6.7010 -6.7010 0.1813 0.1813 0.1918 0.1918 5.6590 5.6590 5.7589 5.7589 5.8424 5.8424 5.9545 5.9545 5.9918 5.9918 6.3223 6.3223 7.0476 7.0476 7.1821 7.1821 7.2894 7.2894 7.4049 7.4049 7.5408 7.5408 7.5549 7.5549 8.3098 8.3098 8.8499 8.8499 9.4336 9.4336 9.7982 9.7982 10.1725 10.1725 10.7332 10.7332 12.2467 12.2467 12.8808 12.8808 13.0283 13.0283 13.1666 13.1666 13.3223 13.3223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 6128 PWs) bands (ev): -24.9330 -24.9330 -24.9322 -24.9322 -13.9203 -13.9203 -13.9096 -13.9096 -13.8352 -13.8352 -13.8343 -13.8343 -11.0554 -11.0554 -11.0338 -11.0338 -10.9014 -10.9014 -10.8975 -10.8975 -10.8707 -10.8707 -10.8654 -10.8654 -7.8751 -7.8751 -7.8408 -7.8408 -6.9217 -6.9217 -6.8618 -6.8618 -6.7087 -6.7087 -6.6810 -6.6810 -0.2119 -0.2119 -0.0461 -0.0461 5.7071 5.7071 5.7997 5.7997 5.8313 5.8313 5.9087 5.9087 6.1163 6.1163 6.2202 6.2202 6.9936 6.9936 7.1732 7.1732 7.2305 7.2305 7.3398 7.3398 7.4229 7.4229 7.6163 7.6163 8.0670 8.0670 8.8145 8.8145 9.6684 9.6684 9.9272 9.9272 10.4371 10.4371 10.7780 10.7780 12.3667 12.3667 12.9358 12.9358 13.4258 13.4258 13.8688 13.8688 14.0880 14.0880 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8220 0.8220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1842 ( 6134 PWs) bands (ev): -24.9328 -24.9328 -24.9324 -24.9324 -13.9203 -13.9203 -13.9096 -13.9096 -13.8350 -13.8350 -13.8345 -13.8345 -11.0554 -11.0554 -11.0338 -11.0338 -10.9014 -10.9014 -10.8976 -10.8976 -10.8706 -10.8706 -10.8655 -10.8655 -7.8750 -7.8750 -7.8410 -7.8410 -6.9221 -6.9221 -6.8620 -6.8620 -6.7035 -6.7035 -6.6853 -6.6853 -0.1705 -0.1705 -0.0840 -0.0840 5.7127 5.7127 5.7314 5.7314 5.8190 5.8190 5.8528 5.8528 6.1942 6.1942 6.2208 6.2208 7.0396 7.0396 7.1104 7.1104 7.2911 7.2911 7.3516 7.3516 7.4572 7.4572 7.5646 7.5646 8.3121 8.3121 8.5493 8.5493 9.3407 9.3407 9.8007 9.8007 10.7546 10.7546 11.3266 11.3266 12.2310 12.2310 12.8792 12.8792 13.3886 13.3886 13.9782 13.9782 14.2767 14.2767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 6151 PWs) bands (ev): -24.9306 -24.9306 -24.9301 -24.9301 -13.9127 -13.9127 -13.8897 -13.8897 -13.8411 -13.8411 -13.8402 -13.8402 -11.0166 -11.0166 -10.9705 -10.9705 -10.9122 -10.9122 -10.9007 -10.9007 -10.8851 -10.8851 -10.8698 -10.8698 -7.9671 -7.9671 -7.9018 -7.9018 -7.0404 -7.0404 -6.9190 -6.9190 -6.7296 -6.7296 -6.6969 -6.6969 0.1487 0.1487 0.2263 0.2263 5.6393 5.6393 5.7751 5.7751 5.8385 5.8385 5.9611 5.9611 6.0719 6.0719 6.5895 6.5895 6.9607 6.9607 7.2818 7.2818 7.3400 7.3400 7.4849 7.4849 7.5311 7.5311 7.6827 7.6827 7.8973 7.8973 8.5634 8.5634 9.1596 9.1596 9.4819 9.4819 10.1018 10.1018 11.4326 11.4326 11.7973 11.7973 12.8265 12.8265 13.0204 13.0204 13.2678 13.2678 13.5682 13.5682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1842 ( 6140 PWs) bands (ev): -24.9306 -24.9306 -24.9302 -24.9302 -13.9127 -13.9127 -13.8897 -13.8897 -13.8410 -13.8410 -13.8403 -13.8403 -11.0166 -11.0166 -10.9705 -10.9705 -10.9122 -10.9122 -10.9008 -10.9008 -10.8850 -10.8850 -10.8698 -10.8698 -7.9672 -7.9672 -7.9018 -7.9018 -7.0408 -7.0408 -6.9191 -6.9191 -6.7285 -6.7285 -6.6971 -6.6971 0.1577 0.1577 0.2228 0.2228 5.7182 5.7182 5.7865 5.7865 5.8409 5.8409 5.9495 5.9495 6.0968 6.0968 6.3568 6.3568 6.9639 6.9639 7.1584 7.1584 7.3521 7.3521 7.4194 7.4194 7.5090 7.5090 7.5646 7.5646 8.2319 8.2319 8.6523 8.6523 9.0851 9.0851 9.6518 9.6518 10.3867 10.3867 11.2052 11.2052 11.9035 11.9035 12.7235 12.7235 12.9994 12.9994 13.1499 13.1499 13.8401 13.8401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 6126 PWs) bands (ev): -24.9299 -24.9299 -24.9293 -24.9293 -13.9141 -13.9141 -13.8783 -13.8783 -13.8441 -13.8441 -13.8418 -13.8418 -11.0093 -11.0093 -10.9337 -10.9337 -10.9198 -10.9198 -10.9021 -10.9021 -10.8975 -10.8975 -10.8683 -10.8683 -8.0049 -8.0049 -7.9071 -7.9071 -7.1005 -7.1005 -6.9120 -6.9120 -6.7539 -6.7539 -6.7013 -6.7013 0.2510 0.2510 0.3441 0.3441 5.7537 5.7537 5.7956 5.7956 5.8328 5.8328 5.9545 5.9545 6.2336 6.2336 6.4080 6.4080 7.1347 7.1347 7.2915 7.2915 7.3217 7.3217 7.4821 7.4821 7.5060 7.5060 7.7778 7.7778 8.3521 8.3521 8.4349 8.4349 8.9968 8.9968 9.0571 9.0571 9.0709 9.0709 11.7745 11.7745 12.3362 12.3362 12.3745 12.3745 12.7854 12.7854 12.9581 12.9581 14.7865 14.7865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333 0.5774 0.1842 ( 6138 PWs) bands (ev): -24.9299 -24.9299 -24.9293 -24.9293 -13.9141 -13.9141 -13.8783 -13.8783 -13.8441 -13.8441 -13.8418 -13.8418 -11.0093 -11.0093 -10.9337 -10.9337 -10.9198 -10.9198 -10.9024 -10.9024 -10.8972 -10.8972 -10.8684 -10.8684 -8.0050 -8.0050 -7.9071 -7.9071 -7.1009 -7.1009 -6.9120 -6.9119 -6.7536 -6.7536 -6.7008 -6.7008 0.2537 0.2537 0.3468 0.3468 5.7269 5.7269 5.7695 5.7695 5.9265 5.9265 5.9853 5.9853 6.3929 6.3929 6.3966 6.3966 6.9906 6.9906 7.1310 7.1310 7.3370 7.3370 7.4061 7.4061 7.4746 7.4746 7.5723 7.5723 7.8835 7.8835 8.1741 8.1741 9.5578 9.5578 9.5806 9.5806 9.9948 9.9948 11.3056 11.3056 12.1733 12.1733 12.4525 12.4525 12.5071 12.5071 12.8057 12.8057 14.3142 14.3142 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0311 0.0311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.9480 ev ! total energy = -620.06545927 Ry Harris-Foulkes estimate = -620.06545927 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -147.63268295 Ry hartree contribution = 120.01193676 Ry xc contribution = -165.16275460 Ry ewald contribution = -427.28188169 Ry smearing contrib. (-TS) = -0.00007679 Ry convergence has been achieved in 9 iterations Writing output data file SrBiAu.save init_run : 1.58s CPU 1.76s WALL ( 1 calls) electrons : 40.30s CPU 43.02s WALL ( 1 calls) Called by init_run: wfcinit : 0.93s CPU 0.96s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 32.25s CPU 32.65s WALL ( 10 calls) sum_band : 6.00s CPU 7.13s WALL ( 10 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.10s CPU 0.10s WALL ( 10 calls) newd : 2.01s CPU 3.29s WALL ( 10 calls) mix_rho : 0.06s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.11s WALL ( 294 calls) cegterg : 30.72s CPU 31.10s WALL ( 140 calls) Called by sum_band: sum_band:bec : 0.99s CPU 0.97s WALL ( 140 calls) addusdens : 1.63s CPU 2.72s WALL ( 10 calls) Called by *egterg: h_psi : 16.61s CPU 16.80s WALL ( 699 calls) s_psi : 1.71s CPU 1.67s WALL ( 699 calls) g_psi : 0.02s CPU 0.05s WALL ( 545 calls) cdiaghg : 9.16s CPU 9.29s WALL ( 671 calls) cegterg:over : 1.54s CPU 1.48s WALL ( 545 calls) cegterg:upda : 1.22s CPU 1.20s WALL ( 545 calls) cegterg:last : 0.39s CPU 0.41s WALL ( 143 calls) cdiaghg:chol : 0.54s CPU 0.56s WALL ( 671 calls) cdiaghg:inve : 0.38s CPU 0.39s WALL ( 671 calls) cdiaghg:para : 0.70s CPU 0.71s WALL ( 1342 calls) Called by h_psi: h_psi:vloc : 13.21s CPU 13.36s WALL ( 699 calls) h_psi:vnl : 3.34s CPU 3.37s WALL ( 699 calls) add_vuspsi : 1.85s CPU 1.87s WALL ( 699 calls) General routines calbec : 1.98s CPU 2.00s WALL ( 839 calls) fft : 0.42s CPU 0.43s WALL ( 304 calls) ffts : 0.02s CPU 0.01s WALL ( 80 calls) fftw : 13.58s CPU 13.87s WALL ( 165140 calls) interpolate : 0.08s CPU 0.08s WALL ( 80 calls) Parallel routines fft_scatter : 5.34s CPU 5.60s WALL ( 165524 calls) PWSCF : 45.95s CPU 49.89s WALL This run was terminated on: 13:29:25 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=