Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:15:10 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 76 30 8 5967 1509 228 Max 78 31 9 5976 1531 239 Sum 2749 1111 313 214965 54813 8403 bravais-lattice index = 14 lattice parameter (alat) = 9.3396 a.u. unit-cell volume = 1302.6357 (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)= 9.339593 celldm(2)= 1.000000 celldm(3)= 1.846327 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 1.846327 ) 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 0.541616 ) 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 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. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Bi 15.00 208.98040 Bi( 1.00) Ag 11.00 107.86820 Ag( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9231633 ) 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 ) ( 0.9231633 ) 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 ) ( -0.9231633 ) 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 ) ( -0.9231633 ) 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 ) ( 0.9231633 ) 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 ) ( 0.9231633 ) 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 ) ( 0.9231633 ) 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 ) ( -0.9231633 ) 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 ) ( 0.9231633 ) 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 ) ( 0.9231633 ) 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 ) ( -0.9231633 ) 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 ) ( -0.9231633 ) 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 0.1805387), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1805387), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1805387), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1805387), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1805387), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1805387), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1805387), 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: 214965 G-vectors FFT dimensions: ( 64, 64, 120) Smooth grid: 54813 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 418, 86) NL pseudopotentials 0.66 Mb ( 209, 206) Each V/rho on FFT grid 0.25 Mb ( 16384) Each G-vector array 0.05 Mb ( 5969) G-vector shells 0.02 Mb ( 2879) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.19 Mb ( 418, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.54 Mb ( 206, 2, 86) Arrays for rho mixing 2.00 Mb ( 16384, 8) Initial potential from superposition of free atoms starting charge 71.96341, renormalised to 72.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 55.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.52E-05, avg # of iterations = 8.0 total cpu time spent up to now is 19.6 secs total energy = -604.03977550 Ry Harris-Foulkes estimate = -604.04585031 Ry estimated scf accuracy < 0.02693895 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-05, avg # of iterations = 2.0 total cpu time spent up to now is 24.0 secs total energy = -604.04306230 Ry Harris-Foulkes estimate = -604.04475051 Ry estimated scf accuracy < 0.00468500 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-06, avg # of iterations = 3.1 total cpu time spent up to now is 29.1 secs total energy = -604.04405427 Ry Harris-Foulkes estimate = -604.04447825 Ry estimated scf accuracy < 0.00102517 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 3.0 total cpu time spent up to now is 33.7 secs total energy = -604.04427160 Ry Harris-Foulkes estimate = -604.04441129 Ry estimated scf accuracy < 0.00029897 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-07, avg # of iterations = 2.5 total cpu time spent up to now is 38.1 secs total energy = -604.04434388 Ry Harris-Foulkes estimate = -604.04434548 Ry estimated scf accuracy < 0.00000930 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-08, avg # of iterations = 3.1 total cpu time spent up to now is 42.9 secs total energy = -604.04434629 Ry Harris-Foulkes estimate = -604.04434619 Ry estimated scf accuracy < 0.00000024 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-10, avg # of iterations = 3.6 total cpu time spent up to now is 48.2 secs total energy = -604.04434636 Ry Harris-Foulkes estimate = -604.04434637 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-11, avg # of iterations = 3.0 total cpu time spent up to now is 53.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6883 PWs) bands (ev): -18.2732 -18.2732 -18.2600 -18.2600 -13.7770 -13.7770 -13.7768 -13.7768 -13.7204 -13.7204 -13.7200 -13.7200 -10.8229 -10.8229 -10.8218 -10.8218 -10.7660 -10.7660 -10.7659 -10.7659 -10.7426 -10.7426 -10.7422 -10.7422 -4.9856 -4.9856 -4.8871 -4.8871 -3.2159 -3.2159 -2.8642 -2.8642 -2.8539 -2.8539 -2.8156 -2.8156 -0.9072 -0.9072 -0.2641 -0.2641 4.4633 4.4633 4.5697 4.5697 4.6377 4.6377 4.7841 4.7841 4.8945 4.8945 5.0172 5.0172 5.3334 5.3334 5.4349 5.4349 5.4532 5.4532 5.6399 5.6399 6.6198 6.6198 8.6626 8.6626 8.8401 8.8401 9.4886 9.4886 9.6794 9.6794 10.2192 10.2192 10.2779 10.2779 10.7117 10.7117 10.7497 10.7497 11.4463 11.4463 11.4967 11.4967 12.1924 12.1924 12.2381 12.2381 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 0.0057 0.0057 0.0001 0.0001 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 0.1805 ( 6853 PWs) bands (ev): -18.2699 -18.2699 -18.2633 -18.2633 -13.7770 -13.7770 -13.7769 -13.7769 -13.7203 -13.7203 -13.7201 -13.7201 -10.8226 -10.8226 -10.8220 -10.8220 -10.7660 -10.7660 -10.7660 -10.7660 -10.7425 -10.7425 -10.7423 -10.7423 -4.9591 -4.9591 -4.9098 -4.9098 -3.1462 -3.1462 -2.9740 -2.9740 -2.8444 -2.8444 -2.8252 -2.8252 -0.7308 -0.7308 -0.4131 -0.4131 4.4902 4.4902 4.5434 4.5434 4.6738 4.6738 4.7466 4.7466 4.9193 4.9193 4.9785 4.9785 5.3620 5.3620 5.4219 5.4219 5.4577 5.4577 5.5422 5.5422 7.0858 7.0858 8.0282 8.0282 8.9988 8.9988 9.4132 9.4132 9.6874 9.6874 10.2295 10.2295 10.2408 10.2408 10.2562 10.2562 11.5843 11.5843 11.7166 11.7166 11.7841 11.7841 12.5392 12.5392 12.6105 12.6106 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 0.0027 0.0027 0.0012 0.0012 0.0004 0.0004 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 ( 6847 PWs) bands (ev): -18.2710 -18.2710 -18.2582 -18.2582 -13.7772 -13.7772 -13.7770 -13.7770 -13.7203 -13.7203 -13.7196 -13.7196 -10.8229 -10.8229 -10.8223 -10.8223 -10.7668 -10.7668 -10.7658 -10.7658 -10.7421 -10.7421 -10.7413 -10.7413 -4.9831 -4.9831 -4.9046 -4.9046 -3.1869 -3.1869 -2.9352 -2.9352 -2.8637 -2.8637 -2.8461 -2.8461 -0.7289 -0.7289 -0.3207 -0.3207 4.5482 4.5482 4.5721 4.5721 4.7406 4.7406 4.8041 4.8041 4.9189 4.9189 4.9849 4.9849 5.3434 5.3434 5.3940 5.3940 5.4655 5.4655 5.6245 5.6245 6.9918 6.9918 7.8184 7.8184 8.0920 8.0920 8.8628 8.8628 9.0763 9.0763 9.6807 9.6807 10.6092 10.6092 10.8702 10.8702 11.6220 11.6220 11.7235 11.7235 12.4298 12.4298 12.4871 12.4871 12.9406 12.9406 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 0.1925 0.1805 ( 6848 PWs) bands (ev): -18.2678 -18.2678 -18.2614 -18.2614 -13.7771 -13.7771 -13.7771 -13.7771 -13.7201 -13.7201 -13.7198 -13.7198 -10.8228 -10.8228 -10.8225 -10.8225 -10.7665 -10.7665 -10.7660 -10.7660 -10.7419 -10.7419 -10.7415 -10.7415 -4.9617 -4.9617 -4.9224 -4.9224 -3.1273 -3.1273 -2.9907 -2.9907 -2.8809 -2.8809 -2.8598 -2.8598 -0.6147 -0.6147 -0.4122 -0.4122 4.5549 4.5549 4.5662 4.5662 4.7522 4.7522 4.7851 4.7851 4.9288 4.9288 4.9610 4.9610 5.3507 5.3507 5.3773 5.3773 5.4910 5.4910 5.5660 5.5660 7.2497 7.2497 7.6486 7.6486 8.2544 8.2544 8.7028 8.7028 9.1687 9.1687 9.4671 9.4671 10.8463 10.8463 11.2052 11.2052 11.4618 11.4618 11.6891 11.6891 12.1604 12.1604 12.3459 12.3459 12.6167 12.6167 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 ( 6862 PWs) bands (ev): -18.2665 -18.2665 -18.2547 -18.2547 -13.7779 -13.7779 -13.7771 -13.7771 -13.7200 -13.7200 -13.7188 -13.7188 -10.8236 -10.8236 -10.8228 -10.8228 -10.7684 -10.7684 -10.7655 -10.7655 -10.7412 -10.7412 -10.7396 -10.7396 -4.9810 -4.9810 -4.9400 -4.9400 -3.1313 -3.1313 -3.0570 -3.0570 -2.9008 -2.9008 -2.8656 -2.8656 -0.5075 -0.5075 -0.3108 -0.3108 4.6314 4.6314 4.7287 4.7287 4.8531 4.8531 4.9028 4.9028 4.9488 4.9488 5.0604 5.0604 5.3262 5.3262 5.3868 5.3868 5.4959 5.4959 5.5910 5.5910 6.4561 6.4561 6.9867 6.9867 7.8442 7.8442 8.1966 8.1966 8.7509 8.7509 9.1776 9.1776 10.3036 10.3036 10.9062 10.9062 11.5372 11.5372 12.7826 12.7826 13.1286 13.1286 13.2178 13.2178 13.3153 13.3153 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 0.1805 ( 6868 PWs) bands (ev): -18.2636 -18.2636 -18.2577 -18.2577 -13.7777 -13.7777 -13.7773 -13.7773 -13.7197 -13.7197 -13.7191 -13.7191 -10.8234 -10.8234 -10.8230 -10.8230 -10.7676 -10.7676 -10.7662 -10.7662 -10.7408 -10.7408 -10.7400 -10.7400 -4.9691 -4.9691 -4.9486 -4.9486 -3.0961 -3.0961 -3.0531 -3.0531 -2.9182 -2.9182 -2.9032 -2.9032 -0.4520 -0.4520 -0.3537 -0.3537 4.6611 4.6611 4.7096 4.7096 4.8662 4.8662 4.8915 4.8915 4.9658 4.9658 5.0217 5.0217 5.3386 5.3386 5.3678 5.3678 5.5208 5.5208 5.5669 5.5669 6.5421 6.5421 6.7808 6.7808 8.0805 8.0805 8.2441 8.2441 8.8410 8.8410 9.1068 9.1068 10.5124 10.5124 10.7073 10.7073 11.5440 11.5440 12.0099 12.0099 12.9047 12.9047 13.0704 13.0704 13.1838 13.1838 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 = 0.0000-0.5774 0.0000 ( 6868 PWs) bands (ev): -18.2643 -18.2643 -18.2530 -18.2530 -13.7782 -13.7782 -13.7772 -13.7772 -13.7199 -13.7199 -13.7184 -13.7184 -10.8242 -10.8242 -10.8228 -10.8228 -10.7691 -10.7691 -10.7652 -10.7652 -10.7407 -10.7407 -10.7387 -10.7387 -4.9816 -4.9816 -4.9576 -4.9576 -3.1342 -3.1342 -3.0783 -3.0783 -2.9207 -2.9207 -2.8663 -2.8663 -0.5388 -0.5388 -0.1644 -0.1644 4.7738 4.7738 4.8368 4.8368 4.8381 4.8381 4.9009 4.9009 4.9758 4.9758 5.2417 5.2417 5.3585 5.3585 5.4070 5.4070 5.4168 5.4168 5.5431 5.5431 5.9208 5.9208 6.5555 6.5555 7.6997 7.6997 8.3483 8.3483 8.6068 8.6068 9.2010 9.2010 10.0761 10.0761 10.4996 10.4996 12.1852 12.1852 12.8579 12.8579 13.3288 13.3288 13.4321 13.4321 13.4796 13.4796 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 0.9953 0.9953 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 0.1805 ( 6852 PWs) bands (ev): -18.2615 -18.2615 -18.2558 -18.2558 -13.7780 -13.7780 -13.7774 -13.7774 -13.7195 -13.7195 -13.7188 -13.7188 -10.8239 -10.8239 -10.8231 -10.8231 -10.7682 -10.7682 -10.7662 -10.7662 -10.7402 -10.7402 -10.7392 -10.7392 -4.9739 -4.9739 -4.9620 -4.9620 -3.1053 -3.1053 -3.0714 -3.0714 -2.9355 -2.9355 -2.9035 -2.9035 -0.4428 -0.4428 -0.2560 -0.2560 4.7979 4.7979 4.8251 4.8251 4.8610 4.8610 4.8891 4.8891 5.0402 5.0402 5.1737 5.1737 5.3735 5.3735 5.3957 5.3957 5.4553 5.4553 5.5171 5.5171 6.0259 6.0259 6.3310 6.3310 7.8666 7.8666 8.1832 8.1832 8.8913 8.8913 9.1384 9.1384 10.3256 10.3256 10.5061 10.5061 11.6673 11.6673 11.8428 11.8428 13.5576 13.5576 13.6874 13.6874 13.7352 13.7352 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 ( 6844 PWs) bands (ev): -18.2676 -18.2676 -18.2556 -18.2556 -13.7777 -13.7777 -13.7772 -13.7772 -13.7200 -13.7200 -13.7191 -13.7191 -10.8235 -10.8235 -10.8226 -10.8226 -10.7678 -10.7678 -10.7658 -10.7658 -10.7413 -10.7413 -10.7401 -10.7401 -4.9810 -4.9810 -4.9308 -4.9308 -3.1412 -3.1412 -3.0258 -3.0258 -2.8901 -2.8901 -2.8743 -2.8743 -0.4859 -0.4859 -0.3882 -0.3882 4.5878 4.5878 4.6765 4.6765 4.8678 4.8678 4.8745 4.8745 4.9539 4.9539 5.0032 5.0032 5.3432 5.3432 5.3680 5.3680 5.4915 5.4915 5.6078 5.6078 6.9108 6.9108 7.1084 7.1084 7.6528 7.6528 8.3055 8.3055 8.6339 8.6339 9.1432 9.1432 10.9946 10.9946 11.1384 11.1384 11.5213 11.5213 11.9956 11.9956 12.8143 12.8143 13.1280 13.1280 13.1849 13.1849 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 0.1805 ( 6856 PWs) bands (ev): -18.2646 -18.2646 -18.2586 -18.2586 -13.7776 -13.7776 -13.7772 -13.7772 -13.7198 -13.7198 -13.7193 -13.7193 -10.8235 -10.8235 -10.8226 -10.8226 -10.7673 -10.7673 -10.7662 -10.7662 -10.7410 -10.7410 -10.7404 -10.7404 -4.9669 -4.9669 -4.9416 -4.9416 -3.0989 -3.0989 -3.0302 -3.0302 -2.9121 -2.9121 -2.9066 -2.9066 -0.4552 -0.4552 -0.4030 -0.4030 4.6159 4.6159 4.6608 4.6608 4.8545 4.8545 4.8653 4.8653 4.9618 4.9618 4.9894 4.9894 5.3386 5.3386 5.3592 5.3592 5.5201 5.5201 5.5763 5.5763 6.8975 6.8975 7.0489 7.0489 7.8708 7.8708 8.2268 8.2268 8.8107 8.8107 9.1394 9.1394 10.8495 10.8495 11.2663 11.2663 11.5753 11.5753 11.7662 11.7662 12.2431 12.2431 12.6123 12.6123 13.3681 13.3681 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 ( 6876 PWs) bands (ev): -18.2643 -18.2643 -18.2530 -18.2530 -13.7781 -13.7781 -13.7772 -13.7772 -13.7197 -13.7197 -13.7186 -13.7186 -10.8244 -10.8244 -10.8225 -10.8225 -10.7687 -10.7687 -10.7658 -10.7658 -10.7404 -10.7404 -10.7390 -10.7390 -4.9810 -4.9810 -4.9563 -4.9563 -3.1136 -3.1136 -3.0766 -3.0766 -2.9309 -2.9309 -2.8903 -2.8903 -0.4566 -0.4566 -0.2429 -0.2429 4.7167 4.7167 4.7870 4.7870 4.8753 4.8753 4.9572 4.9572 5.0214 5.0214 5.2075 5.2075 5.3323 5.3323 5.3878 5.3878 5.4817 5.4817 5.5815 5.5815 6.1216 6.1216 6.5011 6.5011 7.4638 7.4638 8.0940 8.0940 8.5974 8.5974 8.8913 8.8913 10.8071 10.8071 11.0940 11.0940 12.0393 12.0393 12.2936 12.2936 12.7483 12.7483 13.3598 13.3598 13.6332 13.6332 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 0.1805 ( 6878 PWs) bands (ev): -18.2615 -18.2615 -18.2558 -18.2558 -13.7780 -13.7780 -13.7773 -13.7773 -13.7195 -13.7195 -13.7188 -13.7188 -10.8244 -10.8244 -10.8225 -10.8225 -10.7682 -10.7682 -10.7663 -10.7663 -10.7401 -10.7401 -10.7393 -10.7393 -4.9738 -4.9738 -4.9603 -4.9603 -3.0876 -3.0876 -3.0580 -3.0580 -2.9518 -2.9518 -2.9270 -2.9270 -0.4032 -0.4032 -0.2896 -0.2896 4.7392 4.7392 4.7757 4.7757 4.8724 4.8724 4.9466 4.9466 5.0424 5.0424 5.1896 5.1896 5.3360 5.3360 5.3790 5.3790 5.5067 5.5067 5.5689 5.5689 6.1972 6.1972 6.4195 6.4195 7.4720 7.4720 8.0045 8.0045 8.8186 8.8186 8.9646 8.9646 10.6546 10.6546 10.8405 10.8405 12.0012 12.0012 12.2923 12.2923 12.9578 12.9578 13.3552 13.3553 13.6535 13.6536 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 ( 6912 PWs) bands (ev): -18.2632 -18.2632 -18.2521 -18.2521 -13.7782 -13.7782 -13.7773 -13.7773 -13.7194 -13.7194 -13.7187 -13.7187 -10.8249 -10.8249 -10.8222 -10.8222 -10.7683 -10.7683 -10.7665 -10.7665 -10.7397 -10.7397 -10.7390 -10.7390 -4.9809 -4.9809 -4.9634 -4.9634 -3.1064 -3.1064 -3.0658 -3.0658 -2.9539 -2.9539 -2.9185 -2.9185 -0.3501 -0.3501 -0.2883 -0.2883 4.7676 4.7676 4.8209 4.8209 4.8463 4.8463 5.0516 5.0516 5.0688 5.0688 5.2681 5.2681 5.3355 5.3355 5.3448 5.3448 5.5339 5.5339 5.6591 5.6591 6.1315 6.1315 6.3997 6.3997 6.5792 6.5792 8.0183 8.0183 8.7391 8.7391 8.8560 8.8560 11.3184 11.3184 11.3356 11.3356 12.0214 12.0214 12.3308 12.3308 12.4204 12.4204 13.4700 13.4700 13.4759 13.4762 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 0.1805 ( 6867 PWs) bands (ev): -18.2604 -18.2604 -18.2549 -18.2549 -13.7782 -13.7782 -13.7773 -13.7773 -13.7194 -13.7194 -13.7187 -13.7187 -10.8249 -10.8249 -10.8222 -10.8222 -10.7684 -10.7684 -10.7664 -10.7664 -10.7397 -10.7397 -10.7390 -10.7390 -4.9765 -4.9765 -4.9648 -4.9648 -3.0791 -3.0791 -3.0340 -3.0340 -2.9841 -2.9841 -2.9582 -2.9582 -0.3490 -0.3490 -0.2835 -0.2835 4.7466 4.7466 4.8188 4.8188 4.8468 4.8468 5.0640 5.0640 5.0700 5.0700 5.2429 5.2429 5.3476 5.3476 5.3657 5.3657 5.5188 5.5188 5.6627 5.6627 6.1232 6.1232 6.3904 6.3904 6.7744 6.7744 7.8110 7.8110 8.8058 8.8058 8.9280 8.9280 10.8758 10.8758 10.8960 10.8960 12.6061 12.6061 12.6907 12.6907 12.9415 12.9415 13.3924 13.3924 13.5222 13.5222 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 the Fermi energy is 10.1489 ev ! total energy = -604.04434637 Ry Harris-Foulkes estimate = -604.04434637 Ry estimated scf accuracy < 1.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -184.52925053 Ry hartree contribution = 139.28660798 Ry xc contribution = -149.95386336 Ry ewald contribution = -408.84783696 Ry smearing contrib. (-TS) = -0.00000349 Ry convergence has been achieved in 8 iterations Writing output data file BaAgBi.save init_run : 1.88s CPU 2.07s WALL ( 1 calls) electrons : 44.59s CPU 47.53s WALL ( 1 calls) Called by init_run: wfcinit : 1.13s CPU 1.16s WALL ( 1 calls) potinit : 0.10s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 35.97s CPU 36.33s WALL ( 9 calls) sum_band : 6.65s CPU 7.91s WALL ( 9 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.09s CPU 0.09s WALL ( 9 calls) newd : 1.98s CPU 3.40s WALL ( 9 calls) mix_rho : 0.06s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.10s WALL ( 266 calls) cegterg : 34.39s CPU 34.72s WALL ( 126 calls) Called by sum_band: sum_band:bec : 0.89s CPU 0.89s WALL ( 126 calls) addusdens : 1.54s CPU 2.74s WALL ( 9 calls) Called by *egterg: h_psi : 21.37s CPU 21.60s WALL ( 625 calls) s_psi : 1.71s CPU 1.70s WALL ( 625 calls) g_psi : 0.05s CPU 0.05s WALL ( 485 calls) cdiaghg : 8.56s CPU 8.62s WALL ( 597 calls) cegterg:over : 1.35s CPU 1.35s WALL ( 485 calls) cegterg:upda : 1.16s CPU 1.17s WALL ( 485 calls) cegterg:last : 0.36s CPU 0.37s WALL ( 126 calls) cdiaghg:chol : 0.55s CPU 0.52s WALL ( 597 calls) cdiaghg:inve : 0.36s CPU 0.36s WALL ( 597 calls) cdiaghg:para : 0.65s CPU 0.67s WALL ( 1194 calls) Called by h_psi: h_psi:vloc : 18.20s CPU 18.35s WALL ( 625 calls) h_psi:vnl : 3.09s CPU 3.19s WALL ( 625 calls) add_vuspsi : 1.75s CPU 1.77s WALL ( 625 calls) General routines calbec : 1.87s CPU 1.91s WALL ( 751 calls) fft : 0.24s CPU 0.24s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 19.46s CPU 19.69s WALL ( 145152 calls) interpolate : 0.07s CPU 0.08s WALL ( 72 calls) Parallel routines fft_scatter : 5.29s CPU 5.30s WALL ( 145497 calls) PWSCF : 50.76s CPU 55.17s WALL This run was terminated on: 18:16: 5 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=