Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:15: 9 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 6002 1521 228 Max 77 31 9 6011 1551 241 Sum 2749 1111 313 216237 55245 8463 bravais-lattice index = 14 lattice parameter (alat) = 9.3598 a.u. unit-cell volume = 1311.2787 (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)= 9.359813 celldm(2)= 1.000000 celldm(3)= 1.846558 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 1.846558 ) 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 0.541548 ) 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 ) ( -0.9232788 ) 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 ) ( 0.9232788 ) 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 ) ( -0.9232788 ) 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 ) ( -0.9232788 ) 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 ) ( 0.9232788 ) 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 ) ( 0.9232788 ) 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 ) ( 0.9232788 ) 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 ) ( -0.9232788 ) 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 ) ( 0.9232788 ) 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 ) ( 0.9232788 ) 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 ) ( -0.9232788 ) 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 ) ( -0.9232788 ) 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 0.1805161), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1805161), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1805161), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1805161), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1805161), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1805161), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1805161), 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: 216237 G-vectors FFT dimensions: ( 64, 64, 120) Smooth grid: 55245 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 400, 86) NL pseudopotentials 0.63 Mb ( 200, 206) Each V/rho on FFT grid 0.25 Mb ( 16384) Each G-vector array 0.05 Mb ( 6008) G-vector shells 0.02 Mb ( 2696) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.10 Mb ( 400, 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 5.4 secs per-process dynamical memory: 55.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 5.2 total cpu time spent up to now is 16.3 secs total energy = -603.53716982 Ry Harris-Foulkes estimate = -603.58673252 Ry estimated scf accuracy < 0.08899909 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 2.9 total cpu time spent up to now is 20.9 secs total energy = -603.55563245 Ry Harris-Foulkes estimate = -603.56121031 Ry estimated scf accuracy < 0.00960581 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-05, avg # of iterations = 3.9 total cpu time spent up to now is 26.4 secs total energy = -603.55777463 Ry Harris-Foulkes estimate = -603.55893997 Ry estimated scf accuracy < 0.00223802 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-06, avg # of iterations = 4.2 total cpu time spent up to now is 31.4 secs total energy = -603.55843541 Ry Harris-Foulkes estimate = -603.55864820 Ry estimated scf accuracy < 0.00058104 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.07E-07, avg # of iterations = 2.3 total cpu time spent up to now is 35.7 secs total energy = -603.55854668 Ry Harris-Foulkes estimate = -603.55855007 Ry estimated scf accuracy < 0.00001042 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-08, avg # of iterations = 3.5 total cpu time spent up to now is 41.2 secs total energy = -603.55855226 Ry Harris-Foulkes estimate = -603.55855252 Ry estimated scf accuracy < 0.00000138 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-09, avg # of iterations = 2.5 total cpu time spent up to now is 46.0 secs total energy = -603.55855255 Ry Harris-Foulkes estimate = -603.55855255 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-11, avg # of iterations = 4.0 total cpu time spent up to now is 51.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6919 PWs) bands (ev): -18.2601 -18.2601 -18.2562 -18.2562 -14.6765 -14.6765 -14.6763 -14.6763 -14.5511 -14.5511 -14.5496 -14.5496 -11.7976 -11.7976 -11.7975 -11.7975 -11.6296 -11.6296 -11.6286 -11.6286 -11.5802 -11.5802 -11.5776 -11.5776 -4.9772 -4.9772 -4.9435 -4.9435 -3.1088 -3.1088 -3.0874 -3.0874 -3.0784 -3.0784 -2.9602 -2.9602 -1.1994 -1.1994 -1.0698 -1.0698 5.0050 5.0050 5.0710 5.0710 5.1323 5.1323 5.1845 5.1845 5.4971 5.4971 5.5351 5.5351 5.6229 5.6229 5.6873 5.6873 5.7098 5.7098 5.7420 5.7420 6.4629 6.4629 6.6810 6.6810 7.5839 7.5839 7.6531 7.6531 7.9540 7.9540 8.6427 8.6427 9.0464 9.0464 11.2747 11.2747 12.1689 12.1689 12.2249 12.2249 12.3449 12.3449 12.4655 12.4655 12.4967 12.4967 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 = 0.0000 0.0000 0.1805 ( 6895 PWs) bands (ev): -18.2591 -18.2591 -18.2572 -18.2572 -14.6765 -14.6765 -14.6764 -14.6764 -14.5507 -14.5507 -14.5499 -14.5499 -11.7976 -11.7976 -11.7975 -11.7975 -11.6294 -11.6294 -11.6288 -11.6288 -11.5795 -11.5795 -11.5782 -11.5782 -4.9688 -4.9688 -4.9520 -4.9520 -3.1035 -3.1035 -3.0928 -3.0928 -3.0518 -3.0518 -2.9929 -2.9929 -1.1606 -1.1606 -1.0960 -1.0960 5.0510 5.0510 5.1008 5.1008 5.1180 5.1180 5.1580 5.1580 5.5081 5.5081 5.5778 5.5778 5.5884 5.5884 5.6526 5.6526 5.6803 5.6803 5.6916 5.6916 6.5169 6.5169 6.6901 6.6901 7.3425 7.3425 7.5079 7.5079 8.1166 8.1166 8.4562 8.4562 9.8250 9.8250 10.8568 10.8568 12.3876 12.3876 12.4617 12.4617 12.5334 12.5334 12.5439 12.5439 12.5939 12.5939 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 0.1925-0.0000 ( 6893 PWs) bands (ev): -18.2547 -18.2547 -18.2514 -18.2514 -14.6683 -14.6683 -14.6681 -14.6681 -14.5550 -14.5550 -14.5536 -14.5536 -11.7812 -11.7812 -11.7811 -11.7811 -11.6292 -11.6292 -11.6283 -11.6283 -11.5850 -11.5850 -11.5827 -11.5827 -5.0703 -5.0703 -5.0475 -5.0475 -3.4050 -3.4050 -3.3902 -3.3902 -3.0889 -3.0889 -2.9963 -2.9963 -0.6940 -0.6940 -0.6034 -0.6034 5.0837 5.0837 5.1027 5.1027 5.1388 5.1388 5.1668 5.1668 5.5352 5.5352 5.5851 5.5851 5.6338 5.6338 5.6565 5.6565 5.7156 5.7156 5.7371 5.7371 6.4484 6.4484 6.4795 6.4795 7.4753 7.4753 7.6074 7.6074 8.5932 8.5932 8.6977 8.6977 9.0156 9.0156 11.1903 11.1903 11.5332 11.5332 12.2357 12.2357 12.4993 12.4993 12.8095 12.8095 13.0059 13.0059 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 = 0.0000 0.1925 0.1805 ( 6904 PWs) bands (ev): -18.2539 -18.2539 -18.2522 -18.2522 -14.6682 -14.6682 -14.6681 -14.6681 -14.5546 -14.5546 -14.5539 -14.5539 -11.7812 -11.7812 -11.7811 -11.7811 -11.6290 -11.6290 -11.6286 -11.6286 -11.5844 -11.5844 -11.5833 -11.5833 -5.0648 -5.0648 -5.0534 -5.0534 -3.4026 -3.4026 -3.3951 -3.3951 -3.0653 -3.0653 -3.0191 -3.0191 -0.6670 -0.6670 -0.6217 -0.6217 5.0869 5.0869 5.1072 5.1072 5.1414 5.1414 5.1608 5.1608 5.5320 5.5320 5.5688 5.5688 5.6272 5.6272 5.6552 5.6552 5.6902 5.6902 5.7137 5.7137 6.4675 6.4675 6.5352 6.5352 7.4425 7.4425 7.5062 7.5062 8.3477 8.3477 8.4710 8.4710 10.0301 10.0301 11.1650 11.1650 11.8099 11.8099 11.8914 11.8914 12.3804 12.3804 12.6016 12.6016 13.0192 13.0192 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 ( 6916 PWs) bands (ev): -18.2439 -18.2439 -18.2419 -18.2419 -14.6497 -14.6497 -14.6496 -14.6496 -14.5645 -14.5645 -14.5636 -14.5636 -11.7446 -11.7446 -11.7446 -11.7446 -11.6278 -11.6278 -11.6272 -11.6272 -11.5984 -11.5984 -11.5968 -11.5968 -5.2795 -5.2795 -5.2733 -5.2733 -3.7673 -3.7673 -3.7607 -3.7607 -3.0908 -3.0908 -3.0332 -3.0332 0.0592 0.0592 0.0961 0.0961 5.0895 5.0895 5.1395 5.1395 5.1653 5.1653 5.2302 5.2302 5.4944 5.4944 5.6261 5.6261 5.6797 5.6797 5.7256 5.7256 5.7602 5.7602 5.7692 5.7692 6.4327 6.4327 6.5142 6.5142 7.3779 7.3779 7.8286 7.8286 8.8151 8.8151 9.0372 9.0372 9.7918 9.7918 10.3961 10.3961 10.8893 10.8893 11.4092 11.4092 12.6184 12.6184 12.7846 12.7846 13.1685 13.1685 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 ( 6902 PWs) bands (ev): -18.2434 -18.2434 -18.2424 -18.2424 -14.6497 -14.6497 -14.6496 -14.6496 -14.5643 -14.5643 -14.5638 -14.5638 -11.7446 -11.7446 -11.7446 -11.7446 -11.6276 -11.6276 -11.6273 -11.6273 -11.5980 -11.5980 -11.5972 -11.5972 -5.2783 -5.2783 -5.2752 -5.2752 -3.7662 -3.7662 -3.7629 -3.7629 -3.0752 -3.0752 -3.0464 -3.0464 0.0718 0.0718 0.0903 0.0903 5.1007 5.1007 5.1338 5.1338 5.1752 5.1752 5.2064 5.2064 5.5232 5.5232 5.6027 5.6027 5.6785 5.6785 5.7065 5.7065 5.7334 5.7334 5.7477 5.7477 6.3839 6.3839 6.5107 6.5107 7.4705 7.4705 7.7720 7.7720 8.8867 8.8867 8.9783 8.9783 9.8256 9.8256 10.5403 10.5403 11.2747 11.2747 11.5465 11.5465 12.1718 12.1718 12.3897 12.3897 12.9943 12.9943 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 ( 6940 PWs) bands (ev): -18.2383 -18.2383 -18.2373 -18.2373 -14.6387 -14.6387 -14.6385 -14.6385 -14.5708 -14.5708 -14.5703 -14.5703 -11.7230 -11.7230 -11.7229 -11.7229 -11.6257 -11.6257 -11.6252 -11.6252 -11.6094 -11.6094 -11.6081 -11.6081 -5.3941 -5.3941 -5.3893 -5.3893 -3.8882 -3.8882 -3.8880 -3.8880 -3.0835 -3.0835 -3.0532 -3.0532 0.3756 0.3756 0.3806 0.3806 5.0557 5.0557 5.1510 5.1510 5.1815 5.1815 5.2521 5.2521 5.4536 5.4536 5.6543 5.6543 5.6910 5.6910 5.7497 5.7497 5.7982 5.7982 5.8492 5.8492 6.6026 6.6026 6.7367 6.7367 7.2099 7.2099 7.8106 7.8106 9.1233 9.1233 9.2794 9.2794 10.1496 10.1496 10.4149 10.4149 10.6524 10.6524 10.8639 10.8639 11.8831 11.8831 12.3366 12.3366 12.5580 12.5580 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 0.9986 0.9986 0.0074 0.0074 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 0.1805 ( 6890 PWs) bands (ev): -18.2380 -18.2380 -18.2375 -18.2375 -14.6386 -14.6386 -14.6386 -14.6386 -14.5707 -14.5707 -14.5704 -14.5704 -11.7230 -11.7230 -11.7230 -11.7230 -11.6256 -11.6256 -11.6253 -11.6253 -11.6091 -11.6091 -11.6085 -11.6085 -5.3933 -5.3933 -5.3909 -5.3909 -3.8886 -3.8886 -3.8883 -3.8883 -3.0746 -3.0746 -3.0595 -3.0595 0.3798 0.3798 0.3824 0.3824 5.1015 5.1015 5.1553 5.1553 5.1854 5.1854 5.2220 5.2220 5.5048 5.5048 5.6545 5.6545 5.6926 5.6926 5.7171 5.7171 5.7658 5.7658 5.7679 5.7679 6.4692 6.4692 6.6071 6.6071 7.4903 7.4903 7.9176 7.9176 9.1336 9.1336 9.3937 9.3937 9.6504 9.6504 10.3005 10.3005 11.0837 11.0837 11.6811 11.6811 11.8451 11.8451 12.0085 12.0085 12.1431 12.1431 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 0.9970 0.9970 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 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 6880 PWs) bands (ev): -18.2475 -18.2475 -18.2434 -18.2434 -14.6641 -14.6641 -14.6454 -14.6454 -14.5625 -14.5625 -14.5597 -14.5597 -11.7663 -11.7663 -11.7427 -11.7427 -11.6287 -11.6287 -11.6275 -11.6275 -11.5942 -11.5942 -11.5923 -11.5923 -5.2851 -5.2851 -5.1363 -5.1363 -3.8527 -3.8527 -3.5182 -3.5182 -3.1361 -3.1361 -3.0221 -3.0221 -0.1617 -0.1617 0.0176 0.0176 5.0882 5.0882 5.1378 5.1378 5.1614 5.1614 5.2044 5.2044 5.5299 5.5299 5.6081 5.6081 5.6484 5.6484 5.6944 5.6944 5.7348 5.7348 5.7773 5.7773 6.4152 6.4152 6.5058 6.5058 7.3009 7.3009 7.8986 7.8986 8.8122 8.8122 8.8858 8.8858 9.5998 9.5998 9.8418 9.8418 11.8664 11.8664 12.0001 12.0001 12.5320 12.5320 12.7650 12.7650 13.0235 13.0235 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 ( 6893 PWs) bands (ev): -18.2472 -18.2472 -18.2437 -18.2437 -14.6641 -14.6641 -14.6454 -14.6454 -14.5624 -14.5624 -14.5598 -14.5598 -11.7663 -11.7663 -11.7427 -11.7427 -11.6286 -11.6286 -11.6276 -11.6276 -11.5937 -11.5937 -11.5928 -11.5928 -5.2854 -5.2854 -5.1367 -5.1367 -3.8534 -3.8534 -3.5189 -3.5189 -3.1263 -3.1263 -3.0296 -3.0296 -0.1551 -0.1551 0.0181 0.0181 5.1048 5.1048 5.1184 5.1184 5.1742 5.1742 5.1838 5.1838 5.5313 5.5313 5.5797 5.5797 5.6485 5.6485 5.6870 5.6870 5.7335 5.7335 5.7554 5.7554 6.4004 6.4004 6.4960 6.4960 7.4655 7.4655 7.7070 7.7070 8.6237 8.6237 8.8048 8.8048 10.1009 10.1009 10.3485 10.3485 11.3585 11.3585 11.8221 11.8221 12.3609 12.3609 12.8950 12.8950 13.2216 13.2217 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 ( 6926 PWs) bands (ev): -18.2412 -18.2412 -18.2344 -18.2344 -14.6596 -14.6596 -14.6185 -14.6185 -14.5709 -14.5709 -14.5690 -14.5690 -11.7490 -11.7490 -11.6975 -11.6975 -11.6276 -11.6276 -11.6260 -11.6260 -11.6095 -11.6095 -11.6051 -11.6051 -5.4974 -5.4974 -5.2197 -5.2197 -4.1807 -4.1807 -3.6150 -3.6150 -3.1867 -3.1867 -3.0383 -3.0383 0.2746 0.2746 0.5795 0.5795 5.0874 5.0874 5.1391 5.1391 5.1759 5.1759 5.2392 5.2392 5.4631 5.4631 5.6283 5.6283 5.6844 5.6844 5.7379 5.7379 5.7624 5.7624 5.8291 5.8291 6.6282 6.6282 6.8167 6.8167 7.4404 7.4404 7.8480 7.8480 8.7095 8.7095 8.9750 8.9750 9.4739 9.4739 10.3403 10.3403 10.9179 10.9179 11.7332 11.7332 11.8927 11.8927 11.9717 11.9717 12.3617 12.3617 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 ( 6917 PWs) bands (ev): -18.2411 -18.2411 -18.2344 -18.2344 -14.6596 -14.6596 -14.6185 -14.6185 -14.5709 -14.5709 -14.5691 -14.5691 -11.7490 -11.7490 -11.6975 -11.6975 -11.6276 -11.6276 -11.6260 -11.6260 -11.6094 -11.6094 -11.6052 -11.6052 -5.4977 -5.4977 -5.2201 -5.2201 -4.1812 -4.1812 -3.6153 -3.6153 -3.1840 -3.1840 -3.0385 -3.0385 0.2782 0.2782 0.5824 0.5824 5.0994 5.0994 5.1332 5.1332 5.1872 5.1872 5.2310 5.2310 5.4866 5.4866 5.6111 5.6111 5.6911 5.6911 5.7321 5.7321 5.7594 5.7594 5.8021 5.8021 6.5017 6.5017 6.7042 6.7042 7.5968 7.5968 7.8924 7.8924 8.5551 8.5551 9.0397 9.0397 9.7175 9.7175 10.5496 10.5496 11.0185 11.0185 11.6208 11.6208 11.7977 11.7977 12.0812 12.0812 12.6031 12.6031 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 ( 6960 PWs) bands (ev): -18.2403 -18.2403 -18.2302 -18.2302 -14.6652 -14.6652 -14.5995 -14.5995 -14.5748 -14.5748 -14.5735 -14.5735 -11.7515 -11.7515 -11.6680 -11.6680 -11.6299 -11.6299 -11.6260 -11.6260 -11.6187 -11.6187 -11.6081 -11.6081 -5.5893 -5.5893 -5.1521 -5.1521 -4.4081 -4.4081 -3.5178 -3.5178 -3.3002 -3.3002 -3.0432 -3.0432 0.4012 0.4012 0.8473 0.8473 5.1162 5.1162 5.1358 5.1358 5.1759 5.1759 5.2084 5.2084 5.4718 5.4718 5.5902 5.5902 5.7052 5.7052 5.7325 5.7325 5.7680 5.7680 5.8092 5.8092 6.9711 6.9711 7.2132 7.2132 7.5594 7.5594 7.8676 7.8676 8.1767 8.1767 8.5212 8.5212 9.0597 9.0597 10.8375 10.8375 11.0053 11.0053 11.0969 11.0969 11.5968 11.5968 11.7229 11.7229 13.7648 13.7649 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 0.1805 ( 6933 PWs) bands (ev): -18.2403 -18.2403 -18.2302 -18.2302 -14.6652 -14.6652 -14.5995 -14.5995 -14.5749 -14.5749 -14.5735 -14.5735 -11.7515 -11.7515 -11.6680 -11.6680 -11.6299 -11.6299 -11.6260 -11.6260 -11.6186 -11.6186 -11.6081 -11.6081 -5.5897 -5.5897 -5.1524 -5.1524 -4.4086 -4.4086 -3.5176 -3.5176 -3.2995 -3.2995 -3.0419 -3.0419 0.4048 0.4048 0.8505 0.8505 5.0860 5.0860 5.1010 5.1010 5.2219 5.2219 5.2388 5.2388 5.4542 5.4542 5.6055 5.6055 5.7124 5.7124 5.7680 5.7680 5.7702 5.7702 5.8146 5.8146 6.7718 6.7718 7.0980 7.0980 7.4572 7.4572 7.6749 7.6749 8.3041 8.3041 8.8002 8.8002 9.5953 9.5953 10.5867 10.5867 11.1242 11.1242 11.4598 11.4598 11.4913 11.4913 11.7212 11.7212 13.1194 13.1215 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 9.2127 ev ! total energy = -603.55855256 Ry Harris-Foulkes estimate = -603.55855256 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -179.79401887 Ry hartree contribution = 136.51635338 Ry xc contribution = -150.25065502 Ry ewald contribution = -410.03022676 Ry smearing contrib. (-TS) = -0.00000530 Ry convergence has been achieved in 8 iterations Writing output data file BaAgBi.save init_run : 1.96s CPU 2.14s WALL ( 1 calls) electrons : 43.33s CPU 46.16s WALL ( 1 calls) Called by init_run: wfcinit : 1.10s CPU 1.14s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 34.50s CPU 34.84s WALL ( 9 calls) sum_band : 6.66s CPU 7.96s WALL ( 9 calls) v_of_rho : 0.09s 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 : 2.19s CPU 3.47s WALL ( 9 calls) mix_rho : 0.06s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.10s WALL ( 266 calls) cegterg : 33.02s CPU 33.27s WALL ( 126 calls) Called by sum_band: sum_band:bec : 0.94s CPU 0.89s WALL ( 126 calls) addusdens : 1.56s CPU 2.80s WALL ( 9 calls) Called by *egterg: h_psi : 21.07s CPU 21.31s WALL ( 616 calls) s_psi : 1.61s CPU 1.57s WALL ( 616 calls) g_psi : 0.03s CPU 0.05s WALL ( 476 calls) cdiaghg : 7.49s CPU 7.61s WALL ( 588 calls) cegterg:over : 1.27s CPU 1.30s WALL ( 476 calls) cegterg:upda : 1.10s CPU 1.08s WALL ( 476 calls) cegterg:last : 0.40s CPU 0.36s WALL ( 126 calls) cdiaghg:chol : 0.44s CPU 0.45s WALL ( 588 calls) cdiaghg:inve : 0.36s CPU 0.32s WALL ( 588 calls) cdiaghg:para : 0.55s CPU 0.58s WALL ( 1176 calls) Called by h_psi: h_psi:vloc : 17.97s CPU 18.15s WALL ( 616 calls) h_psi:vnl : 3.04s CPU 3.08s WALL ( 616 calls) add_vuspsi : 1.66s CPU 1.70s WALL ( 616 calls) General routines calbec : 1.85s CPU 1.85s WALL ( 742 calls) fft : 0.32s CPU 0.30s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 19.25s CPU 19.50s WALL ( 144212 calls) interpolate : 0.07s CPU 0.08s WALL ( 72 calls) Parallel routines fft_scatter : 5.28s CPU 5.33s WALL ( 144557 calls) PWSCF : 49.60s CPU 53.81s WALL This run was terminated on: 18:16: 3 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=