Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:16:35 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 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 74 29 8 5396 1357 210 Max 75 30 9 5405 1392 217 Sum 2677 1069 313 194389 49545 7645 bravais-lattice index = 14 lattice parameter (alat) = 9.2143 a.u. unit-cell volume = 1178.2851 (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)= 9.214304 celldm(2)= 1.000000 celldm(3)= 1.739130 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 1.739130 ) 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 0.575000 ) 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 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 Bi 15.00 208.98040 Bi( 1.00) Sr 10.00 87.62000 Sr( 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 ) ( -0.8695652 ) 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 ) ( 0.8695652 ) 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 ) ( -0.8695652 ) 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 ) ( -0.8695652 ) 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 ) ( 0.8695652 ) 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 ) ( 0.8695652 ) 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 ) ( 0.8695652 ) 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 ) ( -0.8695652 ) 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 ) ( 0.8695652 ) 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 ) ( 0.8695652 ) 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 ) ( -0.8695652 ) 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 ) ( -0.8695652 ) 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 0.1916667), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1916667), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1916667), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1916667), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1916667), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1916667), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1916667), 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: 194389 G-vectors FFT dimensions: ( 64, 64, 120) Smooth grid: 49545 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 368, 86) NL pseudopotentials 0.57 Mb ( 184, 204) Each V/rho on FFT grid 0.25 Mb ( 16384) Each G-vector array 0.04 Mb ( 5398) G-vector shells 0.02 Mb ( 2452) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.93 Mb ( 368, 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 71.98229, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 49.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.13E-05, avg # of iterations = 7.8 total cpu time spent up to now is 17.0 secs total energy = -618.84150256 Ry Harris-Foulkes estimate = -618.84571508 Ry estimated scf accuracy < 0.02543409 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-05, avg # of iterations = 2.0 total cpu time spent up to now is 20.4 secs total energy = -618.84416503 Ry Harris-Foulkes estimate = -618.84476074 Ry estimated scf accuracy < 0.00286971 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-06, avg # of iterations = 4.1 total cpu time spent up to now is 25.1 secs total energy = -618.84454952 Ry Harris-Foulkes estimate = -618.84517101 Ry estimated scf accuracy < 0.00116484 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-06, avg # of iterations = 2.8 total cpu time spent up to now is 28.7 secs total energy = -618.84485409 Ry Harris-Foulkes estimate = -618.84498229 Ry estimated scf accuracy < 0.00028037 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-07, avg # of iterations = 2.5 total cpu time spent up to now is 32.3 secs total energy = -618.84492423 Ry Harris-Foulkes estimate = -618.84492770 Ry estimated scf accuracy < 0.00001221 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-08, avg # of iterations = 2.9 total cpu time spent up to now is 36.0 secs total energy = -618.84492660 Ry Harris-Foulkes estimate = -618.84492660 Ry estimated scf accuracy < 0.00000030 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-10, avg # of iterations = 3.6 total cpu time spent up to now is 40.4 secs total energy = -618.84492671 Ry Harris-Foulkes estimate = -618.84492672 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-11, avg # of iterations = 3.3 total cpu time spent up to now is 44.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6203 PWs) bands (ev): -25.8339 -25.8339 -25.8279 -25.8279 -13.7409 -13.7409 -13.7402 -13.7402 -13.6806 -13.6806 -13.6803 -13.6803 -10.7929 -10.7929 -10.7884 -10.7884 -10.7295 -10.7295 -10.7280 -10.7280 -10.7055 -10.7055 -10.7041 -10.7041 -8.6602 -8.6602 -8.6183 -8.6183 -7.5821 -7.5821 -7.4770 -7.4770 -7.4718 -7.4718 -7.4524 -7.4524 -1.0716 -1.0716 -0.6173 -0.6173 4.4377 4.4377 4.5239 4.5239 4.5836 4.5836 4.7216 4.7216 4.9423 4.9423 5.0901 5.0901 5.3763 5.3763 5.4823 5.4823 5.4986 5.4986 5.7544 5.7544 6.2731 6.2731 8.8884 8.8884 8.9480 8.9480 9.6543 9.6543 9.7226 9.7226 10.2444 10.2444 10.5778 10.5778 11.0047 11.0047 11.3620 11.3620 11.8128 11.8128 11.8411 11.8411 12.8115 12.8116 12.8214 12.8214 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 0.6108 0.6108 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 0.1917 ( 6154 PWs) bands (ev): -25.8324 -25.8324 -25.8294 -25.8294 -13.7407 -13.7407 -13.7404 -13.7404 -13.6805 -13.6805 -13.6803 -13.6803 -10.7918 -10.7918 -10.7896 -10.7896 -10.7291 -10.7291 -10.7283 -10.7283 -10.7051 -10.7051 -10.7044 -10.7044 -8.6489 -8.6489 -8.6279 -8.6279 -7.5576 -7.5576 -7.5051 -7.5051 -7.4670 -7.4670 -7.4573 -7.4573 -0.9634 -0.9634 -0.7368 -0.7368 4.4594 4.4594 4.5026 4.5026 4.6181 4.6181 4.6872 4.6872 4.9644 4.9644 5.0331 5.0331 5.4053 5.4053 5.4663 5.4663 5.4946 5.4946 5.5767 5.5767 6.9242 6.9242 8.0779 8.0779 9.1298 9.1298 9.5699 9.5699 9.8842 9.8842 10.3269 10.3269 10.4389 10.4389 10.4937 10.4937 12.0734 12.0734 12.1125 12.1125 12.2996 12.2996 12.8620 12.8621 12.8993 12.8993 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 0.0036 0.0036 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 ( 6173 PWs) bands (ev): -25.8334 -25.8334 -25.8275 -25.8275 -13.7410 -13.7410 -13.7407 -13.7407 -13.6806 -13.6806 -13.6799 -13.6799 -10.7925 -10.7925 -10.7895 -10.7895 -10.7301 -10.7301 -10.7290 -10.7290 -10.7041 -10.7041 -10.7037 -10.7037 -8.6604 -8.6604 -8.6236 -8.6236 -7.5793 -7.5793 -7.4871 -7.4871 -7.4761 -7.4761 -7.4606 -7.4606 -0.9350 -0.9350 -0.5875 -0.5875 4.5091 4.5091 4.5256 4.5256 4.6691 4.6691 4.7497 4.7497 4.9521 4.9521 5.0372 5.0372 5.3746 5.3746 5.4275 5.4275 5.5011 5.5011 5.7298 5.7298 6.6657 6.6657 7.9005 7.9005 8.1281 8.1281 9.0910 9.0910 9.1199 9.1199 9.9816 9.9816 10.8079 10.8079 11.3254 11.3254 11.7704 11.7704 12.2005 12.2005 12.7786 12.7786 13.0439 13.0440 13.2570 13.2570 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 0.1917 ( 6191 PWs) bands (ev): -25.8320 -25.8320 -25.8290 -25.8290 -13.7409 -13.7409 -13.7408 -13.7408 -13.6804 -13.6804 -13.6800 -13.6800 -10.7918 -10.7918 -10.7903 -10.7903 -10.7298 -10.7298 -10.7292 -10.7292 -10.7040 -10.7040 -10.7038 -10.7038 -8.6504 -8.6504 -8.6321 -8.6321 -7.5562 -7.5562 -7.5069 -7.5069 -7.4771 -7.4771 -7.4663 -7.4663 -0.8502 -0.8502 -0.6765 -0.6765 4.5109 4.5109 4.5190 4.5190 4.6856 4.6856 4.7272 4.7272 4.9596 4.9596 4.9983 4.9983 5.3803 5.3803 5.4061 5.4061 5.5297 5.5297 5.6237 5.6237 7.0943 7.0943 7.6989 7.6989 8.2678 8.2678 8.8796 8.8796 9.2515 9.2515 9.6549 9.6549 11.0339 11.0339 11.4743 11.4743 11.8373 11.8373 12.1177 12.1177 12.5812 12.5812 12.7526 12.7526 13.0253 13.0253 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 ( 6203 PWs) bands (ev): -25.8326 -25.8326 -25.8268 -25.8268 -13.7419 -13.7419 -13.7411 -13.7411 -13.6804 -13.6804 -13.6791 -13.6791 -10.7926 -10.7926 -10.7907 -10.7907 -10.7339 -10.7339 -10.7281 -10.7281 -10.7035 -10.7035 -10.7010 -10.7010 -8.6612 -8.6612 -8.6346 -8.6346 -7.5743 -7.5743 -7.5143 -7.5143 -7.4775 -7.4775 -7.4748 -7.4748 -0.6472 -0.6472 -0.5138 -0.5138 4.5639 4.5639 4.6852 4.6852 4.8345 4.8345 4.8889 4.8889 4.9504 4.9504 5.0077 5.0077 5.3590 5.3590 5.3997 5.3997 5.5169 5.5169 5.6643 5.6643 6.4877 6.4877 6.8713 6.8713 7.6003 7.6003 8.3101 8.3101 8.6841 8.6841 9.3726 9.3726 10.4513 10.4513 11.4882 11.4882 11.6938 11.6938 12.9274 12.9274 13.5733 13.5733 13.6343 13.6346 13.8986 13.8986 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 0.1917 ( 6216 PWs) bands (ev): -25.8312 -25.8312 -25.8283 -25.8283 -13.7417 -13.7417 -13.7413 -13.7413 -13.6801 -13.6801 -13.6794 -13.6794 -10.7921 -10.7921 -10.7912 -10.7912 -10.7325 -10.7325 -10.7296 -10.7296 -10.7029 -10.7029 -10.7016 -10.7016 -8.6537 -8.6537 -8.6405 -8.6405 -7.5542 -7.5542 -7.5178 -7.5178 -7.4895 -7.4895 -7.4825 -7.4825 -0.6121 -0.6121 -0.5454 -0.5454 4.5918 4.5918 4.6535 4.6535 4.8456 4.8456 4.8738 4.8738 4.9455 4.9455 4.9717 4.9717 5.3633 5.3633 5.3831 5.3831 5.5502 5.5502 5.6189 5.6189 6.5175 6.5175 6.6928 6.6928 8.0498 8.0498 8.3273 8.3273 8.7841 8.7841 9.3234 9.3234 10.6887 10.6887 11.0584 11.0584 11.6263 11.6263 12.3149 12.3149 13.3333 13.3333 13.4774 13.4774 13.5780 13.5780 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 ( 6216 PWs) bands (ev): -25.8322 -25.8322 -25.8265 -25.8265 -13.7424 -13.7424 -13.7413 -13.7413 -13.6803 -13.6803 -13.6787 -13.6787 -10.7936 -10.7936 -10.7904 -10.7904 -10.7358 -10.7358 -10.7275 -10.7275 -10.7034 -10.7034 -10.6996 -10.6996 -8.6617 -8.6617 -8.6402 -8.6402 -7.5723 -7.5723 -7.5275 -7.5275 -7.4832 -7.4832 -7.4761 -7.4761 -0.5289 -0.5289 -0.4336 -0.4336 4.7000 4.7000 4.8289 4.8289 4.8474 4.8474 4.8910 4.8910 4.9594 4.9594 5.1537 5.1537 5.3918 5.3918 5.4181 5.4181 5.4206 5.4206 5.5239 5.5239 6.0156 6.0156 6.3436 6.3436 7.8683 7.8683 8.0878 8.0878 8.7886 8.7886 8.8588 8.8588 10.2321 10.2321 11.1751 11.1751 12.0215 12.0215 13.2213 13.2213 13.8183 13.8191 14.0396 14.0397 14.0455 14.0455 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 0.7940 0.7940 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 0.1917 ( 6222 PWs) bands (ev): -25.8307 -25.8307 -25.8279 -25.8279 -13.7421 -13.7421 -13.7416 -13.7416 -13.6799 -13.6799 -13.6791 -13.6791 -10.7928 -10.7928 -10.7912 -10.7912 -10.7338 -10.7338 -10.7297 -10.7297 -10.7024 -10.7024 -10.7005 -10.7005 -8.6555 -8.6555 -8.6448 -8.6448 -7.5541 -7.5541 -7.5269 -7.5269 -7.4920 -7.4920 -7.4890 -7.4890 -0.5038 -0.5038 -0.4561 -0.4561 4.7605 4.7605 4.8216 4.8216 4.8492 4.8492 4.8787 4.8787 4.9701 4.9701 5.0662 5.0662 5.4078 5.4078 5.4158 5.4158 5.4430 5.4430 5.4979 5.4979 6.0383 6.0383 6.1856 6.1856 7.9784 7.9784 8.1009 8.1009 8.9920 8.9920 9.1926 9.1926 10.5142 10.5142 10.8491 10.8491 11.5278 11.5278 12.0173 12.0173 13.7780 13.7780 13.9845 13.9845 14.0853 14.0854 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 ( 6200 PWs) bands (ev): -25.8328 -25.8328 -25.8270 -25.8270 -13.7416 -13.7416 -13.7411 -13.7411 -13.6804 -13.6804 -13.6793 -13.6793 -10.7925 -10.7925 -10.7905 -10.7905 -10.7325 -10.7325 -10.7289 -10.7289 -10.7033 -10.7033 -10.7020 -10.7020 -8.6609 -8.6609 -8.6318 -8.6318 -7.5752 -7.5752 -7.5059 -7.5059 -7.4784 -7.4784 -7.4723 -7.4723 -0.7193 -0.7193 -0.5368 -0.5368 4.5333 4.5333 4.6259 4.6259 4.8212 4.8212 4.8497 4.8497 4.9609 4.9609 4.9971 4.9971 5.3612 5.3612 5.3963 5.3963 5.5173 5.5173 5.6977 5.6977 6.9003 6.9003 7.0987 7.0987 7.4098 7.4098 8.2766 8.2766 8.5583 8.5583 9.4534 9.4534 11.4244 11.4244 11.6616 11.6616 11.7571 11.7571 12.2058 12.2058 13.3941 13.3941 13.4987 13.4987 13.5551 13.5551 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 0.1917 ( 6213 PWs) bands (ev): -25.8314 -25.8314 -25.8285 -25.8285 -13.7416 -13.7416 -13.7411 -13.7411 -13.6801 -13.6801 -13.6796 -13.6796 -10.7924 -10.7924 -10.7906 -10.7906 -10.7317 -10.7317 -10.7296 -10.7296 -10.7030 -10.7030 -10.7023 -10.7023 -8.6528 -8.6528 -8.6383 -8.6383 -7.5541 -7.5541 -7.5122 -7.5122 -7.4894 -7.4894 -7.4792 -7.4792 -0.6725 -0.6725 -0.5811 -0.5811 4.5503 4.5503 4.6044 4.6044 4.8170 4.8170 4.8373 4.8373 4.9543 4.9543 4.9764 4.9764 5.3555 5.3555 5.3845 5.3845 5.5546 5.5546 5.6365 5.6365 6.8522 6.8522 7.0058 7.0058 7.8841 7.8841 8.2961 8.2961 8.6616 8.6616 9.2846 9.2846 11.2472 11.2472 11.6971 11.6971 11.8994 11.8994 12.0895 12.0895 12.6123 12.6123 12.9302 12.9302 13.7751 13.7751 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 ( 6219 PWs) bands (ev): -25.8322 -25.8322 -25.8265 -25.8265 -13.7425 -13.7425 -13.7412 -13.7412 -13.6800 -13.6800 -13.6789 -13.6789 -10.7940 -10.7940 -10.7900 -10.7900 -10.7346 -10.7346 -10.7289 -10.7289 -10.7027 -10.7027 -10.7003 -10.7003 -8.6615 -8.6615 -8.6400 -8.6400 -7.5710 -7.5710 -7.5236 -7.5236 -7.4847 -7.4847 -7.4804 -7.4804 -0.5089 -0.5089 -0.4575 -0.4575 4.6716 4.6716 4.7701 4.7701 4.8956 4.8956 4.9568 4.9568 4.9885 4.9885 5.1530 5.1530 5.3425 5.3425 5.4060 5.4060 5.4821 5.4821 5.6096 5.6096 6.1519 6.1519 6.4080 6.4080 7.3241 7.3241 7.9178 7.9178 8.3338 8.3338 9.0176 9.0176 11.3612 11.3612 11.4980 11.4980 12.2746 12.2746 12.9076 12.9076 13.0977 13.0977 13.6093 13.6093 13.6956 13.6956 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 0.1917 ( 6212 PWs) bands (ev): -25.8307 -25.8307 -25.8279 -25.8279 -13.7424 -13.7424 -13.7413 -13.7413 -13.6798 -13.6798 -13.6792 -13.6792 -10.7938 -10.7938 -10.7901 -10.7901 -10.7337 -10.7337 -10.7300 -10.7300 -10.7021 -10.7021 -10.7008 -10.7008 -8.6554 -8.6554 -8.6445 -8.6445 -7.5519 -7.5519 -7.5212 -7.5212 -7.4975 -7.4975 -7.4918 -7.4918 -0.4947 -0.4947 -0.4687 -0.4687 4.6999 4.6999 4.7561 4.7561 4.8885 4.8885 4.9348 4.9348 5.0019 5.0019 5.1195 5.1195 5.3463 5.3463 5.3953 5.3953 5.5162 5.5162 5.5861 5.5861 6.1611 6.1611 6.3114 6.3114 7.3745 7.3745 7.8418 7.8418 8.7522 8.7522 9.1913 9.1913 10.9936 10.9936 11.2280 11.2280 12.2602 12.2602 12.4660 12.4660 13.2286 13.2286 13.7211 13.7211 13.8832 13.8832 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 ( 6204 PWs) bands (ev): -25.8319 -25.8319 -25.8263 -25.8263 -13.7428 -13.7428 -13.7412 -13.7412 -13.6795 -13.6795 -13.6793 -13.6793 -10.7948 -10.7948 -10.7893 -10.7893 -10.7339 -10.7339 -10.7304 -10.7304 -10.7014 -10.7014 -10.7009 -10.7009 -8.6615 -8.6615 -8.6426 -8.6426 -7.5683 -7.5683 -7.5257 -7.5257 -7.4895 -7.4895 -7.4858 -7.4858 -0.4370 -0.4370 -0.4306 -0.4306 4.7658 4.7658 4.8242 4.8242 4.8723 4.8723 5.0051 5.0051 5.1008 5.1008 5.2633 5.2633 5.3357 5.3357 5.3420 5.3420 5.5589 5.5589 5.6863 5.6863 6.1103 6.1103 6.2582 6.2582 6.3829 6.3829 7.6310 7.6310 8.6686 8.6686 8.7984 8.7984 11.9517 11.9517 12.0457 12.0457 12.5547 12.5547 12.7076 12.7076 12.8396 12.8396 12.9908 12.9908 13.6917 13.6918 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 0.1917 ( 6213 PWs) bands (ev): -25.8305 -25.8305 -25.8277 -25.8277 -13.7428 -13.7428 -13.7412 -13.7412 -13.6795 -13.6795 -13.6793 -13.6793 -10.7948 -10.7948 -10.7894 -10.7894 -10.7342 -10.7342 -10.7303 -10.7303 -10.7014 -10.7014 -10.7007 -10.7007 -8.6563 -8.6563 -8.6462 -8.6462 -7.5490 -7.5490 -7.5167 -7.5167 -7.5077 -7.5077 -7.4986 -7.4986 -0.4361 -0.4361 -0.4297 -0.4297 4.7611 4.7611 4.8236 4.8236 4.8734 4.8734 5.0019 5.0019 5.0912 5.0912 5.2433 5.2433 5.3392 5.3392 5.3576 5.3576 5.5362 5.5362 5.6847 5.6847 6.0669 6.0669 6.2886 6.2886 6.4883 6.4883 7.4132 7.4132 8.9453 8.9453 9.0925 9.0925 11.2329 11.2329 11.2589 11.2589 12.9906 12.9906 13.1473 13.1473 13.3352 13.3352 13.4719 13.4719 13.8053 13.8054 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 10.2505 ev ! total energy = -618.84492671 Ry Harris-Foulkes estimate = -618.84492671 Ry estimated scf accuracy < 3.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -184.98668800 Ry hartree contribution = 137.92662806 Ry xc contribution = -146.11200484 Ry ewald contribution = -425.67282041 Ry smearing contrib. (-TS) = -0.00004152 Ry convergence has been achieved in 8 iterations Writing output data file SrAgBi.save init_run : 1.73s CPU 1.92s WALL ( 1 calls) electrons : 36.63s CPU 39.38s WALL ( 1 calls) Called by init_run: wfcinit : 0.94s CPU 0.97s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 29.48s CPU 29.85s WALL ( 9 calls) sum_band : 5.36s CPU 6.50s 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 : 1.78s CPU 3.09s WALL ( 9 calls) mix_rho : 0.04s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 266 calls) cegterg : 28.10s CPU 28.42s WALL ( 126 calls) Called by sum_band: sum_band:bec : 0.90s CPU 0.88s WALL ( 126 calls) addusdens : 1.36s CPU 2.47s WALL ( 9 calls) Called by *egterg: h_psi : 14.86s CPU 15.03s WALL ( 638 calls) s_psi : 1.48s CPU 1.47s WALL ( 638 calls) g_psi : 0.04s CPU 0.04s WALL ( 498 calls) cdiaghg : 8.76s CPU 8.94s WALL ( 610 calls) cegterg:over : 1.35s CPU 1.32s WALL ( 498 calls) cegterg:upda : 1.19s CPU 1.13s WALL ( 498 calls) cegterg:last : 0.39s CPU 0.36s WALL ( 128 calls) cdiaghg:chol : 0.49s CPU 0.54s WALL ( 610 calls) cdiaghg:inve : 0.40s CPU 0.38s WALL ( 610 calls) cdiaghg:para : 0.64s CPU 0.70s WALL ( 1220 calls) Called by h_psi: h_psi:vloc : 11.70s CPU 11.90s WALL ( 638 calls) h_psi:vnl : 3.11s CPU 3.06s WALL ( 638 calls) add_vuspsi : 1.68s CPU 1.67s WALL ( 638 calls) General routines calbec : 1.88s CPU 1.86s WALL ( 764 calls) fft : 0.31s CPU 0.31s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 12.15s CPU 12.40s WALL ( 146592 calls) interpolate : 0.07s CPU 0.07s WALL ( 72 calls) Parallel routines fft_scatter : 4.84s CPU 4.97s WALL ( 146937 calls) PWSCF : 42.40s CPU 46.47s WALL This run was terminated on: 18:17:22 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=