Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:49 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 51 14 1878 1713 252 Max 55 52 16 1881 1736 255 Sum 3931 3691 1039 135285 124053 18177 bravais-lattice index = 14 lattice parameter (alat) = 16.4085 a.u. unit-cell volume = 2598.2632 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 212.0000 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)= 16.408491 celldm(2)= 1.000000 celldm(3)= 0.679120 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.679120 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.472494 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Zr 4.00 91.22400 Zr( 1.00) Pb 14.00 207.20000 Pb( 1.00) Si 4.00 28.08550 Si( 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 ) ( 0.3395601 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3395601 ) 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 ) ( 0.3395601 ) 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 ) ( 0.3395601 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3395601 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3395601 ) 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 ) ( 0.3395601 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3395601 ) 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 ) ( 0.3395601 ) 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 ) ( 0.3395601 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3395601 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3395601 ) 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3681234), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7362468), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3681234), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7362468), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3681234), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7362468), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 135285 G-vectors FFT dimensions: ( 80, 80, 54) Smooth grid: 124053 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.07 Mb ( 442, 158) NL pseudopotentials 1.46 Mb ( 221, 432) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.01 Mb ( 1879) G-vector shells 0.01 Mb ( 834) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.26 Mb ( 442, 632) Each subspace H/S matrix 0.17 Mb ( 105, 105) Each matrix 2.08 Mb ( 432, 2, 158) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 131.97107, renormalised to 132.00000 Starting wfc are 304 randomized atomic wfcs total cpu time spent up to now is 8.6 secs per-process dynamical memory: 69.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.70E-04, avg # of iterations = 2.1 total cpu time spent up to now is 25.6 secs total energy = -931.16649562 Ry Harris-Foulkes estimate = -931.75485684 Ry estimated scf accuracy < 0.77956046 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-04, avg # of iterations = 6.1 total cpu time spent up to now is 44.3 secs total energy = -930.87687933 Ry Harris-Foulkes estimate = -932.06846377 Ry estimated scf accuracy < 3.55335360 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-04, avg # of iterations = 5.7 total cpu time spent up to now is 60.6 secs total energy = -931.31831298 Ry Harris-Foulkes estimate = -931.77569691 Ry estimated scf accuracy < 2.04182447 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-04, avg # of iterations = 4.1 total cpu time spent up to now is 72.2 secs total energy = -931.51912093 Ry Harris-Foulkes estimate = -931.53967640 Ry estimated scf accuracy < 0.04905136 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-05, avg # of iterations = 8.6 total cpu time spent up to now is 92.9 secs total energy = -931.53683158 Ry Harris-Foulkes estimate = -931.53934187 Ry estimated scf accuracy < 0.00542719 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-06, avg # of iterations = 3.9 total cpu time spent up to now is 103.7 secs total energy = -931.53775030 Ry Harris-Foulkes estimate = -931.53789209 Ry estimated scf accuracy < 0.00041447 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-07, avg # of iterations = 5.2 total cpu time spent up to now is 118.2 secs total energy = -931.53790271 Ry Harris-Foulkes estimate = -931.53790885 Ry estimated scf accuracy < 0.00002119 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-08, avg # of iterations = 4.7 total cpu time spent up to now is 131.2 secs total energy = -931.53790866 Ry Harris-Foulkes estimate = -931.53790987 Ry estimated scf accuracy < 0.00000322 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-09, avg # of iterations = 4.1 total cpu time spent up to now is 143.3 secs total energy = -931.53790942 Ry Harris-Foulkes estimate = -931.53790954 Ry estimated scf accuracy < 0.00000033 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-10, avg # of iterations = 5.3 total cpu time spent up to now is 156.5 secs total energy = -931.53790952 Ry Harris-Foulkes estimate = -931.53790952 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-12, avg # of iterations = 5.8 total cpu time spent up to now is 173.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15625 PWs) bands (ev): -6.5671 -6.5671 -6.5659 -6.5659 -6.5595 -6.5595 -6.5561 -6.5561 -6.5469 -6.5469 -6.5458 -6.5458 -6.5438 -6.5438 -6.5432 -6.5432 -6.5348 -6.5348 -6.5317 -6.5317 -6.5248 -6.5248 -6.5195 -6.5195 -4.0649 -4.0649 -4.0613 -4.0613 -4.0604 -4.0604 -4.0604 -4.0604 -4.0551 -4.0551 -4.0465 -4.0465 -4.0316 -4.0316 -4.0198 -4.0198 -4.0187 -4.0187 -4.0115 -4.0115 -3.9970 -3.9970 -3.9941 -3.9941 -3.9858 -3.9858 -3.9857 -3.9857 -3.9768 -3.9768 -3.9736 -3.9736 -3.9561 -3.9561 -3.9560 -3.9560 0.6410 0.6410 2.1076 2.1076 2.1106 2.1106 2.8415 2.8415 2.8525 2.8525 2.8640 2.8640 3.1943 3.1943 4.9207 4.9207 6.7647 6.7647 7.1655 7.1655 7.2921 7.2921 7.3642 7.3642 7.3913 7.3913 7.8312 7.8312 8.2623 8.2623 8.5374 8.5374 8.5871 8.5871 8.8887 8.8887 8.9536 8.9536 8.9651 8.9651 8.9672 8.9672 9.0633 9.0633 9.0822 9.0822 9.1866 9.1866 10.1220 10.1220 10.2986 10.2986 10.3045 10.3045 10.3154 10.3154 10.3435 10.3435 10.3691 10.3691 10.6541 10.6541 10.6877 10.6877 10.7312 10.7312 10.7699 10.7699 10.7987 10.7987 10.9230 10.9230 11.1343 11.1343 11.7280 11.7280 12.3531 12.3531 12.4398 12.4398 12.7021 12.7021 13.1998 13.1998 13.2009 13.2009 13.2455 13.2455 13.2623 13.2623 13.3782 13.3783 13.4892 13.4892 13.5176 13.5176 13.5646 13.5677 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3681 ( 15553 PWs) bands (ev): -6.5658 -6.5658 -6.5646 -6.5646 -6.5594 -6.5594 -6.5533 -6.5533 -6.5528 -6.5528 -6.5488 -6.5488 -6.5448 -6.5448 -6.5373 -6.5373 -6.5334 -6.5334 -6.5302 -6.5302 -6.5252 -6.5252 -6.5234 -6.5234 -4.0645 -4.0645 -4.0637 -4.0637 -4.0566 -4.0566 -4.0565 -4.0565 -4.0488 -4.0488 -4.0480 -4.0480 -4.0319 -4.0319 -4.0201 -4.0201 -4.0189 -4.0189 -4.0111 -4.0111 -4.0055 -4.0055 -4.0048 -4.0048 -3.9921 -3.9921 -3.9771 -3.9771 -3.9760 -3.9760 -3.9614 -3.9614 -3.9603 -3.9603 -3.9598 -3.9598 0.9254 0.9254 2.2724 2.2724 2.2740 2.2740 2.6930 2.6930 2.8434 2.8434 2.8517 2.8517 3.0498 3.0498 4.3577 4.3577 6.6961 6.6961 6.8532 6.8532 7.0890 7.0890 7.5251 7.5251 7.6151 7.6151 7.8836 7.8836 8.2835 8.2835 8.6585 8.6585 8.6854 8.6854 8.8519 8.8519 8.9265 8.9265 8.9809 8.9809 9.3086 9.3086 9.3777 9.3777 9.4731 9.4731 9.5385 9.5385 9.5618 9.5618 10.0840 10.0840 10.2168 10.2168 10.3917 10.3917 10.5859 10.5859 10.6032 10.6032 10.6526 10.6526 10.7214 10.7214 10.7548 10.7548 10.8757 10.8757 11.1404 11.1404 11.1856 11.1856 11.1987 11.1987 11.3663 11.3663 12.2100 12.2100 12.2871 12.2871 13.0035 13.0035 13.0655 13.0655 13.0978 13.0978 13.1088 13.1088 13.1485 13.1485 13.1884 13.1884 13.3215 13.3215 13.3379 13.3379 13.5966 13.5966 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3196 0.3196 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7362 ( 15458 PWs) bands (ev): -6.5617 -6.5617 -6.5617 -6.5617 -6.5574 -6.5574 -6.5574 -6.5574 -6.5558 -6.5558 -6.5558 -6.5558 -6.5360 -6.5360 -6.5360 -6.5360 -6.5294 -6.5294 -6.5294 -6.5294 -6.5293 -6.5293 -6.5293 -6.5293 -4.0575 -4.0575 -4.0575 -4.0575 -4.0503 -4.0503 -4.0503 -4.0503 -4.0481 -4.0481 -4.0481 -4.0481 -4.0304 -4.0304 -4.0304 -4.0304 -4.0249 -4.0249 -4.0249 -4.0249 -4.0165 -4.0165 -4.0165 -4.0165 -3.9731 -3.9731 -3.9731 -3.9731 -3.9656 -3.9656 -3.9656 -3.9656 -3.9629 -3.9629 -3.9629 -3.9629 1.7079 1.7079 1.7079 1.7079 2.6377 2.6377 2.6377 2.6377 2.6403 2.6403 2.6403 2.6403 3.5799 3.5799 3.5799 3.5799 6.7613 6.7613 6.7613 6.7613 6.9285 6.9285 6.9285 6.9285 7.9857 7.9857 7.9857 7.9857 8.4730 8.4730 8.4730 8.4730 8.9025 8.9025 8.9025 8.9025 9.0615 9.0615 9.0615 9.0615 9.4242 9.4242 9.4242 9.4242 9.7403 9.7403 9.7403 9.7403 9.9142 9.9142 9.9142 9.9142 10.2459 10.2459 10.2459 10.2459 10.4176 10.4176 10.4176 10.4176 10.9265 10.9265 10.9265 10.9265 11.0403 11.0403 11.0403 11.0403 11.0636 11.0636 11.0636 11.0636 11.6981 11.6981 11.6981 11.6981 12.6627 12.6627 12.6627 12.6627 12.7019 12.7019 12.7019 12.7019 12.9846 12.9846 12.9846 12.9846 13.2083 13.2083 13.2083 13.2085 13.3239 13.3239 13.3240 13.3244 13.3541 13.3542 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 15498 PWs) bands (ev): -6.5649 -6.5649 -6.5631 -6.5631 -6.5604 -6.5604 -6.5532 -6.5532 -6.5500 -6.5500 -6.5476 -6.5476 -6.5463 -6.5463 -6.5410 -6.5410 -6.5346 -6.5346 -6.5310 -6.5310 -6.5257 -6.5257 -6.5203 -6.5203 -4.0629 -4.0629 -4.0619 -4.0619 -4.0585 -4.0585 -4.0572 -4.0572 -4.0507 -4.0507 -4.0498 -4.0498 -4.0278 -4.0278 -4.0229 -4.0229 -4.0165 -4.0165 -4.0075 -4.0075 -4.0012 -4.0012 -3.9990 -3.9990 -3.9919 -3.9919 -3.9821 -3.9821 -3.9786 -3.9786 -3.9696 -3.9696 -3.9601 -3.9601 -3.9553 -3.9553 0.9374 0.9374 1.6833 1.6833 2.0074 2.0074 2.3847 2.3847 2.9404 2.9404 3.2532 3.2532 3.3120 3.3120 4.9123 4.9123 6.7051 6.7051 6.9302 6.9302 7.4158 7.4158 7.6073 7.6073 7.6473 7.6473 7.9529 7.9529 8.2151 8.2151 8.4480 8.4480 8.7758 8.7758 8.8176 8.8176 9.0438 9.0438 9.1165 9.1165 9.1419 9.1419 9.2145 9.2145 9.3199 9.3199 9.3861 9.3861 9.8867 9.8867 10.0086 10.0086 10.1032 10.1032 10.1847 10.1847 10.2956 10.2956 10.3770 10.3770 10.4271 10.4271 10.6196 10.6196 10.6388 10.6388 10.7417 10.7417 10.9266 10.9266 10.9944 10.9944 11.1943 11.1943 11.9067 11.9067 12.1038 12.1038 12.1315 12.1315 12.4620 12.4620 12.6397 12.6397 12.9851 12.9851 13.0616 13.0616 13.2140 13.2140 13.2597 13.2597 13.3487 13.3487 13.4709 13.4709 13.6290 13.6290 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3681 ( 15528 PWs) bands (ev): -6.5654 -6.5654 -6.5627 -6.5627 -6.5602 -6.5602 -6.5536 -6.5536 -6.5524 -6.5524 -6.5507 -6.5507 -6.5425 -6.5425 -6.5384 -6.5384 -6.5334 -6.5334 -6.5299 -6.5299 -6.5265 -6.5265 -6.5229 -6.5229 -4.0650 -4.0650 -4.0610 -4.0610 -4.0575 -4.0575 -4.0544 -4.0544 -4.0500 -4.0500 -4.0445 -4.0445 -4.0333 -4.0333 -4.0263 -4.0263 -4.0176 -4.0176 -4.0108 -4.0108 -4.0062 -4.0062 -4.0044 -4.0044 -3.9879 -3.9879 -3.9801 -3.9801 -3.9733 -3.9733 -3.9628 -3.9628 -3.9607 -3.9607 -3.9600 -3.9600 1.2087 1.2087 1.9045 1.9045 2.1722 2.1722 2.5389 2.5389 2.7800 2.7800 2.9387 2.9387 3.2557 3.2557 4.2179 4.2179 6.7939 6.7939 7.0040 7.0040 7.3695 7.3695 7.4391 7.4391 7.8539 7.8539 8.0345 8.0345 8.2838 8.2838 8.4744 8.4744 8.6124 8.6124 8.8089 8.8089 8.9954 8.9954 9.1274 9.1274 9.2487 9.2487 9.3753 9.3753 9.4494 9.4494 9.6470 9.6470 9.7971 9.7971 9.8979 9.8979 10.1498 10.1498 10.1995 10.1995 10.3625 10.3625 10.5240 10.5240 10.6137 10.6137 10.7404 10.7404 10.7832 10.7832 11.1704 11.1704 11.2428 11.2428 11.3295 11.3295 11.4230 11.4230 11.5414 11.5414 11.9157 11.9157 12.2335 12.2335 12.4293 12.4293 12.5266 12.5266 12.8348 12.8348 12.9139 12.9139 12.9509 12.9509 13.1802 13.1802 13.2067 13.2067 13.4002 13.4002 13.4675 13.4675 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.8756 0.8756 0.0072 0.0072 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7362 ( 15504 PWs) bands (ev): -6.5620 -6.5620 -6.5619 -6.5619 -6.5589 -6.5589 -6.5587 -6.5587 -6.5550 -6.5550 -6.5549 -6.5549 -6.5345 -6.5345 -6.5345 -6.5345 -6.5311 -6.5311 -6.5302 -6.5302 -6.5291 -6.5291 -6.5283 -6.5283 -4.0568 -4.0568 -4.0551 -4.0551 -4.0536 -4.0536 -4.0524 -4.0524 -4.0485 -4.0485 -4.0485 -4.0485 -4.0337 -4.0337 -4.0332 -4.0332 -4.0239 -4.0239 -4.0232 -4.0232 -4.0149 -4.0149 -4.0143 -4.0143 -3.9705 -3.9705 -3.9705 -3.9705 -3.9669 -3.9669 -3.9665 -3.9665 -3.9625 -3.9625 -3.9623 -3.9623 1.9356 1.9356 1.9356 1.9356 2.4381 2.4381 2.4394 2.4394 2.5748 2.5748 2.5763 2.5763 3.4312 3.4312 3.4313 3.4313 6.7813 6.7813 6.8077 6.8077 7.4292 7.4292 7.4910 7.4910 7.9728 7.9728 7.9835 7.9836 8.4409 8.4409 8.4743 8.4743 8.7459 8.7459 8.9406 8.9406 9.0342 9.0342 9.1121 9.1121 9.2620 9.2620 9.2861 9.2861 9.3946 9.3946 9.5127 9.5127 9.9066 9.9066 9.9345 9.9345 10.1705 10.1705 10.1923 10.1923 10.5932 10.5932 10.6158 10.6158 11.0442 11.0442 11.0559 11.0559 11.1139 11.1139 11.1302 11.1302 11.2274 11.2274 11.2564 11.2564 11.8279 11.8279 11.8400 11.8400 12.3185 12.3185 12.3696 12.3696 12.4423 12.4423 12.4929 12.4929 12.8188 12.8188 12.8521 12.8521 12.9591 12.9591 12.9656 12.9656 13.1191 13.1191 13.1636 13.1637 13.2601 13.2603 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9993 0.9993 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 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 ( 15510 PWs) bands (ev): -6.5646 -6.5646 -6.5620 -6.5620 -6.5595 -6.5595 -6.5525 -6.5525 -6.5525 -6.5525 -6.5492 -6.5492 -6.5436 -6.5436 -6.5381 -6.5381 -6.5379 -6.5379 -6.5317 -6.5317 -6.5239 -6.5239 -6.5224 -6.5224 -4.0647 -4.0647 -4.0608 -4.0608 -4.0569 -4.0569 -4.0541 -4.0541 -4.0521 -4.0521 -4.0484 -4.0484 -4.0290 -4.0290 -4.0184 -4.0184 -4.0154 -4.0154 -4.0100 -4.0100 -4.0044 -4.0044 -3.9975 -3.9975 -3.9915 -3.9915 -3.9845 -3.9845 -3.9801 -3.9801 -3.9665 -3.9665 -3.9630 -3.9630 -3.9554 -3.9554 1.4085 1.4085 1.4873 1.4873 1.4929 1.4929 2.3810 2.3810 3.1691 3.1691 3.1771 3.1771 3.3639 3.3639 4.9082 4.9082 6.5897 6.5897 7.1581 7.1581 7.1840 7.1840 7.7273 7.7273 7.7913 7.7913 8.0282 8.0282 8.1638 8.1638 8.5419 8.5419 8.6326 8.6326 9.0932 9.0932 9.1510 9.1510 9.1942 9.1942 9.1972 9.1972 9.2324 9.2324 9.4035 9.4035 9.5500 9.5500 9.5541 9.5541 9.7841 9.7841 9.9038 9.9038 10.1481 10.1481 10.2809 10.2809 10.3513 10.3513 10.4779 10.4779 10.6316 10.6316 10.6453 10.6453 10.6806 10.6806 10.8056 10.8056 11.5480 11.5480 11.5604 11.5604 11.7285 11.7285 11.8051 11.8051 12.0682 12.0682 12.0909 12.0909 12.2654 12.2654 13.1097 13.1097 13.2519 13.2519 13.2641 13.2641 13.3857 13.3858 13.3952 13.3953 13.4260 13.4262 13.4453 13.4455 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3681 ( 15492 PWs) bands (ev): -6.5643 -6.5643 -6.5641 -6.5641 -6.5589 -6.5589 -6.5539 -6.5539 -6.5527 -6.5527 -6.5514 -6.5514 -6.5410 -6.5410 -6.5360 -6.5360 -6.5359 -6.5359 -6.5312 -6.5312 -6.5249 -6.5249 -6.5239 -6.5239 -4.0647 -4.0647 -4.0604 -4.0604 -4.0575 -4.0575 -4.0539 -4.0539 -4.0510 -4.0510 -4.0420 -4.0420 -4.0357 -4.0357 -4.0241 -4.0241 -4.0195 -4.0195 -4.0097 -4.0097 -4.0082 -4.0082 -4.0033 -4.0033 -3.9846 -3.9846 -3.9830 -3.9830 -3.9719 -3.9719 -3.9637 -3.9637 -3.9614 -3.9614 -3.9600 -3.9600 1.6479 1.6479 1.7267 1.7267 1.7318 1.7318 2.4655 2.4655 2.9575 2.9575 2.9629 2.9629 3.2652 3.2652 4.1445 4.1445 6.9169 6.9169 6.9745 6.9745 7.5658 7.5658 7.5681 7.5681 7.7372 7.7372 7.9759 7.9759 8.4162 8.4162 8.4301 8.4301 8.6646 8.6646 8.8248 8.8248 8.9692 8.9692 9.1220 9.1220 9.2062 9.2062 9.2372 9.2372 9.5665 9.5665 9.6825 9.6825 9.8849 9.8849 9.9204 9.9204 10.1456 10.1456 10.2035 10.2035 10.2614 10.2614 10.3388 10.3388 10.5400 10.5400 10.7065 10.7065 11.1192 11.1192 11.1662 11.1662 11.1929 11.1929 11.3931 11.3931 11.4179 11.4179 11.9003 11.9003 12.0376 12.0376 12.2074 12.2074 12.2562 12.2562 12.2804 12.2804 12.4775 12.4775 12.7082 12.7082 12.9348 12.9348 12.9357 12.9357 13.3797 13.3797 13.4020 13.4021 13.4294 13.4294 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0617 0.0617 0.0105 0.0105 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.7362 ( 15504 PWs) bands (ev): -6.5618 -6.5618 -6.5618 -6.5618 -6.5598 -6.5598 -6.5598 -6.5598 -6.5544 -6.5544 -6.5544 -6.5544 -6.5346 -6.5346 -6.5346 -6.5346 -6.5297 -6.5297 -6.5297 -6.5297 -6.5293 -6.5293 -6.5293 -6.5293 -4.0547 -4.0547 -4.0547 -4.0547 -4.0525 -4.0525 -4.0525 -4.0525 -4.0516 -4.0516 -4.0516 -4.0516 -4.0346 -4.0346 -4.0346 -4.0346 -4.0222 -4.0222 -4.0222 -4.0222 -4.0139 -4.0139 -4.0139 -4.0139 -3.9699 -3.9699 -3.9699 -3.9699 -3.9664 -3.9664 -3.9664 -3.9664 -3.9626 -3.9626 -3.9626 -3.9626 2.2246 2.2246 2.2246 2.2246 2.3413 2.3413 2.3413 2.3413 2.3454 2.3454 2.3454 2.3454 3.3805 3.3805 3.3805 3.3805 7.1250 7.1250 7.1250 7.1250 7.2474 7.2474 7.2474 7.2474 8.0692 8.0692 8.0692 8.0692 8.6239 8.6239 8.6239 8.6239 8.7757 8.7757 8.7757 8.7757 9.0883 9.0883 9.0883 9.0883 9.1937 9.1937 9.1937 9.1937 9.4037 9.4037 9.4037 9.4037 9.5496 9.5496 9.5496 9.5496 10.5782 10.5782 10.5782 10.5782 10.6174 10.6174 10.6174 10.6174 11.1110 11.1110 11.1110 11.1110 11.2377 11.2377 11.2377 11.2377 11.3744 11.3744 11.3744 11.3744 11.3781 11.3781 11.3781 11.3781 12.6163 12.6163 12.6163 12.6163 12.7402 12.7402 12.7402 12.7403 12.7438 12.7438 12.7438 12.7438 12.7864 12.7864 12.7864 12.7864 12.9481 12.9481 12.9482 12.9495 12.9785 12.9785 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.9998 0.2066 0.2066 0.2066 0.2066 0.1651 0.1651 0.1651 0.1651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.3560 ev ! total energy = -931.53790953 Ry Harris-Foulkes estimate = -931.53790953 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -223.31766624 Ry hartree contribution = 209.63625595 Ry xc contribution = -272.27608068 Ry ewald contribution = -645.57978864 Ry smearing contrib. (-TS) = -0.00062992 Ry convergence has been achieved in 11 iterations Writing output data file Zr5SiPb3.save init_run : 5.68s CPU 5.85s WALL ( 1 calls) electrons : 164.32s CPU 165.40s WALL ( 1 calls) Called by init_run: wfcinit : 5.27s CPU 5.38s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 147.36s CPU 148.27s WALL ( 12 calls) sum_band : 15.40s CPU 15.52s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.08s WALL ( 12 calls) newd : 1.41s CPU 1.44s WALL ( 12 calls) mix_rho : 0.08s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.19s WALL ( 225 calls) cegterg : 144.73s CPU 145.59s WALL ( 108 calls) Called by sum_band: sum_band:bec : 1.13s CPU 1.12s WALL ( 108 calls) addusdens : 0.65s CPU 0.66s WALL ( 12 calls) Called by *egterg: h_psi : 82.65s CPU 83.46s WALL ( 635 calls) s_psi : 6.49s CPU 6.44s WALL ( 635 calls) g_psi : 0.11s CPU 0.10s WALL ( 518 calls) cdiaghg : 45.82s CPU 45.93s WALL ( 617 calls) cegterg:over : 6.04s CPU 6.09s WALL ( 518 calls) cegterg:upda : 4.16s CPU 4.11s WALL ( 518 calls) cegterg:last : 1.35s CPU 1.35s WALL ( 110 calls) cdiaghg:chol : 1.86s CPU 1.88s WALL ( 617 calls) cdiaghg:inve : 1.51s CPU 1.55s WALL ( 617 calls) cdiaghg:para : 3.32s CPU 3.33s WALL ( 1234 calls) Called by h_psi: h_psi:vloc : 70.12s CPU 70.85s WALL ( 635 calls) h_psi:vnl : 12.42s CPU 12.48s WALL ( 635 calls) add_vuspsi : 6.26s CPU 6.26s WALL ( 635 calls) General routines calbec : 8.05s CPU 8.15s WALL ( 743 calls) fft : 0.29s CPU 0.28s WALL ( 366 calls) ffts : 0.09s CPU 0.07s WALL ( 96 calls) fftw : 79.25s CPU 80.04s WALL ( 249104 calls) interpolate : 0.14s CPU 0.14s WALL ( 96 calls) Parallel routines fft_scatter : 53.98s CPU 53.88s WALL ( 249566 calls) PWSCF : 2m57.79s CPU 3m 1.26s WALL This run was terminated on: 8:36:50 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=