Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 23: 1:42 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 1886 1721 252 Max 55 52 15 1891 1738 255 Sum 3931 3697 1039 135933 124587 18201 bravais-lattice index = 14 lattice parameter (alat) = 16.4263 a.u. unit-cell volume = 2610.9571 (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)= 16.426254 celldm(2)= 1.000000 celldm(3)= 0.680226 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 0.680226 ) 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 1.470099 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Zr 4.00 91.22400 Zr( 1.00) Pb 14.00 207.20000 Pb( 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 ) ( 0.3401132 ) 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 ) ( 0.3401132 ) 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 ) ( 0.3401132 ) 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 ) ( 0.3401132 ) 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 ) ( 0.3401132 ) 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 ) ( 0.3401132 ) 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 ) ( 0.3401132 ) 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 ) ( 0.3401132 ) 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 ) ( 0.3401132 ) 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 ) ( 0.3401132 ) 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 ) ( 0.3401132 ) 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 ) ( 0.3401132 ) 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 0.3675247), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7350494), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3675247), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7350494), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3675247), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7350494), 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: 135933 G-vectors FFT dimensions: ( 80, 80, 54) Smooth grid: 124587 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.07 Mb ( 444, 158) NL pseudopotentials 1.33 Mb ( 222, 392) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.01 Mb ( 1891) G-vector shells 0.01 Mb ( 912) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.28 Mb ( 444, 632) Each subspace H/S matrix 0.17 Mb ( 105, 105) Each matrix 1.89 Mb ( 392, 2, 158) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 131.97077, renormalised to 132.00000 Starting wfc are 304 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 66.6 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 = 5.39E-04, avg # of iterations = 2.0 total cpu time spent up to now is 19.5 secs total energy = -931.92997324 Ry Harris-Foulkes estimate = -932.48496752 Ry estimated scf accuracy < 0.73881626 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-04, avg # of iterations = 6.9 total cpu time spent up to now is 34.1 secs total energy = -931.50706256 Ry Harris-Foulkes estimate = -932.95125773 Ry estimated scf accuracy < 4.93114887 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-04, avg # of iterations = 5.9 total cpu time spent up to now is 46.8 secs total energy = -932.12118883 Ry Harris-Foulkes estimate = -932.47407073 Ry estimated scf accuracy < 1.46194008 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-04, avg # of iterations = 3.6 total cpu time spent up to now is 54.6 secs total energy = -932.26684397 Ry Harris-Foulkes estimate = -932.28281057 Ry estimated scf accuracy < 0.04032814 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-05, avg # of iterations = 7.9 total cpu time spent up to now is 69.9 secs total energy = -932.28490881 Ry Harris-Foulkes estimate = -932.28797990 Ry estimated scf accuracy < 0.00729560 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-06, avg # of iterations = 2.9 total cpu time spent up to now is 77.4 secs total energy = -932.28564413 Ry Harris-Foulkes estimate = -932.28596734 Ry estimated scf accuracy < 0.00131857 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.99E-07, avg # of iterations = 6.1 total cpu time spent up to now is 87.4 secs total energy = -932.28595645 Ry Harris-Foulkes estimate = -932.28596632 Ry estimated scf accuracy < 0.00004441 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-08, avg # of iterations = 4.3 total cpu time spent up to now is 97.4 secs total energy = -932.28597126 Ry Harris-Foulkes estimate = -932.28597519 Ry estimated scf accuracy < 0.00001152 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-09, avg # of iterations = 4.4 total cpu time spent up to now is 105.8 secs total energy = -932.28597338 Ry Harris-Foulkes estimate = -932.28597341 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-11, avg # of iterations = 7.0 total cpu time spent up to now is 119.6 secs total energy = -932.28597356 Ry Harris-Foulkes estimate = -932.28597359 Ry estimated scf accuracy < 0.00000010 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-11, avg # of iterations = 3.1 total cpu time spent up to now is 126.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15631 PWs) bands (ev): -6.5756 -6.5756 -6.5748 -6.5748 -6.5686 -6.5686 -6.5642 -6.5642 -6.5562 -6.5562 -6.5549 -6.5549 -6.5515 -6.5515 -6.5514 -6.5514 -6.5425 -6.5425 -6.5404 -6.5404 -6.5329 -6.5329 -6.5278 -6.5278 -4.0723 -4.0723 -4.0687 -4.0687 -4.0684 -4.0684 -4.0680 -4.0680 -4.0625 -4.0625 -4.0546 -4.0546 -4.0408 -4.0408 -4.0293 -4.0293 -4.0260 -4.0260 -4.0191 -4.0191 -4.0059 -4.0059 -4.0023 -4.0023 -3.9935 -3.9935 -3.9930 -3.9930 -3.9845 -3.9845 -3.9833 -3.9833 -3.9661 -3.9661 -3.9658 -3.9658 0.3991 0.3991 2.1091 2.1091 2.1119 2.1119 2.1751 2.1751 2.8202 2.8202 2.8299 2.8299 3.1678 3.1678 3.9363 3.9363 6.7630 6.7630 7.1277 7.1277 7.1570 7.1570 7.3179 7.3179 7.3585 7.3585 7.8319 7.8319 8.2472 8.2472 8.5478 8.5478 8.5908 8.5908 8.8819 8.8819 8.9188 8.9188 8.9539 8.9539 8.9663 8.9663 8.9862 8.9862 9.0590 9.0590 9.1572 9.1572 10.0954 10.0954 10.2673 10.2673 10.2973 10.2973 10.3172 10.3172 10.3481 10.3481 10.3535 10.3535 10.6256 10.6256 10.6888 10.6888 10.7375 10.7375 10.7512 10.7512 10.7936 10.7936 10.9023 10.9023 11.1323 11.1323 11.6919 11.6919 12.3202 12.3202 12.4072 12.4072 12.7138 12.7138 13.1362 13.1362 13.1759 13.1759 13.2516 13.2516 13.3104 13.3104 13.3224 13.3224 13.4549 13.4549 13.4778 13.4778 13.5555 13.5556 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 0.3675 ( 15625 PWs) bands (ev): -6.5747 -6.5747 -6.5732 -6.5732 -6.5685 -6.5685 -6.5622 -6.5622 -6.5617 -6.5617 -6.5579 -6.5579 -6.5525 -6.5525 -6.5454 -6.5454 -6.5414 -6.5414 -6.5388 -6.5388 -6.5334 -6.5334 -6.5317 -6.5317 -4.0720 -4.0720 -4.0714 -4.0714 -4.0646 -4.0646 -4.0644 -4.0644 -4.0565 -4.0565 -4.0559 -4.0559 -4.0408 -4.0408 -4.0286 -4.0286 -4.0273 -4.0273 -4.0186 -4.0186 -4.0138 -4.0138 -4.0130 -4.0130 -4.0006 -4.0006 -3.9852 -3.9852 -3.9842 -3.9842 -3.9704 -3.9704 -3.9696 -3.9696 -3.9692 -3.9692 0.6831 0.6831 2.2715 2.2715 2.2729 2.2729 2.3630 2.3630 2.5490 2.5490 2.8258 2.8258 2.8336 2.8336 3.5566 3.5566 6.6634 6.6634 6.7958 6.7958 7.0841 7.0841 7.5060 7.5060 7.5784 7.5784 7.8447 7.8447 8.1804 8.1804 8.6353 8.6353 8.6749 8.6749 8.8398 8.8398 8.9093 8.9093 8.9699 8.9699 9.3018 9.3018 9.3622 9.3622 9.4402 9.4402 9.5307 9.5307 9.5477 9.5477 10.0664 10.0664 10.2155 10.2155 10.3838 10.3838 10.5714 10.5714 10.5959 10.5959 10.6331 10.6331 10.7177 10.7177 10.7234 10.7234 10.8732 10.8732 11.1232 11.1232 11.1736 11.1736 11.1959 11.1959 11.3283 11.3283 12.2342 12.2342 12.3158 12.3158 12.9494 12.9494 13.0076 13.0076 13.0578 13.0578 13.0670 13.0670 13.1808 13.1808 13.2318 13.2318 13.3421 13.3421 13.3513 13.3513 13.5618 13.5618 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 0.7896 0.7896 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 0.0000-0.7350 ( 15542 PWs) bands (ev): -6.5705 -6.5705 -6.5705 -6.5705 -6.5662 -6.5662 -6.5662 -6.5662 -6.5648 -6.5648 -6.5648 -6.5648 -6.5440 -6.5440 -6.5440 -6.5440 -6.5377 -6.5377 -6.5377 -6.5377 -6.5375 -6.5375 -6.5375 -6.5375 -4.0657 -4.0657 -4.0657 -4.0657 -4.0584 -4.0584 -4.0584 -4.0584 -4.0562 -4.0562 -4.0562 -4.0562 -4.0383 -4.0383 -4.0383 -4.0383 -4.0328 -4.0328 -4.0328 -4.0328 -4.0249 -4.0249 -4.0249 -4.0249 -3.9817 -3.9817 -3.9817 -3.9817 -3.9742 -3.9742 -3.9742 -3.9742 -3.9718 -3.9718 -3.9718 -3.9718 1.4789 1.4789 1.4789 1.4789 2.6294 2.6294 2.6294 2.6294 2.6320 2.6320 2.6320 2.6320 2.8829 2.8829 2.8829 2.8829 6.7294 6.7294 6.7294 6.7294 6.8732 6.8732 6.8732 6.8732 7.9729 7.9729 7.9729 7.9729 8.4589 8.4589 8.4589 8.4589 8.8926 8.8926 8.8926 8.8926 9.0431 9.0431 9.0431 9.0431 9.4393 9.4393 9.4393 9.4393 9.7400 9.7400 9.7400 9.7400 9.9100 9.9100 9.9100 9.9100 10.1995 10.1995 10.1995 10.1995 10.4106 10.4106 10.4106 10.4106 10.8697 10.8697 10.8697 10.8697 11.0299 11.0299 11.0299 11.0299 11.0418 11.0418 11.0418 11.0418 11.6616 11.6616 11.6616 11.6616 12.7368 12.7368 12.7368 12.7368 12.7845 12.7845 12.7845 12.7845 12.9284 12.9284 12.9285 12.9285 13.1625 13.1625 13.1626 13.1628 13.3027 13.3027 13.3029 13.3045 13.3179 13.3180 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 ( 15586 PWs) bands (ev): -6.5738 -6.5738 -6.5721 -6.5721 -6.5695 -6.5695 -6.5616 -6.5616 -6.5585 -6.5585 -6.5564 -6.5564 -6.5543 -6.5543 -6.5493 -6.5493 -6.5425 -6.5425 -6.5394 -6.5394 -6.5340 -6.5340 -6.5287 -6.5287 -4.0703 -4.0703 -4.0695 -4.0695 -4.0664 -4.0664 -4.0649 -4.0649 -4.0586 -4.0586 -4.0577 -4.0577 -4.0369 -4.0369 -4.0317 -4.0317 -4.0241 -4.0241 -4.0157 -4.0157 -4.0097 -4.0097 -4.0068 -4.0068 -3.9994 -3.9994 -3.9896 -3.9896 -3.9864 -3.9864 -3.9794 -3.9794 -3.9701 -3.9701 -3.9652 -3.9652 0.6561 0.6561 1.5641 1.5641 2.0044 2.0044 2.0862 2.0862 2.9197 2.9197 3.0736 3.0736 3.2349 3.2349 3.9300 3.9300 6.5976 6.5976 6.9203 6.9203 7.3762 7.3762 7.5306 7.5306 7.6223 7.6223 7.9387 7.9387 8.1949 8.1949 8.4339 8.4339 8.7719 8.7719 8.8089 8.8089 9.0291 9.0291 9.0615 9.0615 9.1156 9.1156 9.1685 9.1685 9.3112 9.3112 9.3778 9.3778 9.8709 9.8709 9.9920 9.9920 10.0881 10.0881 10.1819 10.1819 10.2814 10.2814 10.3657 10.3657 10.4181 10.4181 10.5878 10.5878 10.6202 10.6202 10.7367 10.7367 10.9266 10.9266 10.9983 10.9983 11.1784 11.1784 11.9307 11.9307 12.1380 12.1380 12.1489 12.1489 12.4810 12.4810 12.6352 12.6352 12.9662 12.9662 13.0064 13.0064 13.1792 13.1792 13.2298 13.2298 13.2744 13.2744 13.4145 13.4145 13.6142 13.6143 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 0.3675 ( 15589 PWs) bands (ev): -6.5742 -6.5742 -6.5716 -6.5716 -6.5692 -6.5692 -6.5625 -6.5625 -6.5610 -6.5610 -6.5597 -6.5597 -6.5505 -6.5505 -6.5464 -6.5464 -6.5414 -6.5414 -6.5383 -6.5383 -6.5348 -6.5348 -6.5312 -6.5312 -4.0727 -4.0727 -4.0685 -4.0685 -4.0654 -4.0654 -4.0621 -4.0621 -4.0579 -4.0579 -4.0524 -4.0524 -4.0419 -4.0419 -4.0348 -4.0348 -4.0262 -4.0262 -4.0184 -4.0184 -4.0143 -4.0143 -4.0124 -4.0124 -3.9962 -3.9962 -3.9882 -3.9882 -3.9816 -3.9816 -3.9721 -3.9721 -3.9701 -3.9701 -3.9691 -3.9691 0.9280 0.9280 1.7960 1.7960 2.1645 2.1645 2.2678 2.2678 2.6697 2.6697 2.9181 2.9181 2.9892 2.9892 3.4215 3.4215 6.7512 6.7512 6.9779 6.9779 7.3349 7.3349 7.3832 7.3832 7.7492 7.7492 8.0013 8.0013 8.2508 8.2508 8.4358 8.4358 8.6007 8.6007 8.7800 8.7800 8.9835 8.9835 9.1123 9.1123 9.2324 9.2324 9.3606 9.3606 9.4188 9.4188 9.6256 9.6256 9.7847 9.7847 9.8825 9.8825 10.1368 10.1368 10.1857 10.1857 10.3472 10.3472 10.5050 10.5050 10.5894 10.5894 10.7255 10.7255 10.7741 10.7741 11.1612 11.1612 11.2341 11.2341 11.3313 11.3313 11.4073 11.4073 11.5326 11.5326 11.9440 11.9440 12.2580 12.2580 12.4157 12.4157 12.5000 12.5000 12.7893 12.7893 12.9145 12.9145 12.9486 12.9486 13.1545 13.1545 13.2099 13.2099 13.3796 13.3796 13.4553 13.4554 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 0.9997 0.9997 0.7508 0.7508 0.0112 0.0112 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 0.3849-0.7350 ( 15580 PWs) bands (ev): -6.5708 -6.5708 -6.5707 -6.5707 -6.5678 -6.5678 -6.5675 -6.5675 -6.5640 -6.5640 -6.5639 -6.5639 -6.5427 -6.5427 -6.5427 -6.5427 -6.5392 -6.5392 -6.5384 -6.5384 -6.5373 -6.5373 -6.5365 -6.5365 -4.0648 -4.0648 -4.0633 -4.0633 -4.0616 -4.0616 -4.0603 -4.0603 -4.0567 -4.0567 -4.0565 -4.0565 -4.0416 -4.0416 -4.0411 -4.0411 -4.0319 -4.0319 -4.0313 -4.0313 -4.0232 -4.0232 -4.0226 -4.0226 -3.9791 -3.9791 -3.9791 -3.9791 -3.9756 -3.9756 -3.9752 -3.9752 -3.9713 -3.9713 -3.9711 -3.9711 1.6805 1.6805 1.6805 1.6805 2.3832 2.3832 2.3839 2.3839 2.5646 2.5646 2.5658 2.5658 2.8380 2.8380 2.8383 2.8383 6.7472 6.7472 6.7725 6.7725 7.3710 7.3710 7.4313 7.4313 7.9512 7.9512 7.9669 7.9669 8.4157 8.4157 8.4548 8.4548 8.7244 8.7244 8.9217 8.9217 9.0271 9.0271 9.1013 9.1013 9.2537 9.2537 9.2580 9.2580 9.3656 9.3656 9.4688 9.4688 9.8864 9.8864 9.9140 9.9140 10.1479 10.1479 10.1708 10.1708 10.5809 10.5809 10.6078 10.6078 11.0141 11.0141 11.0296 11.0296 11.0917 11.0917 11.1032 11.1032 11.2037 11.2037 11.2349 11.2349 11.8006 11.8006 11.8123 11.8123 12.3089 12.3089 12.3475 12.3475 12.4723 12.4723 12.5095 12.5095 12.8056 12.8056 12.8500 12.8500 12.9496 12.9496 12.9681 12.9681 13.1092 13.1092 13.1488 13.1488 13.2475 13.2476 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 0.9997 0.9997 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 ( 15612 PWs) bands (ev): -6.5735 -6.5735 -6.5711 -6.5711 -6.5686 -6.5686 -6.5614 -6.5614 -6.5602 -6.5602 -6.5580 -6.5580 -6.5526 -6.5526 -6.5459 -6.5459 -6.5457 -6.5457 -6.5400 -6.5400 -6.5322 -6.5322 -6.5310 -6.5310 -4.0718 -4.0718 -4.0688 -4.0688 -4.0646 -4.0646 -4.0620 -4.0620 -4.0602 -4.0602 -4.0563 -4.0563 -4.0381 -4.0381 -4.0263 -4.0263 -4.0241 -4.0241 -4.0184 -4.0184 -4.0120 -4.0120 -4.0051 -4.0051 -3.9996 -3.9996 -3.9922 -3.9922 -3.9876 -3.9876 -3.9763 -3.9763 -3.9731 -3.9731 -3.9653 -3.9653 0.9001 0.9001 1.4860 1.4860 1.4910 1.4910 2.2288 2.2288 3.0881 3.0881 3.1539 3.1539 3.1615 3.1615 3.9268 3.9268 6.4705 6.4705 7.1286 7.1286 7.1385 7.1385 7.7188 7.7188 7.7722 7.7722 8.0053 8.0053 8.1272 8.1272 8.5258 8.5258 8.5971 8.5971 9.0821 9.0821 9.1000 9.1000 9.1318 9.1318 9.1726 9.1726 9.2400 9.2400 9.3866 9.3866 9.5349 9.5349 9.5517 9.5517 9.7637 9.7637 9.9011 9.9011 10.1224 10.1224 10.2679 10.2679 10.3328 10.3328 10.4551 10.4551 10.6134 10.6134 10.6276 10.6276 10.6756 10.6756 10.7938 10.7938 11.5745 11.5745 11.5908 11.5908 11.7077 11.7077 11.8154 11.8154 12.0981 12.0981 12.1309 12.1309 12.3109 12.3109 13.0526 13.0526 13.2131 13.2131 13.2314 13.2314 13.3672 13.3673 13.3870 13.3871 13.4019 13.4019 13.4223 13.4223 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 0.3675 ( 15567 PWs) bands (ev): -6.5731 -6.5731 -6.5730 -6.5730 -6.5679 -6.5679 -6.5630 -6.5630 -6.5611 -6.5611 -6.5602 -6.5602 -6.5496 -6.5496 -6.5438 -6.5438 -6.5437 -6.5437 -6.5395 -6.5395 -6.5332 -6.5332 -6.5324 -6.5324 -4.0725 -4.0725 -4.0678 -4.0678 -4.0654 -4.0654 -4.0617 -4.0617 -4.0588 -4.0588 -4.0504 -4.0504 -4.0442 -4.0442 -4.0325 -4.0325 -4.0280 -4.0280 -4.0175 -4.0175 -4.0163 -4.0163 -4.0113 -4.0113 -3.9928 -3.9928 -3.9911 -3.9911 -3.9803 -3.9803 -3.9729 -3.9729 -3.9705 -3.9705 -3.9694 -3.9694 1.1560 1.1560 1.7239 1.7239 1.7283 1.7283 2.3312 2.3312 2.8888 2.8888 2.9444 2.9444 2.9496 2.9496 3.3400 3.3400 6.8899 6.8899 6.9328 6.9328 7.4228 7.4228 7.5588 7.5588 7.7118 7.7118 7.9300 7.9300 8.3663 8.3663 8.3881 8.3881 8.6040 8.6040 8.8073 8.8073 8.9577 8.9577 9.1116 9.1116 9.1904 9.1904 9.2279 9.2279 9.5464 9.5464 9.6730 9.6730 9.8658 9.8658 9.8855 9.8855 10.1218 10.1218 10.1996 10.1996 10.2401 10.2401 10.3250 10.3250 10.5230 10.5230 10.6864 10.6864 11.1093 11.1093 11.1481 11.1481 11.1745 11.1745 11.4041 11.4041 11.4260 11.4260 11.8697 11.8697 12.0307 12.0307 12.2332 12.2332 12.2912 12.2912 12.3215 12.3215 12.4440 12.4440 12.6590 12.6590 12.9139 12.9139 12.9154 12.9154 13.3431 13.3431 13.4058 13.4059 13.4573 13.4573 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 0.0141 0.0141 0.0028 0.0028 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 0.5774-0.7350 ( 15552 PWs) bands (ev): -6.5705 -6.5705 -6.5705 -6.5705 -6.5687 -6.5687 -6.5687 -6.5687 -6.5633 -6.5633 -6.5633 -6.5633 -6.5429 -6.5429 -6.5429 -6.5429 -6.5377 -6.5377 -6.5377 -6.5377 -6.5375 -6.5375 -6.5375 -6.5375 -4.0628 -4.0628 -4.0628 -4.0628 -4.0604 -4.0604 -4.0604 -4.0604 -4.0595 -4.0595 -4.0595 -4.0595 -4.0425 -4.0425 -4.0425 -4.0425 -4.0304 -4.0304 -4.0304 -4.0304 -4.0221 -4.0221 -4.0221 -4.0221 -3.9784 -3.9784 -3.9784 -3.9784 -3.9750 -3.9750 -3.9750 -3.9750 -3.9714 -3.9714 -3.9714 -3.9714 1.8548 1.8548 1.8548 1.8548 2.3340 2.3340 2.3340 2.3340 2.3376 2.3376 2.3376 2.3376 2.8634 2.8634 2.8634 2.8634 7.1014 7.1014 7.1014 7.1014 7.2143 7.2143 7.2143 7.2143 8.0044 8.0044 8.0044 8.0044 8.5651 8.5651 8.5651 8.5651 8.7570 8.7570 8.7570 8.7570 9.0813 9.0813 9.0813 9.0813 9.1849 9.1849 9.1849 9.1849 9.3620 9.3620 9.3620 9.3620 9.5384 9.5384 9.5384 9.5384 10.5549 10.5549 10.5549 10.5549 10.6084 10.6084 10.6084 10.6084 11.0885 11.0885 11.0885 11.0885 11.2024 11.2024 11.2024 11.2024 11.3559 11.3559 11.3559 11.3559 11.3632 11.3632 11.3632 11.3632 12.5832 12.5832 12.5832 12.5832 12.7090 12.7090 12.7090 12.7090 12.7124 12.7124 12.7125 12.7125 12.7469 12.7469 12.7469 12.7469 12.9852 12.9852 12.9852 12.9853 13.0135 13.0135 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 0.3302 0.3302 0.3302 0.3302 0.2234 0.2234 0.2234 0.2234 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 11.3463 ev ! total energy = -932.28597357 Ry Harris-Foulkes estimate = -932.28597357 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -224.62472918 Ry hartree contribution = 210.23788007 Ry xc contribution = -273.34782890 Ry ewald contribution = -644.55054080 Ry smearing contrib. (-TS) = -0.00075476 Ry convergence has been achieved in 11 iterations Writing output data file Zr5GePb3.save init_run : 4.53s CPU 4.64s WALL ( 1 calls) electrons : 119.63s CPU 120.67s WALL ( 1 calls) Called by init_run: wfcinit : 4.14s CPU 4.19s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 107.19s CPU 108.05s WALL ( 12 calls) sum_band : 11.32s CPU 11.46s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.06s WALL ( 12 calls) newd : 1.00s CPU 1.02s WALL ( 12 calls) mix_rho : 0.07s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.17s WALL ( 225 calls) cegterg : 104.92s CPU 105.76s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.89s CPU 0.89s WALL ( 108 calls) addusdens : 0.36s CPU 0.38s WALL ( 12 calls) Called by *egterg: h_psi : 60.75s CPU 61.63s WALL ( 622 calls) s_psi : 5.32s CPU 5.27s WALL ( 622 calls) g_psi : 0.06s CPU 0.10s WALL ( 505 calls) cdiaghg : 29.54s CPU 29.57s WALL ( 604 calls) cegterg:over : 5.01s CPU 5.13s WALL ( 505 calls) cegterg:upda : 3.80s CPU 3.76s WALL ( 505 calls) cegterg:last : 1.58s CPU 1.58s WALL ( 119 calls) cdiaghg:chol : 1.58s CPU 1.55s WALL ( 604 calls) cdiaghg:inve : 1.20s CPU 1.24s WALL ( 604 calls) cdiaghg:para : 2.41s CPU 2.40s WALL ( 1208 calls) Called by h_psi: h_psi:vloc : 49.94s CPU 50.73s WALL ( 622 calls) h_psi:vnl : 10.70s CPU 10.76s WALL ( 622 calls) add_vuspsi : 5.41s CPU 5.46s WALL ( 622 calls) General routines calbec : 6.96s CPU 6.98s WALL ( 730 calls) fft : 0.17s CPU 0.17s WALL ( 366 calls) ffts : 0.03s CPU 0.04s WALL ( 96 calls) fftw : 55.87s CPU 56.68s WALL ( 247328 calls) interpolate : 0.09s CPU 0.09s WALL ( 96 calls) Parallel routines fft_scatter : 30.19s CPU 30.63s WALL ( 247790 calls) PWSCF : 2m 9.56s CPU 2m11.84s WALL This run was terminated on: 23: 3:54 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=