Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:43:57 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 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 81 56 15 3807 2156 303 Max 82 57 16 3814 2178 307 Sum 5899 4045 1099 274395 155925 21961 bravais-lattice index = 14 lattice parameter (alat) = 17.6784 a.u. unit-cell volume = 3582.2910 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 184.00 number of Kohn-Sham states= 220 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 274.0000 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)= 17.678387 celldm(2)= 1.000000 celldm(3)= 0.748691 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 0.748691 ) 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 1.335665 ) PseudoPot. # 1 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. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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 Pb 14.00 207.20000 Pb( 1.00) Ca 10.00 40.07800 Ca( 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 ) ( 0.3743453 ) 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 ) ( 0.3743453 ) 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 ) ( 0.3743453 ) 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 ) ( 0.3743453 ) 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 ) ( 0.3743453 ) 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 ) ( 0.3743453 ) 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 ) ( 0.3743453 ) 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 ) ( 0.3743453 ) 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 ) ( 0.3743453 ) 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 ) ( 0.3743453 ) 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 ) ( 0.3743453 ) 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 ) ( 0.3743453 ) 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= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4452218), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4452218), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4452218), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 Dense grid: 274395 G-vectors FFT dimensions: ( 96, 96, 72) Smooth grid: 155925 G-vectors FFT dimensions: ( 80, 80, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.85 Mb ( 550, 220) NL pseudopotentials 2.28 Mb ( 275, 544) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.03 Mb ( 3810) G-vector shells 0.01 Mb ( 1879) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.39 Mb ( 550, 880) Each subspace H/S matrix 0.33 Mb ( 146, 146) Each matrix 3.65 Mb ( 544, 2, 220) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 183.94528, renormalised to 184.00000 Starting wfc are 268 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 57.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.71E-04, avg # of iterations = 13.0 total cpu time spent up to now is 47.1 secs total energy = -1561.35215594 Ry Harris-Foulkes estimate = -1561.55664257 Ry estimated scf accuracy < 0.33131058 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 8.2 total cpu time spent up to now is 65.6 secs total energy = -1561.20516424 Ry Harris-Foulkes estimate = -1561.76459402 Ry estimated scf accuracy < 1.78698061 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 8.3 total cpu time spent up to now is 81.9 secs total energy = -1561.48743858 Ry Harris-Foulkes estimate = -1561.51928948 Ry estimated scf accuracy < 0.10091871 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-05, avg # of iterations = 3.0 total cpu time spent up to now is 90.6 secs total energy = -1561.50071844 Ry Harris-Foulkes estimate = -1561.50143918 Ry estimated scf accuracy < 0.00393882 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-06, avg # of iterations = 13.0 total cpu time spent up to now is 117.6 secs total energy = -1561.50290538 Ry Harris-Foulkes estimate = -1561.50324235 Ry estimated scf accuracy < 0.00081408 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-07, avg # of iterations = 4.5 total cpu time spent up to now is 127.1 secs total energy = -1561.50293257 Ry Harris-Foulkes estimate = -1561.50299122 Ry estimated scf accuracy < 0.00012229 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.65E-08, avg # of iterations = 6.5 total cpu time spent up to now is 139.6 secs total energy = -1561.50300588 Ry Harris-Foulkes estimate = -1561.50301398 Ry estimated scf accuracy < 0.00002362 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 2.5 total cpu time spent up to now is 147.8 secs total energy = -1561.50300528 Ry Harris-Foulkes estimate = -1561.50300825 Ry estimated scf accuracy < 0.00000569 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-09, avg # of iterations = 5.3 total cpu time spent up to now is 160.4 secs total energy = -1561.50300855 Ry Harris-Foulkes estimate = -1561.50300881 Ry estimated scf accuracy < 0.00000087 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-10, avg # of iterations = 3.2 total cpu time spent up to now is 168.8 secs total energy = -1561.50300854 Ry Harris-Foulkes estimate = -1561.50300863 Ry estimated scf accuracy < 0.00000020 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-10, avg # of iterations = 5.3 total cpu time spent up to now is 180.5 secs total energy = -1561.50300863 Ry Harris-Foulkes estimate = -1561.50300864 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-11, avg # of iterations = 4.0 total cpu time spent up to now is 193.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19523 PWs) bands (ev): -33.9444 -33.9444 -33.9413 -33.9413 -33.9413 -33.9413 -33.9411 -33.9411 -33.9397 -33.9397 -33.9397 -33.9397 -33.5847 -33.5847 -33.5847 -33.5847 -33.5655 -33.5655 -33.5654 -33.5654 -15.2069 -15.2069 -15.2069 -15.2069 -15.2001 -15.2001 -15.2001 -15.2001 -15.1997 -15.1997 -15.1830 -15.1830 -14.8990 -14.8990 -14.8950 -14.8950 -14.8616 -14.8616 -14.8445 -14.8445 -14.8413 -14.8413 -14.8379 -14.8379 -14.8337 -14.8337 -14.8328 -14.8328 -14.8295 -14.8295 -14.8242 -14.8242 -14.8023 -14.8023 -14.7988 -14.7988 -14.7963 -14.7963 -14.7924 -14.7924 -14.7908 -14.7908 -14.7813 -14.7813 -14.5380 -14.5380 -14.5365 -14.5365 -14.4780 -14.4780 -14.4753 -14.4753 -14.4510 -14.4510 -14.4509 -14.4509 -14.4041 -14.4041 -14.4029 -14.4029 -9.7468 -9.7468 -9.7436 -9.7436 -9.7425 -9.7425 -9.7350 -9.7350 -9.7349 -9.7349 -9.7344 -9.7344 -9.7186 -9.7186 -9.7178 -9.7178 -9.7145 -9.7145 -9.7143 -9.7143 -9.7134 -9.7134 -9.7111 -9.7111 -7.1994 -7.1994 -7.1966 -7.1966 -7.1961 -7.1961 -7.1922 -7.1922 -7.1890 -7.1890 -7.1884 -7.1884 -7.1769 -7.1769 -7.1767 -7.1767 -7.1713 -7.1713 -7.1710 -7.1710 -7.1699 -7.1699 -7.1660 -7.1660 -7.1612 -7.1612 -7.1602 -7.1602 -7.1600 -7.1600 -7.1547 -7.1547 -7.1506 -7.1506 -7.1497 -7.1497 -0.9989 -0.9989 -0.3109 -0.3109 -0.3107 -0.3107 0.1740 0.1740 0.1780 0.1780 0.1800 0.1800 4.5379 4.5379 5.0226 5.0226 5.2614 5.2614 5.3385 5.3385 5.5803 5.5803 5.7338 5.7338 6.1593 6.1593 6.4439 6.4439 6.5328 6.5328 6.7235 6.7235 6.9354 6.9354 6.9914 6.9914 7.1394 7.1394 7.3180 7.3180 7.3246 7.3246 7.5626 7.5626 7.6913 7.6913 7.8919 7.8919 8.0888 8.0888 8.6337 8.6337 8.7773 8.7773 8.8053 8.8053 8.9176 8.9176 8.9522 8.9522 9.4010 9.4010 9.4184 9.4184 9.4510 9.4510 9.6392 9.6392 9.8314 9.8314 9.8731 9.8732 9.8868 9.8868 10.0395 10.0395 10.0447 10.0447 10.1064 10.1064 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9460 0.9460 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4452 ( 19475 PWs) bands (ev): -33.9436 -33.9436 -33.9419 -33.9419 -33.9409 -33.9409 -33.9409 -33.9409 -33.9401 -33.9401 -33.9401 -33.9401 -33.5799 -33.5799 -33.5799 -33.5799 -33.5703 -33.5703 -33.5703 -33.5703 -15.2054 -15.2054 -15.2053 -15.2053 -15.2019 -15.2019 -15.2018 -15.2018 -15.1957 -15.1957 -15.1871 -15.1871 -14.8791 -14.8791 -14.8779 -14.8779 -14.8622 -14.8622 -14.8511 -14.8511 -14.8383 -14.8383 -14.8355 -14.8355 -14.8351 -14.8351 -14.8285 -14.8285 -14.8284 -14.8284 -14.8265 -14.8265 -14.7994 -14.7994 -14.7990 -14.7990 -14.7975 -14.7975 -14.7957 -14.7957 -14.7957 -14.7957 -14.7849 -14.7849 -14.5121 -14.5121 -14.5110 -14.5110 -14.4714 -14.4714 -14.4692 -14.4692 -14.4578 -14.4578 -14.4570 -14.4570 -14.4444 -14.4444 -14.4441 -14.4441 -9.7439 -9.7439 -9.7420 -9.7420 -9.7407 -9.7407 -9.7380 -9.7380 -9.7378 -9.7378 -9.7367 -9.7367 -9.7167 -9.7167 -9.7166 -9.7166 -9.7151 -9.7151 -9.7142 -9.7142 -9.7134 -9.7134 -9.7119 -9.7119 -7.1993 -7.1993 -7.1963 -7.1963 -7.1960 -7.1960 -7.1922 -7.1922 -7.1921 -7.1921 -7.1907 -7.1907 -7.1763 -7.1763 -7.1761 -7.1761 -7.1753 -7.1753 -7.1703 -7.1703 -7.1679 -7.1679 -7.1669 -7.1669 -7.1585 -7.1585 -7.1569 -7.1569 -7.1566 -7.1566 -7.1542 -7.1542 -7.1519 -7.1519 -7.1517 -7.1517 -0.7553 -0.7553 -0.1822 -0.1822 -0.1822 -0.1822 -0.1813 -0.1813 0.0663 0.0663 0.0674 0.0674 4.8765 4.8765 4.9558 4.9558 5.1824 5.1824 5.2723 5.2723 5.5869 5.5869 5.6871 5.6871 5.7329 5.7329 6.0638 6.0638 6.6441 6.6441 6.7342 6.7342 6.8928 6.8928 7.1520 7.1520 7.2021 7.2021 7.3376 7.3376 7.5923 7.5923 7.7093 7.7093 7.8033 7.8033 7.8940 7.8940 8.1056 8.1056 8.4091 8.4091 8.9835 8.9835 9.0149 9.0149 9.1359 9.1359 9.1529 9.1529 9.2586 9.2586 9.4233 9.4234 9.5126 9.5126 9.8118 9.8118 9.9415 9.9415 9.9650 9.9650 10.0339 10.0339 10.0352 10.0352 10.2880 10.2880 10.2900 10.2900 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8231 0.8231 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 19498 PWs) bands (ev): -33.9444 -33.9444 -33.9414 -33.9414 -33.9413 -33.9413 -33.9411 -33.9411 -33.9397 -33.9397 -33.9397 -33.9397 -33.5847 -33.5847 -33.5847 -33.5847 -33.5655 -33.5655 -33.5654 -33.5654 -15.2076 -15.2076 -15.2063 -15.2063 -15.2010 -15.2010 -15.2005 -15.2005 -15.1980 -15.1980 -15.1830 -15.1830 -14.8982 -14.8982 -14.8966 -14.8966 -14.8579 -14.8579 -14.8484 -14.8484 -14.8428 -14.8428 -14.8388 -14.8388 -14.8314 -14.8314 -14.8299 -14.8299 -14.8285 -14.8285 -14.8219 -14.8219 -14.8095 -14.8095 -14.7991 -14.7991 -14.7960 -14.7960 -14.7915 -14.7915 -14.7864 -14.7864 -14.7839 -14.7839 -14.5376 -14.5376 -14.5368 -14.5368 -14.4776 -14.4776 -14.4760 -14.4760 -14.4510 -14.4510 -14.4509 -14.4509 -14.4039 -14.4039 -14.4032 -14.4032 -9.7457 -9.7457 -9.7438 -9.7438 -9.7434 -9.7434 -9.7356 -9.7356 -9.7346 -9.7346 -9.7339 -9.7339 -9.7182 -9.7182 -9.7173 -9.7173 -9.7158 -9.7158 -9.7149 -9.7149 -9.7122 -9.7122 -9.7114 -9.7114 -7.1983 -7.1983 -7.1973 -7.1973 -7.1962 -7.1962 -7.1911 -7.1911 -7.1901 -7.1901 -7.1879 -7.1879 -7.1769 -7.1769 -7.1743 -7.1743 -7.1729 -7.1729 -7.1709 -7.1709 -7.1695 -7.1695 -7.1661 -7.1661 -7.1632 -7.1632 -7.1622 -7.1622 -7.1594 -7.1594 -7.1533 -7.1533 -7.1510 -7.1510 -7.1492 -7.1492 -0.8506 -0.8506 -0.4821 -0.4821 -0.3573 -0.3573 0.1455 0.1455 0.1816 0.1816 0.2309 0.2309 4.7168 4.7168 5.1041 5.1041 5.1452 5.1452 5.4540 5.4540 5.6439 5.6439 5.8862 5.8862 6.1793 6.1793 6.3698 6.3698 6.4168 6.4168 6.5047 6.5047 6.7378 6.7378 6.9483 6.9483 7.0479 7.0479 7.1551 7.1551 7.3793 7.3793 7.4303 7.4303 7.7321 7.7321 7.8561 7.8561 8.4452 8.4452 8.4469 8.4469 8.8030 8.8030 9.0136 9.0136 9.0826 9.0826 9.2774 9.2774 9.3031 9.3031 9.4414 9.4414 9.5066 9.5066 9.6730 9.6730 9.7651 9.7651 9.8361 9.8361 9.9325 9.9325 9.9705 9.9705 10.0931 10.0932 10.1465 10.1465 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4666 0.4666 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4452 ( 19485 PWs) bands (ev): -33.9435 -33.9435 -33.9419 -33.9419 -33.9409 -33.9409 -33.9409 -33.9409 -33.9401 -33.9401 -33.9401 -33.9401 -33.5799 -33.5799 -33.5799 -33.5799 -33.5703 -33.5703 -33.5703 -33.5703 -15.2059 -15.2059 -15.2046 -15.2046 -15.2023 -15.2023 -15.2004 -15.2004 -15.1964 -15.1964 -15.1874 -15.1874 -14.8775 -14.8775 -14.8766 -14.8766 -14.8600 -14.8600 -14.8527 -14.8527 -14.8445 -14.8445 -14.8414 -14.8414 -14.8304 -14.8304 -14.8275 -14.8275 -14.8264 -14.8264 -14.8238 -14.8238 -14.8063 -14.8063 -14.8008 -14.8008 -14.7956 -14.7956 -14.7939 -14.7939 -14.7905 -14.7905 -14.7868 -14.7868 -14.5118 -14.5118 -14.5112 -14.5112 -14.4710 -14.4710 -14.4698 -14.4698 -14.4577 -14.4577 -14.4572 -14.4572 -14.4443 -14.4443 -14.4441 -14.4441 -9.7434 -9.7434 -9.7420 -9.7420 -9.7415 -9.7415 -9.7383 -9.7383 -9.7373 -9.7373 -9.7365 -9.7365 -9.7168 -9.7168 -9.7165 -9.7165 -9.7154 -9.7154 -9.7149 -9.7149 -9.7124 -9.7124 -9.7121 -9.7121 -7.1984 -7.1984 -7.1975 -7.1975 -7.1958 -7.1958 -7.1928 -7.1928 -7.1924 -7.1924 -7.1899 -7.1899 -7.1769 -7.1769 -7.1752 -7.1752 -7.1735 -7.1735 -7.1716 -7.1716 -7.1683 -7.1683 -7.1671 -7.1671 -7.1596 -7.1596 -7.1581 -7.1581 -7.1552 -7.1552 -7.1539 -7.1539 -7.1530 -7.1530 -7.1501 -7.1501 -0.6235 -0.6235 -0.3168 -0.3168 -0.2307 -0.2307 -0.0944 -0.0944 0.0289 0.0289 0.0319 0.0319 4.7573 4.7573 5.0095 5.0095 5.0866 5.0866 5.2724 5.2724 5.4629 5.4629 5.9280 5.9280 6.1200 6.1200 6.3026 6.3026 6.5462 6.5462 6.7164 6.7164 6.9021 6.9021 7.0798 7.0798 7.1083 7.1083 7.2057 7.2057 7.3164 7.3164 7.7356 7.7356 7.8224 7.8224 7.9627 7.9627 8.1764 8.1764 8.2156 8.2156 8.9957 8.9957 9.0998 9.0998 9.2999 9.2999 9.3960 9.3960 9.5242 9.5242 9.6022 9.6022 9.6178 9.6178 9.7155 9.7155 9.7796 9.7796 9.9372 9.9372 10.0173 10.0173 10.1287 10.1287 10.1675 10.1675 10.2695 10.2695 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4025 0.4025 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 19593 PWs) bands (ev): -33.9443 -33.9443 -33.9414 -33.9414 -33.9414 -33.9414 -33.9410 -33.9410 -33.9397 -33.9397 -33.9397 -33.9397 -33.5847 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-7.1646 -7.1611 -7.1611 -7.1592 -7.1592 -7.1547 -7.1547 -7.1501 -7.1501 -7.1494 -7.1494 -0.6497 -0.6497 -0.6488 -0.6488 -0.4266 -0.4266 0.1006 0.1006 0.2352 0.2352 0.2355 0.2355 5.0122 5.0122 5.1412 5.1412 5.1808 5.1808 5.4043 5.4043 5.4129 5.4129 5.7871 5.7871 6.0035 6.0035 6.2855 6.2855 6.3605 6.3605 6.7421 6.7421 6.9017 6.9017 6.9609 6.9609 7.1094 7.1094 7.1519 7.1519 7.2179 7.2179 7.5620 7.5620 7.8070 7.8070 7.8918 7.8918 7.9739 7.9739 8.6906 8.6906 8.7342 8.7342 8.7983 8.7983 9.2734 9.2734 9.4154 9.4154 9.5083 9.5083 9.5199 9.5199 9.5405 9.5405 9.6358 9.6358 9.6432 9.6432 9.7986 9.7986 9.8281 9.8281 10.0594 10.0594 10.1915 10.1915 10.2839 10.2840 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4452 ( 19449 PWs) bands (ev): -33.9435 -33.9435 -33.9419 -33.9419 -33.9409 -33.9409 -33.9409 -33.9409 -33.9401 -33.9401 -33.9401 -33.9401 -33.5799 -33.5799 -33.5799 -33.5799 -33.5703 -33.5703 -33.5703 -33.5703 -15.2061 -15.2061 -15.2042 -15.2042 -15.2026 -15.2026 -15.1997 -15.1997 -15.1967 -15.1967 -15.1876 -15.1876 -14.8765 -14.8765 -14.8762 -14.8762 -14.8579 -14.8579 -14.8514 -14.8514 -14.8502 -14.8502 -14.8427 -14.8427 -14.8304 -14.8304 -14.8267 -14.8267 -14.8259 -14.8259 -14.8213 -14.8213 -14.8085 -14.8085 -14.8014 -14.8014 -14.7951 -14.7951 -14.7932 -14.7932 -14.7889 -14.7889 -14.7881 -14.7881 -14.5115 -14.5115 -14.5114 -14.5114 -14.4705 -14.4705 -14.4703 -14.4703 -14.4575 -14.4575 -14.4574 -14.4574 -14.4442 -14.4442 -14.4442 -14.4441 -9.7433 -9.7433 -9.7423 -9.7423 -9.7408 -9.7408 -9.7387 -9.7387 -9.7380 -9.7380 -9.7358 -9.7358 -9.7179 -9.7179 -9.7155 -9.7155 -9.7152 -9.7152 -9.7144 -9.7144 -9.7129 -9.7129 -9.7120 -9.7120 -7.1982 -7.1982 -7.1969 -7.1969 -7.1966 -7.1966 -7.1930 -7.1930 -7.1926 -7.1926 -7.1897 -7.1897 -7.1762 -7.1762 -7.1757 -7.1757 -7.1731 -7.1731 -7.1716 -7.1716 -7.1685 -7.1685 -7.1672 -7.1672 -7.1594 -7.1594 -7.1583 -7.1583 -7.1552 -7.1552 -7.1545 -7.1545 -7.1527 -7.1527 -7.1497 -7.1497 -0.4494 -0.4494 -0.4487 -0.4487 -0.2892 -0.2892 -0.0215 -0.0215 -0.0082 -0.0082 -0.0078 -0.0078 4.8603 4.8603 5.0539 5.0539 5.0970 5.0970 5.2917 5.2917 5.3397 5.3397 5.4782 5.4782 6.3704 6.3704 6.5470 6.5470 6.7361 6.7361 6.8077 6.8077 6.8738 6.8738 7.0729 7.0729 7.1680 7.1680 7.2123 7.2123 7.2424 7.2424 7.6750 7.6750 7.6891 7.6891 7.9609 7.9609 8.1007 8.1007 8.2720 8.2720 8.9102 8.9102 8.9220 8.9220 9.5289 9.5289 9.5423 9.5423 9.5612 9.5612 9.6626 9.6626 9.6996 9.6996 9.7234 9.7234 9.7411 9.7411 9.8137 9.8137 9.8188 9.8188 10.1077 10.1077 10.1964 10.1964 10.2525 10.2525 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9831 0.9831 0.9538 0.9538 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.7303 ev ! total energy = -1561.50300864 Ry Harris-Foulkes estimate = -1561.50300864 Ry estimated scf accuracy < 7.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -635.46954263 Ry hartree contribution = 385.37295110 Ry xc contribution = -315.07313476 Ry ewald contribution = -996.33219426 Ry smearing contrib. (-TS) = -0.00108809 Ry convergence has been achieved in 12 iterations Writing output data file Ca5Pb3.save init_run : 3.57s CPU 3.82s WALL ( 1 calls) electrons : 182.40s CPU 185.40s WALL ( 1 calls) Called by init_run: wfcinit : 3.00s CPU 3.13s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 165.18s CPU 166.35s WALL ( 13 calls) sum_band : 14.34s CPU 15.23s WALL ( 13 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.11s CPU 0.10s WALL ( 13 calls) newd : 2.80s CPU 3.72s WALL ( 13 calls) mix_rho : 0.10s CPU 0.10s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.20s WALL ( 162 calls) cegterg : 160.62s CPU 161.76s WALL ( 78 calls) Called by sum_band: sum_band:bec : 1.70s CPU 1.70s WALL ( 78 calls) addusdens : 1.00s CPU 1.77s WALL ( 13 calls) Called by *egterg: h_psi : 67.82s CPU 68.77s WALL ( 607 calls) s_psi : 12.29s CPU 12.27s WALL ( 607 calls) g_psi : 0.11s CPU 0.12s WALL ( 523 calls) cdiaghg : 63.64s CPU 63.73s WALL ( 595 calls) cegterg:over : 7.92s CPU 7.91s WALL ( 523 calls) cegterg:upda : 6.37s CPU 6.40s WALL ( 523 calls) cegterg:last : 1.86s CPU 1.88s WALL ( 78 calls) cdiaghg:chol : 3.72s CPU 3.69s WALL ( 595 calls) cdiaghg:inve : 2.99s CPU 3.03s WALL ( 595 calls) cdiaghg:para : 5.90s CPU 5.89s WALL ( 1190 calls) Called by h_psi: h_psi:vloc : 50.29s CPU 51.09s WALL ( 607 calls) h_psi:vnl : 17.29s CPU 17.44s WALL ( 607 calls) add_vuspsi : 9.08s CPU 9.14s WALL ( 607 calls) General routines calbec : 10.91s CPU 11.01s WALL ( 685 calls) fft : 0.34s CPU 0.34s WALL ( 397 calls) ffts : 0.05s CPU 0.05s WALL ( 104 calls) fftw : 55.53s CPU 56.65s WALL ( 241052 calls) interpolate : 0.12s CPU 0.13s WALL ( 104 calls) Parallel routines fft_scatter : 30.34s CPU 31.44s WALL ( 241553 calls) PWSCF : 3m12.12s CPU 3m18.57s WALL This run was terminated on: 5:47:15 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=