Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:26:47 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 19 5 838 471 75 Max 29 20 6 846 487 82 Sum 1009 697 213 30373 17229 2857 bravais-lattice index = 14 lattice parameter (alat) = 6.8389 a.u. unit-cell volume = 396.9326 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 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)= 6.838918 celldm(2)= 1.000000 celldm(3)= 1.240951 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.240951 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.805834 ) 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) 16 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 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 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0000000 0.1343056), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.2686113), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 -0.4029169), wk = 0.0034014 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.1428571 0.1343056), wk = 0.0272109 k( 7) = ( 0.0000000 0.1428571 0.2686113), wk = 0.0272109 k( 8) = ( 0.0000000 0.1428571 -0.4029169), wk = 0.0136054 k( 9) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0136054 k( 10) = ( 0.0000000 0.2857143 0.1343056), wk = 0.0272109 k( 11) = ( 0.0000000 0.2857143 0.2686113), wk = 0.0272109 k( 12) = ( 0.0000000 0.2857143 -0.4029169), wk = 0.0136054 k( 13) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0136054 k( 14) = ( 0.0000000 0.4285714 0.1343056), wk = 0.0272109 k( 15) = ( 0.0000000 0.4285714 0.2686113), wk = 0.0272109 k( 16) = ( 0.0000000 0.4285714 -0.4029169), wk = 0.0136054 k( 17) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0136054 k( 18) = ( 0.1428571 0.1428571 0.1343056), wk = 0.0272109 k( 19) = ( 0.1428571 0.1428571 0.2686113), wk = 0.0272109 k( 20) = ( 0.1428571 0.1428571 -0.4029169), wk = 0.0136054 k( 21) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0272109 k( 22) = ( 0.1428571 0.2857143 0.1343056), wk = 0.0544218 k( 23) = ( 0.1428571 0.2857143 0.2686113), wk = 0.0544218 k( 24) = ( 0.1428571 0.2857143 -0.4029169), wk = 0.0272109 k( 25) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0272109 k( 26) = ( 0.1428571 0.4285714 0.1343056), wk = 0.0544218 k( 27) = ( 0.1428571 0.4285714 0.2686113), wk = 0.0544218 k( 28) = ( 0.1428571 0.4285714 -0.4029169), wk = 0.0272109 k( 29) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0136054 k( 30) = ( 0.2857143 0.2857143 0.1343056), wk = 0.0272109 k( 31) = ( 0.2857143 0.2857143 0.2686113), wk = 0.0272109 k( 32) = ( 0.2857143 0.2857143 -0.4029169), wk = 0.0136054 k( 33) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0272109 k( 34) = ( 0.2857143 0.4285714 0.1343056), wk = 0.0544218 k( 35) = ( 0.2857143 0.4285714 0.2686113), wk = 0.0544218 k( 36) = ( 0.2857143 0.4285714 -0.4029169), wk = 0.0272109 k( 37) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0136054 k( 38) = ( 0.4285714 0.4285714 0.1343056), wk = 0.0272109 k( 39) = ( 0.4285714 0.4285714 0.2686113), wk = 0.0272109 k( 40) = ( 0.4285714 0.4285714 -0.4029169), wk = 0.0136054 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0034014 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.1428571 0.1666667), wk = 0.0272109 k( 7) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0272109 k( 8) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0136054 k( 9) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0136054 k( 10) = ( 0.0000000 0.2857143 0.1666667), wk = 0.0272109 k( 11) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0272109 k( 12) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0136054 k( 13) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0136054 k( 14) = ( 0.0000000 0.4285714 0.1666667), wk = 0.0272109 k( 15) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0272109 k( 16) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0136054 k( 17) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0136054 k( 18) = ( 0.1428571 0.1428571 0.1666667), wk = 0.0272109 k( 19) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0272109 k( 20) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0136054 k( 21) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0272109 k( 22) = ( 0.1428571 0.2857143 0.1666667), wk = 0.0544218 k( 23) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0544218 k( 24) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0272109 k( 25) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0272109 k( 26) = ( 0.1428571 0.4285714 0.1666667), wk = 0.0544218 k( 27) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0544218 k( 28) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0272109 k( 29) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0136054 k( 30) = ( 0.2857143 0.2857143 0.1666667), wk = 0.0272109 k( 31) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0272109 k( 32) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0136054 k( 33) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0272109 k( 34) = ( 0.2857143 0.4285714 0.1666667), wk = 0.0544218 k( 35) = ( 0.2857143 0.4285714 0.3333333), wk = 0.0544218 k( 36) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0272109 k( 37) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0136054 k( 38) = ( 0.4285714 0.4285714 0.1666667), wk = 0.0272109 k( 39) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0272109 k( 40) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0136054 Dense grid: 30373 G-vectors FFT dimensions: ( 40, 40, 45) Smooth grid: 17229 G-vectors FFT dimensions: ( 30, 30, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 130, 32) NL pseudopotentials 0.07 Mb ( 65, 68) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 846) G-vector shells 0.00 Mb ( 408) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.25 Mb ( 130, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.07 Mb ( 68, 2, 32) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 23.99412, renormalised to 24.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 26.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.96E-05, avg # of iterations = 6.3 total cpu time spent up to now is 9.3 secs total energy = -210.16334144 Ry Harris-Foulkes estimate = -210.17801884 Ry estimated scf accuracy < 0.02339451 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-05, avg # of iterations = 4.5 total cpu time spent up to now is 11.7 secs total energy = -210.17000325 Ry Harris-Foulkes estimate = -210.17612792 Ry estimated scf accuracy < 0.01110600 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-05, avg # of iterations = 3.5 total cpu time spent up to now is 13.7 secs total energy = -210.17248663 Ry Harris-Foulkes estimate = -210.17238585 Ry estimated scf accuracy < 0.00021652 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.02E-07, avg # of iterations = 7.4 total cpu time spent up to now is 17.2 secs total energy = -210.17256785 Ry Harris-Foulkes estimate = -210.17258146 Ry estimated scf accuracy < 0.00002644 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 2.9 total cpu time spent up to now is 19.1 secs total energy = -210.17257017 Ry Harris-Foulkes estimate = -210.17257141 Ry estimated scf accuracy < 0.00000213 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-09, avg # of iterations = 4.3 total cpu time spent up to now is 21.5 secs total energy = -210.17257141 Ry Harris-Foulkes estimate = -210.17257160 Ry estimated scf accuracy < 0.00000028 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 4.0 total cpu time spent up to now is 23.8 secs total energy = -210.17257151 Ry Harris-Foulkes estimate = -210.17257152 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 3.6 total cpu time spent up to now is 25.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2163 PWs) bands (ev): -31.9386 -31.9386 -13.1598 -13.1598 -12.7898 -12.7898 -12.7698 -12.7698 -8.1593 -8.1593 -8.1091 -8.1091 -5.6501 -5.6501 -5.5749 -5.5749 -5.5218 -5.5218 -0.1095 -0.1095 9.1361 9.1361 9.9126 9.9126 10.8326 10.8326 12.2452 12.2452 13.3771 13.3771 13.4583 13.4587 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 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 0.1343 ( 2175 PWs) bands (ev): -31.9384 -31.9384 -13.1624 -13.1624 -12.7947 -12.7947 -12.7700 -12.7700 -8.1590 -8.1590 -8.1064 -8.1064 -5.6496 -5.6496 -5.5696 -5.5696 -5.5215 -5.5215 0.0339 0.0339 7.5872 7.5872 10.8585 10.8585 11.1123 11.1123 11.9112 11.9112 12.5230 12.5230 13.9405 13.9405 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 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 0.2686 ( 2202 PWs) bands (ev): -31.9381 -31.9381 -13.1679 -13.1679 -12.8043 -12.8043 -12.7705 -12.7705 -8.1583 -8.1583 -8.1011 -8.1011 -5.6485 -5.6485 -5.5590 -5.5590 -5.5210 -5.5210 0.3674 0.3674 6.0953 6.0953 10.9125 10.9125 11.2018 11.2018 11.9740 11.9740 12.3586 12.3586 13.9496 13.9496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4029 ( 2170 PWs) bands (ev): -31.9378 -31.9378 -13.1705 -13.1705 -12.8087 -12.8087 -12.7705 -12.7705 -8.1579 -8.1579 -8.0984 -8.0984 -5.6480 -5.6480 -5.5537 -5.5537 -5.5208 -5.5208 0.5679 0.5679 5.4926 5.4926 10.9408 10.9408 11.0657 11.0657 11.7873 11.7873 12.7558 12.7558 13.9452 13.9452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 2151 PWs) bands (ev): -31.9361 -31.9361 -13.1687 -13.1687 -12.8009 -12.8009 -12.7776 -12.7776 -8.1537 -8.1537 -8.1068 -8.1068 -5.6379 -5.6379 -5.5679 -5.5679 -5.5297 -5.5297 0.1082 0.1082 9.0301 9.0301 10.0802 10.0802 10.1438 10.1438 11.6928 11.6928 12.5858 12.5858 13.4324 13.4324 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1343 ( 2170 PWs) bands (ev): -31.9360 -31.9360 -13.1709 -13.1709 -12.8043 -12.8043 -12.7788 -12.7788 -8.1536 -8.1536 -8.1047 -8.1047 -5.6376 -5.6376 -5.5633 -5.5633 -5.5301 -5.5301 0.2412 0.2412 7.7385 7.7385 9.9874 9.9874 11.1068 11.1068 11.9132 11.9132 12.4643 12.4643 13.3589 13.3589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.2686 ( 2181 PWs) bands (ev): -31.9356 -31.9356 -13.1752 -13.1752 -12.8114 -12.8114 -12.7802 -12.7802 -8.1535 -8.1535 -8.1005 -8.1005 -5.6371 -5.6371 -5.5542 -5.5542 -5.5307 -5.5307 0.5469 0.5469 6.3361 6.3361 10.1819 10.1819 11.1514 11.1514 11.8697 11.8697 12.6677 12.6677 13.6427 13.6427 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.4029 ( 2188 PWs) bands (ev): -31.9354 -31.9354 -13.1774 -13.1774 -12.8151 -12.8151 -12.7807 -12.7807 -8.1534 -8.1534 -8.0984 -8.0984 -5.6369 -5.6369 -5.5498 -5.5498 -5.5308 -5.5308 0.7278 0.7278 5.7692 5.7692 10.3197 10.3197 11.0214 11.0214 11.7505 11.7505 12.8665 12.8665 13.6665 13.6665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 2175 PWs) bands (ev): -31.9306 -31.9306 -13.1946 -13.1946 -12.8406 -12.8406 -12.7743 -12.7743 -8.1446 -8.1446 -8.0997 -8.0997 -5.6199 -5.6199 -5.5553 -5.5553 -5.5335 -5.5335 0.7123 0.7123 7.6070 7.6070 9.2968 9.2968 10.6508 10.6508 12.1033 12.1033 12.2886 12.2886 13.4754 13.9941 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1343 ( 2166 PWs) bands (ev): -31.9304 -31.9304 -13.1954 -13.1954 -12.8418 -12.8418 -12.7760 -12.7760 -8.1449 -8.1449 -8.0991 -8.0991 -5.6196 -5.6196 -5.5572 -5.5572 -5.5309 -5.5309 0.8134 0.8134 7.5812 7.5812 8.5299 8.5299 11.0606 11.0606 12.1513 12.1513 12.6952 12.6952 13.3505 13.3505 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2686 ( 2159 PWs) bands (ev): -31.9300 -31.9300 -13.1971 -13.1971 -12.8444 -12.8444 -12.7790 -12.7790 -8.1455 -8.1455 -8.0980 -8.0980 -5.6192 -5.6192 -5.5614 -5.5614 -5.5249 -5.5249 1.0386 1.0386 6.9292 6.9292 8.3683 8.3683 11.0669 11.0669 12.2612 12.2612 13.1155 13.1160 13.4490 13.4493 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.4029 ( 2158 PWs) bands (ev): -31.9299 -31.9299 -13.1980 -13.1980 -12.8459 -12.8459 -12.7803 -12.7803 -8.1459 -8.1459 -8.0974 -8.0974 -5.6190 -5.6190 -5.5636 -5.5636 -5.5217 -5.5217 1.1660 1.1660 6.5112 6.5112 8.5302 8.5302 10.8979 10.8979 12.3031 12.3031 13.1444 13.1454 13.1628 13.7752 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 2163 PWs) bands (ev): -31.9261 -31.9261 -13.2211 -13.2211 -12.8673 -12.8673 -12.7697 -12.7697 -8.1403 -8.1403 -8.0922 -8.0922 -5.6164 -5.6164 -5.5604 -5.5604 -5.5089 -5.5089 1.4221 1.4221 6.0163 6.0163 9.1992 9.1992 11.0583 11.0583 11.8652 11.8652 13.2886 13.2886 13.5104 13.5104 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1343 ( 2160 PWs) bands (ev): -31.9259 -31.9259 -13.2209 -13.2209 -12.8678 -12.8678 -12.7709 -12.7709 -8.1408 -8.1408 -8.0931 -8.0931 -5.6164 -5.6164 -5.5645 -5.5645 -5.5065 -5.5065 1.4748 1.4748 6.2050 6.2050 8.7282 8.7282 10.9984 10.9984 12.0261 12.0261 13.3531 13.3531 13.4250 13.4250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.2686 ( 2141 PWs) bands (ev): -31.9256 -31.9256 -13.2207 -13.2207 -12.8689 -12.8689 -12.7732 -12.7732 -8.1419 -8.1419 -8.0947 -8.0947 -5.6164 -5.6164 -5.5726 -5.5726 -5.5014 -5.5014 1.5881 1.5881 6.6520 6.6520 7.9940 7.9940 10.5524 10.5524 12.4560 12.4560 13.2385 13.2385 13.3457 13.3457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.4029 ( 2136 PWs) bands (ev): -31.9254 -31.9254 -13.2206 -13.2206 -12.8695 -12.8695 -12.7742 -12.7742 -8.1425 -8.1425 -8.0955 -8.0955 -5.6166 -5.6166 -5.5766 -5.5766 -5.4988 -5.4988 1.6495 1.6495 6.9070 6.9070 7.7296 7.7296 10.1477 10.1477 12.8304 12.8304 13.0685 13.0685 13.3338 13.3338 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 2169 PWs) bands (ev): -31.9337 -31.9337 -13.1767 -13.1767 -12.8013 -12.8013 -12.7962 -12.7962 -8.1479 -8.1479 -8.1057 -8.1057 -5.6234 -5.6234 -5.5633 -5.5633 -5.5392 -5.5392 0.3200 0.3200 9.0062 9.0062 10.1380 10.1380 10.2881 10.2881 10.5919 10.5919 12.8858 12.8858 13.0527 13.0527 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1343 ( 2166 PWs) bands (ev): -31.9335 -31.9335 -13.1784 -13.1784 -12.8022 -12.8022 -12.7991 -12.7991 -8.1480 -8.1480 -8.1039 -8.1039 -5.6234 -5.6234 -5.5585 -5.5585 -5.5403 -5.5403 0.4439 0.4439 7.9001 7.9001 9.9571 9.9571 10.4685 10.4685 11.7503 11.7503 12.1399 12.1399 13.5868 13.5868 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.2686 ( 2165 PWs) bands (ev): -31.9331 -31.9331 -13.1819 -13.1819 -12.8092 -12.8092 -12.7997 -12.7997 -8.1481 -8.1481 -8.1002 -8.1002 -5.6233 -5.6233 -5.5490 -5.5490 -5.5423 -5.5423 0.7266 0.7266 6.5679 6.5679 10.0897 10.0897 10.8151 10.8151 11.4520 11.4520 12.7678 12.7678 13.3668 13.3668 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.4029 ( 2182 PWs) bands (ev): -31.9329 -31.9329 -13.1838 -13.1838 -12.8133 -12.8133 -12.7996 -12.7996 -8.1482 -8.1482 -8.0983 -8.0983 -5.6233 -5.6233 -5.5450 -5.5450 -5.5426 -5.5426 0.8920 0.8920 6.0272 6.0272 10.1752 10.1752 11.1032 11.1032 11.1606 11.1606 12.9605 12.9605 13.2621 13.2621 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 2167 PWs) bands (ev): -31.9282 -31.9282 -13.1998 -13.1998 -12.8430 -12.8430 -12.7903 -12.7903 -8.1386 -8.1386 -8.1010 -8.1010 -5.6023 -5.6023 -5.5601 -5.5601 -5.5401 -5.5401 0.9064 0.9064 7.8053 7.8053 9.4377 9.4377 10.5414 10.5414 11.2408 11.2408 12.6282 12.6282 12.9090 12.9090 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1343 ( 2164 PWs) bands (ev): -31.9280 -31.9280 -13.2006 -13.2006 -12.8434 -12.8434 -12.7929 -12.7929 -8.1387 -8.1387 -8.1001 -8.1001 -5.6019 -5.6019 -5.5621 -5.5621 -5.5365 -5.5365 1.0035 1.0035 7.7943 7.7943 8.6735 8.6735 10.7003 10.7003 11.5558 11.5558 12.5597 12.5597 13.0304 13.0304 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.2686 ( 2161 PWs) bands (ev): -31.9276 -31.9276 -13.2024 -13.2024 -12.8447 -12.8447 -12.7976 -12.7976 -8.1391 -8.1391 -8.0981 -8.0981 -5.6011 -5.6011 -5.5662 -5.5662 -5.5289 -5.5289 1.2201 1.2201 7.1293 7.1293 8.5041 8.5041 11.0001 11.0001 11.3686 11.3686 12.7525 12.7525 13.2578 13.2578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.4029 ( 2170 PWs) bands (ev): -31.9274 -31.9274 -13.2034 -13.2034 -12.8455 -12.8455 -12.7998 -12.7998 -8.1393 -8.1393 -8.0971 -8.0971 -5.6008 -5.6008 -5.5683 -5.5683 -5.5249 -5.5249 1.3429 1.3429 6.7041 6.7041 8.6449 8.6449 11.1386 11.1386 11.3034 11.3034 12.7223 12.7224 13.2102 13.3923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 2161 PWs) bands (ev): -31.9237 -31.9237 -13.2241 -13.2241 -12.8709 -12.8709 -12.7845 -12.7845 -8.1346 -8.1346 -8.0952 -8.0952 -5.6039 -5.6039 -5.5651 -5.5651 -5.5132 -5.5132 1.5891 1.5891 6.2658 6.2658 9.4213 9.4213 10.9627 10.9627 11.4659 11.4659 12.9945 12.9945 13.0277 13.0277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1343 ( 2159 PWs) bands (ev): -31.9235 -31.9235 -13.2242 -13.2242 -12.8711 -12.8711 -12.7867 -12.7867 -8.1347 -8.1347 -8.0951 -8.0951 -5.6038 -5.6038 -5.5672 -5.5672 -5.5103 -5.5103 1.6474 1.6474 6.4344 6.4344 8.8739 8.8739 11.1785 11.1785 11.3874 11.3874 12.7458 12.7458 13.0163 13.0163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.2686 ( 2158 PWs) bands (ev): -31.9232 -31.9232 -13.2245 -13.2245 -12.8718 -12.8718 -12.7907 -12.7907 -8.1349 -8.1349 -8.0950 -8.0950 -5.6040 -5.6040 -5.5713 -5.5713 -5.5043 -5.5043 1.7741 1.7741 6.8135 6.8135 8.0852 8.0852 10.8403 10.8403 11.5912 11.5912 12.7709 12.7709 12.8887 12.8887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.4029 ( 2152 PWs) bands (ev): -31.9230 -31.9230 -13.2247 -13.2247 -12.8722 -12.8722 -12.7925 -12.7925 -8.1349 -8.1349 -8.0950 -8.0950 -5.6043 -5.6043 -5.5733 -5.5733 -5.5012 -5.5012 1.8436 1.8436 6.9981 6.9981 7.8193 7.8193 10.4776 10.4776 11.7587 11.7587 12.7343 12.7343 13.1359 13.1359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 2144 PWs) bands (ev): -31.9227 -31.9227 -13.2161 -13.2161 -12.8654 -12.8654 -12.8036 -12.8036 -8.1281 -8.1281 -8.1028 -8.1028 -5.5905 -5.5905 -5.5542 -5.5542 -5.5418 -5.5418 1.4402 1.4402 8.0286 8.0286 8.9207 8.9207 9.9937 9.9937 11.6690 11.6690 12.3945 12.3945 12.4817 12.4817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1343 ( 2157 PWs) bands (ev): -31.9225 -31.9225 -13.2170 -13.2170 -12.8651 -12.8651 -12.8075 -12.8075 -8.1278 -8.1278 -8.1010 -8.1010 -5.5906 -5.5906 -5.5545 -5.5545 -5.5370 -5.5370 1.5273 1.5273 8.0484 8.0484 8.9584 8.9584 9.1980 9.1980 12.0624 12.0624 12.1571 12.1571 12.7460 12.7460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.2686 ( 2165 PWs) bands (ev): -31.9222 -31.9222 -13.2188 -13.2188 -12.8642 -12.8642 -12.8152 -12.8152 -8.1273 -8.1273 -8.0976 -8.0976 -5.5909 -5.5909 -5.5556 -5.5556 -5.5269 -5.5269 1.7221 1.7221 7.5476 7.5476 8.6847 8.6847 9.3087 9.3087 11.8995 11.8995 12.3658 12.3658 12.6783 12.6783 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.4029 ( 2174 PWs) bands (ev): -31.9220 -31.9220 -13.2197 -13.2197 -12.8638 -12.8638 -12.8191 -12.8191 -8.1269 -8.1269 -8.0959 -8.0959 -5.5909 -5.5909 -5.5563 -5.5563 -5.5217 -5.5217 1.8327 1.8327 7.1545 7.1545 8.6409 8.6409 9.6493 9.6493 11.8152 11.8152 12.0207 12.0207 13.0343 13.0343 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 0.5349 0.5349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 2154 PWs) bands (ev): -31.9183 -31.9183 -13.2348 -13.2348 -12.8904 -12.8904 -12.8014 -12.8014 -8.1239 -8.1239 -8.1015 -8.1015 -5.6105 -5.6105 -5.5454 -5.5454 -5.5156 -5.5156 2.0473 2.0473 6.9210 6.9210 9.1919 9.1919 10.2991 10.2991 11.7652 11.7652 12.3201 12.3201 12.3696 12.3696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1343 ( 2152 PWs) bands (ev): -31.9181 -31.9181 -13.2355 -13.2355 -12.8904 -12.8904 -12.8052 -12.8052 -8.1231 -8.1231 -8.0994 -8.0994 -5.6101 -5.6101 -5.5423 -5.5423 -5.5130 -5.5130 2.1235 2.1235 7.0137 7.0137 8.9381 8.9381 9.8874 9.8874 11.8949 11.8949 12.1288 12.1288 12.3613 12.3613 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.2686 ( 2154 PWs) bands (ev): -31.9178 -31.9178 -13.2370 -13.2370 -12.8903 -12.8903 -12.8128 -12.8128 -8.1211 -8.1211 -8.0954 -8.0954 -5.6092 -5.6092 -5.5376 -5.5376 -5.5065 -5.5065 2.2937 2.2937 7.1638 7.1638 8.2781 8.2781 9.5861 9.5861 11.6614 11.6614 12.3494 12.3494 12.5652 12.5652 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 0.9917 0.9917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.4029 ( 2154 PWs) bands (ev): -31.9176 -31.9176 -13.2378 -13.2378 -12.8903 -12.8903 -12.8166 -12.8166 -8.1199 -8.1199 -8.0935 -8.0935 -5.6087 -5.6087 -5.5359 -5.5359 -5.5026 -5.5026 2.3899 2.3899 7.1714 7.1714 8.0065 8.0065 9.5546 9.5546 11.4149 11.4149 12.6438 12.6439 12.9421 12.9421 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 2170 PWs) bands (ev): -31.9140 -31.9140 -13.2484 -13.2484 -12.9128 -12.9128 -12.8027 -12.8027 -8.1181 -8.1181 -8.1054 -8.1054 -5.6317 -5.6317 -5.5307 -5.5307 -5.4981 -5.4981 2.5573 2.5573 7.3731 7.3731 8.2651 8.2651 11.1162 11.1162 11.2416 11.2416 11.9623 11.9624 12.0509 12.0509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1343 ( 2155 PWs) bands (ev): -31.9138 -31.9138 -13.2495 -13.2495 -12.9131 -12.9131 -12.8073 -12.8073 -8.1163 -8.1163 -8.1018 -8.1018 -5.6294 -5.6294 -5.5240 -5.5240 -5.4971 -5.4971 2.6604 2.6604 7.3250 7.3250 8.2211 8.2211 10.0021 10.0021 11.3835 11.3835 12.1311 12.1311 12.1700 12.1700 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.2686 ( 2145 PWs) bands (ev): -31.9134 -31.9134 -13.2516 -13.2516 -12.9138 -12.9138 -12.8165 -12.8165 -8.1123 -8.1123 -8.0949 -8.0949 -5.6247 -5.6247 -5.5104 -5.5104 -5.4950 -5.4950 2.8988 2.8988 7.1922 7.1922 8.1408 8.1408 8.6958 8.6958 11.9450 11.9450 12.5378 12.5378 12.5818 12.5818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.4029 ( 2152 PWs) bands (ev): -31.9133 -31.9133 -13.2528 -13.2528 -12.9141 -12.9141 -12.8212 -12.8212 -8.1103 -8.1103 -8.0915 -8.0915 -5.6223 -5.6223 -5.5036 -5.5036 -5.4939 -5.4939 3.0402 3.0402 7.0881 7.0881 8.1103 8.1103 8.2045 8.2045 12.5713 12.5713 12.7654 12.7654 12.9656 12.9656 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.6512 ev ! total energy = -210.17257151 Ry Harris-Foulkes estimate = -210.17257151 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -65.48560941 Ry hartree contribution = 44.51140491 Ry xc contribution = -44.49024823 Ry ewald contribution = -144.70809439 Ry smearing contrib. (-TS) = -0.00002439 Ry convergence has been achieved in 8 iterations Writing output data file CaPb.save init_run : 0.83s CPU 1.10s WALL ( 1 calls) electrons : 19.97s CPU 22.93s WALL ( 1 calls) Called by init_run: wfcinit : 0.59s CPU 0.67s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 17.21s CPU 19.59s WALL ( 9 calls) sum_band : 2.41s CPU 2.48s WALL ( 9 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.00s CPU 0.02s WALL ( 9 calls) newd : 0.33s CPU 0.34s WALL ( 9 calls) mix_rho : 0.02s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.05s WALL ( 760 calls) cegterg : 16.76s CPU 17.08s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.70s CPU 0.72s WALL ( 360 calls) addusdens : 0.20s CPU 0.21s WALL ( 9 calls) Called by *egterg: h_psi : 8.75s CPU 9.02s WALL ( 2175 calls) s_psi : 0.36s CPU 0.36s WALL ( 2175 calls) g_psi : 0.02s CPU 0.02s WALL ( 1775 calls) cdiaghg : 7.04s CPU 7.13s WALL ( 2095 calls) cegterg:over : 0.34s CPU 0.38s WALL ( 1775 calls) cegterg:upda : 0.37s CPU 0.30s WALL ( 1775 calls) cegterg:last : 0.11s CPU 0.10s WALL ( 362 calls) cdiaghg:chol : 0.32s CPU 0.36s WALL ( 2095 calls) cdiaghg:inve : 0.16s CPU 0.15s WALL ( 2095 calls) cdiaghg:para : 0.41s CPU 0.44s WALL ( 4190 calls) Called by h_psi: h_psi:vloc : 7.87s CPU 8.17s WALL ( 2175 calls) h_psi:vnl : 0.87s CPU 0.84s WALL ( 2175 calls) add_vuspsi : 0.44s CPU 0.46s WALL ( 2175 calls) General routines calbec : 0.54s CPU 0.49s WALL ( 2535 calls) fft : 0.06s CPU 0.05s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 8.68s CPU 8.97s WALL ( 160316 calls) interpolate : 0.03s CPU 0.02s WALL ( 72 calls) Parallel routines fft_scatter : 3.92s CPU 3.94s WALL ( 160661 calls) PWSCF : 23.46s CPU 31.91s WALL This run was terminated on: 16:27:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=