Program PWSCF v.5.1.1 starts on 14Oct2015 at 13:20:18 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 19 5 2740 773 115 Max 47 20 6 2751 796 126 Sum 2233 955 283 131753 37625 5797 bravais-lattice index = 14 lattice parameter (alat) = 8.7543 a.u. unit-cell volume = 892.8227 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 424.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.754345 celldm(2)= 1.000000 celldm(3)= 1.536610 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.536610 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.650783 ) PseudoPot. # 1 for Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Ca read from file: /home/autes/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 PseudoPot. # 3 for Au read from file: /home/autes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Bi 5.00 208.98040 Bi( 1.00) Ca 10.00 40.07800 Ca( 1.00) Au 11.00 196.96660 Au( 1.00) 12 Sym. Ops. (no inversion) found ( 6 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 ) ( 0.7683051 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7683051 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7683051 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7683051 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7683051 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.7683051 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1626958), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3253916), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1626958), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3253916), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1626958), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3253916), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1626958), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3253916), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1626958), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3253916), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1626958), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3253916), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1626958), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3253916), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1626958), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3253916), wk = 0.0306122 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0612245 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0612245 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0612245 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.1224490 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 Dense grid: 131753 G-vectors FFT dimensions: ( 60, 60, 90) Smooth grid: 37625 G-vectors FFT dimensions: ( 40, 40, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 204, 62) NL pseudopotentials 0.26 Mb ( 102, 168) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2742) G-vector shells 0.01 Mb ( 1331) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.77 Mb ( 204, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.32 Mb ( 168, 2, 62) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 51.98835, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 101.3 secs per-process dynamical memory: 48.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.09E-04, avg # of iterations = 5.8 total cpu time spent up to now is 132.8 secs total energy = -342.75866430 Ry Harris-Foulkes estimate = -342.97622079 Ry estimated scf accuracy < 0.50461801 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.70E-04, avg # of iterations = 2.4 total cpu time spent up to now is 142.7 secs total energy = -342.84684040 Ry Harris-Foulkes estimate = -342.85035790 Ry estimated scf accuracy < 0.02187381 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.21E-05, avg # of iterations = 11.2 total cpu time spent up to now is 163.0 secs total energy = -342.86012132 Ry Harris-Foulkes estimate = -342.86404124 Ry estimated scf accuracy < 0.01305903 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.51E-05, avg # of iterations = 7.9 total cpu time spent up to now is 176.1 secs total energy = -342.86197473 Ry Harris-Foulkes estimate = -342.86212738 Ry estimated scf accuracy < 0.00349268 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 6.72E-06, avg # of iterations = 9.4 total cpu time spent up to now is 190.4 secs total energy = -342.86221268 Ry Harris-Foulkes estimate = -342.86235978 Ry estimated scf accuracy < 0.00026565 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.11E-07, avg # of iterations = 7.0 total cpu time spent up to now is 207.8 secs total energy = -342.86233330 Ry Harris-Foulkes estimate = -342.86237158 Ry estimated scf accuracy < 0.00008631 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.66E-07, avg # of iterations = 3.2 total cpu time spent up to now is 217.4 secs total energy = -342.86235731 Ry Harris-Foulkes estimate = -342.86236871 Ry estimated scf accuracy < 0.00002045 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.93E-08, avg # of iterations = 3.0 total cpu time spent up to now is 227.2 secs total energy = -342.86236497 Ry Harris-Foulkes estimate = -342.86236477 Ry estimated scf accuracy < 0.00000085 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.64E-09, avg # of iterations = 4.5 total cpu time spent up to now is 241.8 secs total energy = -342.86236524 Ry Harris-Foulkes estimate = -342.86236559 Ry estimated scf accuracy < 0.00000094 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.64E-09, avg # of iterations = 3.1 total cpu time spent up to now is 250.8 secs total energy = -342.86236543 Ry Harris-Foulkes estimate = -342.86236542 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.28E-11, avg # of iterations = 5.2 total cpu time spent up to now is 266.3 secs total energy = -342.86236548 Ry Harris-Foulkes estimate = -342.86236546 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.28E-11, avg # of iterations = 1.0 total cpu time spent up to now is 272.9 secs total energy = -342.86236547 Ry Harris-Foulkes estimate = -342.86236548 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.28E-11, avg # of iterations = 4.0 total cpu time spent up to now is 284.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4733 PWs) bands (ev): -29.6486 -29.6486 -29.6307 -29.6307 -11.0318 -11.0318 -10.9501 -10.9501 -10.6764 -10.6764 -10.5944 -10.5944 -10.5661 -10.5661 -10.5491 -10.5491 -1.0945 -1.0945 -0.0815 -0.0815 4.9420 4.9420 5.1122 5.1122 5.3407 5.3407 5.4295 5.4295 5.7998 5.7998 5.9050 5.9050 6.1150 6.1150 6.6868 6.6868 6.7346 6.7346 7.1524 7.1524 7.5902 7.5902 9.8242 9.8242 10.5057 10.5057 10.9142 10.9142 11.1322 11.1322 11.3019 11.3019 12.6849 12.6849 12.9601 12.9601 13.1794 13.1794 13.1817 13.1818 13.1951 13.1951 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 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 0.1627 ( 4685 PWs) bands (ev): -29.6459 -29.6459 -29.6333 -29.6333 -11.0142 -11.0142 -10.9568 -10.9568 -10.6640 -10.6640 -10.5903 -10.5903 -10.5737 -10.5737 -10.5703 -10.5703 -0.9631 -0.9631 -0.2499 -0.2499 4.9644 4.9644 5.0842 5.0842 5.3454 5.3454 5.4039 5.4039 5.6161 5.6161 5.7236 5.7236 6.4518 6.4518 6.6984 6.6984 6.7458 6.7458 7.0704 7.0704 8.0722 8.0722 10.0412 10.0412 10.2295 10.2295 10.7728 10.7728 11.2546 11.2546 11.2573 11.2573 12.2432 12.2432 12.3781 12.3781 13.2947 13.2947 13.3062 13.3062 13.7669 13.7669 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3254 ( 4746 PWs) bands (ev): -29.6396 -29.6396 -29.6396 -29.6396 -10.9802 -10.9802 -10.9802 -10.9802 -10.6254 -10.6254 -10.6254 -10.6254 -10.5804 -10.5804 -10.5804 -10.5804 -0.6251 -0.6251 -0.6251 -0.6251 5.0215 5.0215 5.0215 5.0215 5.3594 5.3594 5.3594 5.3594 5.5906 5.5906 5.5906 5.5906 6.6157 6.6157 6.6157 6.6157 6.8973 6.8973 6.8973 6.8973 9.1813 9.1813 9.1813 9.1813 10.6116 10.6116 10.6116 10.6116 11.4708 11.4708 11.4708 11.4708 11.6783 11.6783 11.6783 11.6783 13.6099 13.6099 13.6099 13.6100 13.7229 13.7229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 4739 PWs) bands (ev): -29.6482 -29.6482 -29.6304 -29.6303 -11.0323 -11.0291 -10.9554 -10.9522 -10.6788 -10.6753 -10.6010 -10.6006 -10.5699 -10.5699 -10.5516 -10.5484 -0.9474 -0.9447 -0.0551 -0.0422 4.9827 4.9920 5.1008 5.1133 5.2912 5.3764 5.4179 5.5780 5.6853 5.7387 5.8441 5.9730 6.2624 6.2753 6.6715 6.6930 6.7282 6.7892 7.1888 7.1955 7.5005 7.6705 8.9710 9.0866 9.8962 9.8992 9.9739 10.0495 10.9068 11.1494 11.8514 11.8538 12.2866 12.3226 12.6518 12.6978 12.8006 12.8299 13.6156 13.7319 13.9908 14.3033 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 0.6852 0.6463 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1627 ( 4718 PWs) bands (ev): -29.6456 -29.6456 -29.6330 -29.6330 -11.0156 -11.0123 -10.9616 -10.9583 -10.6666 -10.6629 -10.5971 -10.5963 -10.5756 -10.5744 -10.5742 -10.5726 -0.8268 -0.8255 -0.1971 -0.1877 4.9778 4.9948 5.0671 5.0782 5.2884 5.3379 5.3985 5.4266 5.5886 5.6944 5.7636 5.7687 6.4627 6.5287 6.6300 6.6970 6.7937 6.8285 7.1046 7.1157 8.0294 8.0674 9.2361 9.3048 9.5144 9.5558 10.1773 10.2011 10.8693 10.9932 11.6700 11.6980 12.2126 12.2528 12.6414 12.6708 13.1980 13.3665 13.6039 13.6169 13.7501 13.8111 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3254 ( 4706 PWs) bands (ev): -29.6393 -29.6393 -29.6393 -29.6393 -10.9833 -10.9833 -10.9798 -10.9798 -10.6281 -10.6281 -10.6242 -10.6242 -10.5851 -10.5851 -10.5848 -10.5848 -0.5229 -0.5229 -0.5198 -0.5198 5.0024 5.0024 5.0165 5.0165 5.3031 5.3031 5.3455 5.3455 5.6330 5.6330 5.6679 5.6679 6.5644 6.5644 6.6667 6.6667 6.9379 6.9379 6.9580 6.9580 8.8356 8.8356 8.8844 8.8844 10.1183 10.1183 10.1975 10.1975 10.7676 10.7676 10.7885 10.7885 12.4706 12.4706 12.5584 12.5584 13.5536 13.5536 13.6611 13.6611 13.8842 13.8969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 4720 PWs) bands (ev): -29.6474 -29.6474 -29.6297 -29.6297 -11.0306 -11.0265 -10.9642 -10.9601 -10.6808 -10.6761 -10.6154 -10.6142 -10.5781 -10.5779 -10.5531 -10.5498 -0.5747 -0.5674 0.0109 0.0322 4.9704 5.0113 5.0965 5.1676 5.3166 5.4429 5.5115 5.5370 5.7226 5.7616 5.8847 5.9453 6.3910 6.5470 6.6313 6.7286 6.7512 6.8971 7.1787 7.2122 7.4564 7.7441 8.0707 8.2566 8.5611 8.6649 9.4827 9.5232 10.0778 10.1188 10.8466 10.9665 12.2019 12.2299 12.8058 12.8763 13.6272 13.6845 14.1745 14.1820 14.3947 14.3988 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1627 ( 4702 PWs) bands (ev): -29.6448 -29.6448 -29.6323 -29.6323 -11.0156 -11.0114 -10.9691 -10.9648 -10.6687 -10.6638 -10.6115 -10.6095 -10.5832 -10.5829 -10.5757 -10.5732 -0.4857 -0.4813 -0.0702 -0.0545 4.9330 4.9824 5.0288 5.0935 5.2908 5.3905 5.4103 5.4767 5.6982 5.7246 5.8210 5.8420 6.5618 6.5644 6.5957 6.7112 6.8452 6.9622 7.1621 7.1989 7.6290 7.6752 8.2688 8.2979 8.7763 8.9062 9.6324 9.6538 10.0649 10.1115 11.0257 11.1203 12.1525 12.1737 12.9323 13.0471 13.3573 13.3937 14.1045 14.1249 14.2515 14.4039 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3254 ( 4702 PWs) bands (ev): -29.6385 -29.6385 -29.6385 -29.6385 -10.9872 -10.9872 -10.9829 -10.9829 -10.6317 -10.6317 -10.6258 -10.6258 -10.5949 -10.5949 -10.5938 -10.5938 -0.2736 -0.2736 -0.2692 -0.2692 4.9257 4.9257 4.9642 4.9642 5.3148 5.3148 5.4111 5.4111 5.7179 5.7179 5.7443 5.7443 6.5745 6.5745 6.6774 6.6774 7.0064 7.0064 7.0810 7.0810 7.9186 7.9186 7.9519 7.9519 9.7160 9.7160 9.8221 9.8221 10.2984 10.2984 10.3143 10.3143 12.5465 12.5465 12.6169 12.6169 13.7675 13.7676 13.9395 13.9395 14.2760 14.2762 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4694 PWs) bands (ev): -29.6467 -29.6467 -29.6292 -29.6292 -11.0281 -11.0263 -10.9700 -10.9681 -10.6807 -10.6785 -10.6260 -10.6253 -10.5842 -10.5840 -10.5529 -10.5516 -0.1884 -0.1751 0.0291 0.0492 4.8612 4.8877 5.1391 5.2004 5.4762 5.5127 5.5252 5.5713 5.6398 5.7436 5.9806 6.0000 6.5326 6.5846 6.6867 6.7593 6.9036 7.0163 7.0361 7.1565 7.3656 7.3838 7.4496 7.5858 8.4458 8.5070 9.1246 9.1684 9.4447 9.4527 10.2033 10.2750 11.9547 11.9592 12.9342 12.9884 13.8838 13.9260 14.3587 14.3954 14.5088 14.5227 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 0.0011 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1627 ( 4699 PWs) bands (ev): -29.6441 -29.6441 -29.6317 -29.6317 -11.0144 -11.0125 -10.9738 -10.9719 -10.6687 -10.6664 -10.6217 -10.6206 -10.5897 -10.5895 -10.5752 -10.5743 -0.1441 -0.1350 0.0108 0.0256 4.8484 4.8757 5.0664 5.1158 5.4171 5.4637 5.4781 5.5651 5.6660 5.7001 5.8263 5.8754 6.5795 6.6062 6.6330 6.7075 6.9375 7.0569 7.1398 7.1801 7.2613 7.2783 7.4163 7.4679 8.9360 9.0232 9.2983 9.3132 9.4743 9.4954 10.5160 10.5670 12.1302 12.1418 12.7649 12.8061 13.7095 13.7153 14.1734 14.2229 14.5165 14.5214 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3254 ( 4690 PWs) bands (ev): -29.6379 -29.6379 -29.6379 -29.6379 -10.9891 -10.9891 -10.9871 -10.9871 -10.6333 -10.6333 -10.6304 -10.6304 -10.6008 -10.6008 -10.6000 -10.6000 -0.0510 -0.0510 -0.0488 -0.0488 4.9027 4.9027 4.9267 4.9267 5.4128 5.4128 5.4866 5.4866 5.7159 5.7159 5.7289 5.7289 6.6066 6.6066 6.6377 6.6377 7.0595 7.0595 7.1238 7.1238 7.3099 7.3099 7.3300 7.3300 9.2954 9.2954 9.3358 9.3358 10.2572 10.2572 10.2837 10.2837 12.7236 12.7236 12.7403 12.7403 13.4245 13.4245 13.4797 13.4797 14.6259 14.6259 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4729 PWs) bands (ev): -29.6476 -29.6476 -29.6299 -29.6299 -11.0312 -11.0270 -10.9619 -10.9576 -10.6804 -10.6756 -10.6114 -10.6105 -10.5759 -10.5757 -10.5531 -10.5494 -0.6868 -0.6811 -0.0053 0.0144 5.0164 5.0192 5.1088 5.1538 5.2575 5.4503 5.4620 5.5730 5.7150 5.7406 5.8272 5.9864 6.3265 6.5125 6.6423 6.6990 6.7579 6.8611 7.2128 7.2353 7.4532 7.7719 8.3237 8.5042 8.8582 8.8882 9.3261 9.3309 10.3511 10.4396 11.2043 11.3699 12.5680 12.6703 12.8120 12.8758 13.1243 13.1741 14.1170 14.2913 14.3795 14.4378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1627 ( 4707 PWs) bands (ev): -29.6450 -29.6450 -29.6325 -29.6325 -11.0158 -11.0114 -10.9671 -10.9627 -10.6682 -10.6632 -10.6074 -10.6057 -10.5808 -10.5806 -10.5762 -10.5731 -0.5874 -0.5842 -0.1046 -0.0901 4.9678 4.9982 5.0705 5.0812 5.2388 5.3528 5.4177 5.4675 5.6808 5.7200 5.7620 5.8690 6.5281 6.5453 6.6467 6.6598 6.8639 6.9030 7.1617 7.1756 7.8035 7.8681 8.5929 8.6285 8.8255 8.9320 9.5270 9.5306 10.2620 10.3329 11.1938 11.3880 12.6570 12.7628 12.9332 13.0231 13.1796 13.2054 13.6526 13.7533 14.1965 14.2585 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3254 ( 4702 PWs) bands (ev): -29.6388 -29.6388 -29.6387 -29.6387 -10.9864 -10.9864 -10.9816 -10.9816 -10.6306 -10.6306 -10.6248 -10.6248 -10.5934 -10.5934 -10.5909 -10.5909 -0.3467 -0.3467 -0.3410 -0.3410 4.9347 4.9347 5.0174 5.0174 5.2548 5.2548 5.4163 5.4163 5.6869 5.6869 5.7446 5.7446 6.5689 6.5689 6.6713 6.6713 6.9805 6.9805 7.0602 7.0602 8.1923 8.1923 8.2337 8.2337 9.7301 9.7301 9.8422 9.8422 10.2938 10.2938 10.3999 10.3999 12.9229 12.9229 13.1422 13.1422 13.4261 13.4261 13.5584 13.5584 13.9753 13.9753 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 4697 PWs) bands (ev): -29.6468 -29.6468 -29.6293 -29.6293 -11.0291 -11.0259 -10.9687 -10.9655 -10.6809 -10.6771 -10.6237 -10.6227 -10.5830 -10.5828 -10.5540 -10.5514 -0.3056 -0.2941 0.0477 0.0701 4.9840 4.9992 5.1648 5.2315 5.3496 5.5153 5.5166 5.5466 5.6871 5.8029 5.8616 6.0315 6.3792 6.4922 6.6862 6.7985 6.8165 6.9754 7.1096 7.1844 7.4371 7.5595 7.7570 7.8606 8.1695 8.4692 8.6167 8.7888 9.6466 9.7012 10.4449 10.6044 12.4956 12.6862 13.0134 13.1455 13.6726 13.7359 14.2658 14.3413 14.4399 14.4996 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1627 ( 4696 PWs) bands (ev): -29.6443 -29.6443 -29.6319 -29.6318 -11.0151 -11.0118 -10.9729 -10.9695 -10.6688 -10.6648 -10.6192 -10.6176 -10.5885 -10.5883 -10.5768 -10.5745 -0.2438 -0.2364 0.0075 0.0240 4.9344 4.9829 5.0725 5.1507 5.3074 5.3783 5.5026 5.5406 5.6958 5.7621 5.7848 5.9280 6.4808 6.5121 6.6724 6.7525 6.9013 7.0073 7.1734 7.2097 7.3766 7.4215 7.6497 7.6984 8.5817 8.7601 9.0702 9.1618 9.5875 9.6411 10.6417 10.8090 12.6108 12.8035 12.9774 13.0941 13.5284 13.7703 14.0529 14.1831 14.4358 14.5326 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3254 ( 4700 PWs) bands (ev): -29.6381 -29.6381 -29.6380 -29.6380 -10.9899 -10.9899 -10.9847 -10.9847 -10.6325 -10.6325 -10.6272 -10.6272 -10.6032 -10.6032 -10.5979 -10.5979 -0.1090 -0.1090 -0.0988 -0.0988 4.9167 4.9167 5.0014 5.0014 5.3208 5.3208 5.4896 5.4896 5.7281 5.7281 5.7882 5.7882 6.5221 6.5221 6.7130 6.7130 6.9993 6.9993 7.1828 7.1828 7.4289 7.4289 7.5217 7.5217 9.0482 9.0482 9.1969 9.1969 10.2070 10.2070 10.4459 10.4459 12.8978 12.8978 13.0151 13.0151 13.6845 13.6845 13.8856 13.8856 14.4007 14.4008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 4682 PWs) bands (ev): -29.6465 -29.6465 -29.6290 -29.6290 -11.0273 -11.0264 -10.9708 -10.9700 -10.6798 -10.6790 -10.6288 -10.6284 -10.5861 -10.5860 -10.5538 -10.5528 -0.0653 -0.0564 0.0328 0.0388 4.9399 5.0052 5.1963 5.2104 5.4885 5.5194 5.5516 5.5705 5.6592 5.7250 5.9444 6.0699 6.4081 6.4711 6.7618 6.8567 6.9401 6.9831 6.9947 7.0892 7.2422 7.2866 7.4213 7.4813 7.9703 8.3006 8.9275 9.1211 9.1492 9.4338 9.9581 10.1524 12.4364 12.6225 13.1056 13.1805 13.8617 13.9164 14.2777 14.3792 14.6414 14.7198 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1627 ( 4698 PWs) bands (ev): -29.6439 -29.6439 -29.6316 -29.6316 -11.0140 -11.0131 -10.9744 -10.9736 -10.6676 -10.6669 -10.6238 -10.6233 -10.5918 -10.5916 -10.5766 -10.5756 -0.0393 -0.0324 0.0320 0.0359 4.9211 4.9742 5.1325 5.1580 5.4036 5.4548 5.5608 5.6216 5.6247 5.6840 5.7603 5.9331 6.4122 6.4741 6.7283 6.8352 6.9358 6.9825 7.0574 7.1239 7.2208 7.2645 7.3441 7.4036 8.3061 8.4909 9.1017 9.2146 9.4185 9.6196 10.2999 10.4240 12.5709 12.7532 13.0049 13.0188 13.8569 14.0049 14.0740 14.1468 14.6134 14.6278 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3254 ( 4690 PWs) bands (ev): -29.6378 -29.6378 -29.6377 -29.6377 -10.9913 -10.9913 -10.9862 -10.9862 -10.6322 -10.6322 -10.6298 -10.6298 -10.6071 -10.6071 -10.6009 -10.6009 0.0043 0.0043 0.0173 0.0173 4.9406 4.9406 5.0330 5.0330 5.3893 5.3893 5.5903 5.5903 5.6183 5.6183 5.7575 5.7575 6.4339 6.4339 6.7813 6.7813 6.9487 6.9487 7.1121 7.1121 7.2632 7.2632 7.3140 7.3140 8.7337 8.7337 8.9093 8.9093 10.2135 10.2135 10.4893 10.4893 13.0087 13.0087 13.0284 13.0284 13.5742 13.5742 13.8308 13.8308 14.5175 14.5176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 4706 PWs) bands (ev): -29.6464 -29.6464 -29.6290 -29.6290 -11.0275 -11.0261 -10.9714 -10.9701 -10.6797 -10.6783 -10.6302 -10.6299 -10.5871 -10.5870 -10.5549 -10.5537 -0.0540 -0.0366 0.0611 0.0788 5.0483 5.1964 5.2583 5.2988 5.4078 5.5358 5.5836 5.6091 5.6885 5.7734 5.9338 6.0371 6.2399 6.2690 6.7104 6.8564 6.9145 7.0281 7.0336 7.0866 7.1562 7.2851 7.4360 7.4826 7.7058 7.7302 8.8729 9.0966 9.2384 9.4131 9.9707 10.0027 12.9614 13.2124 13.4213 13.5500 13.6800 13.6887 14.3120 14.4908 14.5598 14.5710 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1627 ( 4709 PWs) bands (ev): -29.6439 -29.6439 -29.6315 -29.6315 -11.0143 -11.0130 -10.9749 -10.9735 -10.6674 -10.6659 -10.6246 -10.6242 -10.5929 -10.5928 -10.5782 -10.5770 -0.0244 -0.0118 0.0592 0.0716 5.0124 5.1260 5.2199 5.2673 5.3867 5.4008 5.5602 5.5665 5.6658 5.7091 5.8380 5.9176 6.2633 6.2966 6.7481 6.8777 6.9120 6.9639 7.0233 7.0835 7.2322 7.2458 7.4063 7.5100 7.8822 7.9363 8.9098 9.0268 9.5952 9.6935 10.2361 10.2974 12.9896 13.2439 13.3801 13.4261 13.7422 13.7569 14.1367 14.3187 14.6108 14.6507 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3254 ( 4694 PWs) bands (ev): -29.6377 -29.6377 -29.6377 -29.6377 -10.9926 -10.9926 -10.9853 -10.9853 -10.6313 -10.6313 -10.6261 -10.6261 -10.6128 -10.6128 -10.6024 -10.6024 0.0256 0.0256 0.0446 0.0446 4.9971 4.9971 5.1804 5.1804 5.3601 5.3601 5.5217 5.5217 5.6689 5.6689 5.8041 5.8041 6.2898 6.2898 6.8260 6.8260 6.9628 6.9628 7.0127 7.0127 7.2469 7.2469 7.4559 7.4559 8.3158 8.3158 8.5513 8.5513 10.2555 10.2555 10.5570 10.5570 13.0446 13.0446 13.0983 13.0983 14.1087 14.1087 14.2467 14.2467 14.4808 14.4809 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.8620 ev ! total energy = -342.86236548 Ry Harris-Foulkes estimate = -342.86236547 Ry estimated scf accuracy < 4.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -53.35266401 Ry hartree contribution = 60.33622492 Ry xc contribution = -93.97371730 Ry ewald contribution = -255.87216966 Ry smearing contrib. (-TS) = -0.00003942 Ry convergence has been achieved in 13 iterations Writing output data file CaBiAu.save init_run : 8.39s CPU 30.05s WALL ( 1 calls) electrons : 178.49s CPU 183.48s WALL ( 1 calls) Called by init_run: wfcinit : 3.03s CPU 5.89s WALL ( 1 calls) potinit : 0.48s CPU 2.83s WALL ( 1 calls) Called by electrons: c_bands : 155.52s CPU 156.93s WALL ( 14 calls) sum_band : 16.52s CPU 16.97s WALL ( 14 calls) v_of_rho : 0.29s CPU 1.82s WALL ( 14 calls) v_h : 0.01s CPU 0.13s WALL ( 14 calls) v_xc : 0.27s CPU 1.17s WALL ( 14 calls) newd : 5.81s CPU 6.20s WALL ( 14 calls) mix_rho : 0.41s CPU 2.01s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.30s WALL ( 696 calls) cegterg : 151.26s CPU 152.21s WALL ( 336 calls) Called by sum_band: sum_band:bec : 1.56s CPU 1.66s WALL ( 336 calls) addusdens : 2.39s CPU 2.39s WALL ( 14 calls) Called by *egterg: h_psi : 66.43s CPU 68.67s WALL ( 2176 calls) s_psi : 7.78s CPU 7.97s WALL ( 2176 calls) g_psi : 0.14s CPU 0.24s WALL ( 1816 calls) cdiaghg : 54.47s CPU 55.42s WALL ( 2128 calls) cegterg:over : 10.87s CPU 10.41s WALL ( 1816 calls) cegterg:upda : 2.43s CPU 3.00s WALL ( 1816 calls) cegterg:last : 1.28s CPU 1.40s WALL ( 379 calls) Called by h_psi: h_psi:vloc : 50.34s CPU 51.32s WALL ( 2176 calls) h_psi:vnl : 16.01s CPU 17.18s WALL ( 2176 calls) add_vuspsi : 5.99s CPU 6.64s WALL ( 2176 calls) General routines calbec : 13.06s CPU 13.52s WALL ( 2512 calls) fft : 0.75s CPU 2.38s WALL ( 428 calls) ffts : 0.04s CPU 0.04s WALL ( 112 calls) fftw : 55.41s CPU 55.47s WALL ( 301968 calls) interpolate : 0.23s CPU 0.39s WALL ( 112 calls) Parallel routines fft_scatter : 33.19s CPU 33.23s WALL ( 302508 calls) PWSCF : 3m18.79s CPU 5m 7.18s WALL This run was terminated on: 13:25:22 14Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=