Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:46:33 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 76 47 13 4320 2133 303 Max 77 48 14 4325 2162 307 Sum 5521 3445 947 311173 154839 22009 bravais-lattice index = 14 lattice parameter (alat) = 18.8122 a.u. unit-cell volume = 4894.1282 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 2 number of electrons = 140.00 number of Kohn-Sham states= 168 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 242.0000 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)= 18.812159 celldm(2)= 1.000000 celldm(3)= 0.909998 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.589418 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.589418 0.807828 0.000000 ) a(3) = ( 0.000000 0.000000 0.909998 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.729633 -0.000000 ) b(2) = ( 0.000000 1.237887 -0.000000 ) b(3) = ( 0.000000 0.000000 1.098903 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Ba 10.00 137.32700 Ba( 1.00) Sb 5.00 121.76000 Sb( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.2052909 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4039141 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4549990 ) isym = 3 inversion 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.2052909 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.4039141 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4549990 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 10 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 0.3663012), wk = 0.0740741 k( 3) = ( 0.0000000 0.4126290 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.4126290 0.3663012), wk = 0.1481481 k( 5) = ( 0.3333333 0.2432110 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.2432110 0.3663012), wk = 0.1481481 k( 7) = ( 0.3333333 0.6558401 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.6558401 0.3663012), wk = 0.1481481 k( 9) = ( 0.3333333 -0.1694180 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.1694180 0.3663012), 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 = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.1481481 Dense grid: 311173 G-vectors FFT dimensions: ( 96, 96, 90) Smooth grid: 154839 G-vectors FFT dimensions: ( 75, 75, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.42 Mb ( 552, 168) NL pseudopotentials 2.62 Mb ( 276, 622) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.03 Mb ( 4325) G-vector shells 0.02 Mb ( 2189) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.66 Mb ( 552, 672) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 3.19 Mb ( 622, 2, 168) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 139.82493, renormalised to 140.00000 Starting wfc are 164 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 9.2 secs per-process dynamical memory: 67.0 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.27E-04, avg # of iterations = 7.1 total cpu time spent up to now is 39.9 secs total energy = -788.46936661 Ry Harris-Foulkes estimate = -788.70820166 Ry estimated scf accuracy < 0.47069788 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-04, avg # of iterations = 5.7 total cpu time spent up to now is 55.0 secs total energy = -788.23673946 Ry Harris-Foulkes estimate = -788.78073715 Ry estimated scf accuracy < 1.38184871 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-04, avg # of iterations = 5.2 total cpu time spent up to now is 70.1 secs total energy = -788.60320715 Ry Harris-Foulkes estimate = -788.68851445 Ry estimated scf accuracy < 0.27532784 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 3.0 total cpu time spent up to now is 81.3 secs total energy = -788.62399523 Ry Harris-Foulkes estimate = -788.63415230 Ry estimated scf accuracy < 0.03857830 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-05, avg # of iterations = 8.9 total cpu time spent up to now is 97.4 secs total energy = -788.62682170 Ry Harris-Foulkes estimate = -788.62828943 Ry estimated scf accuracy < 0.00613927 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-06, avg # of iterations = 5.9 total cpu time spent up to now is 111.5 secs total energy = -788.62742903 Ry Harris-Foulkes estimate = -788.62771485 Ry estimated scf accuracy < 0.00084313 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-07, avg # of iterations = 3.2 total cpu time spent up to now is 123.3 secs total energy = -788.62759287 Ry Harris-Foulkes estimate = -788.62761053 Ry estimated scf accuracy < 0.00005185 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-08, avg # of iterations = 4.0 total cpu time spent up to now is 137.8 secs total energy = -788.62761547 Ry Harris-Foulkes estimate = -788.62761938 Ry estimated scf accuracy < 0.00001490 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 2.1 total cpu time spent up to now is 148.4 secs total energy = -788.62761556 Ry Harris-Foulkes estimate = -788.62761690 Ry estimated scf accuracy < 0.00000409 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-09, avg # of iterations = 3.0 total cpu time spent up to now is 159.8 secs total energy = -788.62761610 Ry Harris-Foulkes estimate = -788.62761623 Ry estimated scf accuracy < 0.00000031 Ry iteration # 11 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-10, avg # of iterations = 3.0 total cpu time spent up to now is 172.7 secs total energy = -788.62761619 Ry Harris-Foulkes estimate = -788.62761619 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-12, avg # of iterations = 3.0 total cpu time spent up to now is 186.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19329 PWs) bands (ev): -21.0557 -21.0557 -21.0511 -21.0511 -20.8847 -20.8847 -20.8718 -20.8718 -20.8688 -20.8688 -20.8683 -20.8683 -20.8579 -20.8579 -20.8484 -20.8484 -20.8414 -20.8414 -20.8413 -20.8413 -7.7748 -7.7748 -7.7666 -7.7666 -7.6208 -7.6208 -7.6100 -7.6100 -7.5930 -7.5930 -7.5788 -7.5788 -7.5546 -7.5546 -7.5500 -7.5500 -7.5408 -7.5408 -7.4312 -7.4312 -5.9217 -5.9217 -5.8854 -5.8854 -5.8488 -5.8488 -5.7664 -5.7664 -5.7620 -5.7620 -5.7368 -5.7368 -5.6781 -5.6781 -5.6420 -5.6420 -5.6174 -5.6174 -5.6026 -5.6026 -5.5742 -5.5742 -5.5572 -5.5572 -5.5145 -5.5145 -5.5044 -5.5044 -5.4441 -5.4441 -5.4223 -5.4223 -5.3897 -5.3897 -5.3677 -5.3677 -5.3628 -5.3628 -5.3591 -5.3591 -2.5447 -2.5447 -2.4116 -2.4116 -0.8161 -0.8161 -0.5798 -0.5798 -0.5533 -0.5533 -0.5292 -0.5292 -0.4654 -0.4654 -0.3728 -0.3728 3.9653 3.9653 4.1573 4.1573 4.5108 4.5108 4.6609 4.6609 4.9057 4.9057 4.9691 4.9691 5.0817 5.0817 5.0866 5.0866 5.4388 5.4388 5.6177 5.6177 5.6456 5.6456 5.7664 5.7664 5.8803 5.8803 5.9255 5.9255 6.0072 6.0072 6.1238 6.1238 6.1975 6.1975 6.2138 6.2138 6.3364 6.3364 6.4628 6.4628 6.5401 6.5401 7.1015 7.1015 7.9524 7.9524 8.0536 8.0536 8.1351 8.1351 8.3183 8.3183 8.3558 8.3558 8.4880 8.4880 8.4910 8.4910 8.5196 8.5196 8.9564 8.9564 8.9625 8.9625 9.0161 9.0161 9.0292 9.0292 9.2476 9.2476 9.3833 9.3833 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3663 ( 19370 PWs) bands (ev): -21.0545 -21.0545 -21.0522 -21.0522 -20.8816 -20.8816 -20.8738 -20.8738 -20.8717 -20.8717 -20.8706 -20.8706 -20.8527 -20.8527 -20.8453 -20.8453 -20.8449 -20.8449 -20.8421 -20.8421 -7.7737 -7.7737 -7.7696 -7.7696 -7.6149 -7.6149 -7.6064 -7.6064 -7.6054 -7.6054 -7.5877 -7.5877 -7.5506 -7.5506 -7.5438 -7.5438 -7.5129 -7.5129 -7.4564 -7.4564 -5.9150 -5.9150 -5.8885 -5.8885 -5.8497 -5.8497 -5.7949 -5.7949 -5.7349 -5.7349 -5.7160 -5.7160 -5.6823 -5.6823 -5.6607 -5.6607 -5.6057 -5.6057 -5.6044 -5.6044 -5.5585 -5.5585 -5.5463 -5.5463 -5.4982 -5.4982 -5.4814 -5.4814 -5.4449 -5.4449 -5.4238 -5.4238 -5.4103 -5.4103 -5.4010 -5.4010 -5.3837 -5.3837 -5.3701 -5.3701 -2.4681 -2.4681 -2.4010 -2.4010 -0.7570 -0.7570 -0.6617 -0.6617 -0.6087 -0.6087 -0.5351 -0.5351 -0.4941 -0.4941 -0.4143 -0.4143 4.0279 4.0279 4.0873 4.0873 4.5593 4.5593 4.6873 4.6873 4.8644 4.8644 5.0019 5.0019 5.2303 5.2303 5.3837 5.3837 5.4644 5.4644 5.5653 5.5653 5.6640 5.6640 5.7601 5.7601 5.7917 5.7917 5.9350 5.9350 5.9662 5.9662 6.0664 6.0664 6.1775 6.1775 6.2545 6.2545 6.4558 6.4558 6.5729 6.5729 6.7158 6.7158 6.7770 6.7770 7.3986 7.3986 7.5446 7.5446 8.1360 8.1360 8.2039 8.2039 8.3528 8.3528 8.6190 8.6190 8.6901 8.6901 8.7387 8.7388 8.7804 8.7805 9.0304 9.0304 9.0883 9.0885 9.1531 9.1531 9.2845 9.2846 9.3490 9.3715 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4126-0.0000 ( 19355 PWs) bands (ev): -21.0544 -21.0544 -21.0521 -21.0521 -20.8835 -20.8835 -20.8776 -20.8776 -20.8673 -20.8673 -20.8670 -20.8670 -20.8552 -20.8552 -20.8510 -20.8510 -20.8410 -20.8410 -20.8404 -20.8404 -7.7742 -7.7742 -7.7700 -7.7700 -7.6165 -7.6165 -7.6100 -7.6100 -7.5857 -7.5857 -7.5779 -7.5779 -7.5563 -7.5563 -7.5535 -7.5535 -7.5177 -7.5177 -7.4610 -7.4610 -5.8991 -5.8991 -5.8738 -5.8738 -5.8568 -5.8568 -5.7999 -5.7999 -5.7309 -5.7309 -5.7152 -5.7152 -5.7001 -5.7001 -5.6720 -5.6720 -5.6152 -5.6152 -5.5989 -5.5989 -5.5649 -5.5649 -5.5320 -5.5320 -5.4945 -5.4945 -5.4667 -5.4667 -5.4607 -5.4607 -5.4367 -5.4367 -5.4173 -5.4173 -5.3897 -5.3897 -5.3838 -5.3838 -5.3644 -5.3644 -2.4593 -2.4593 -2.3964 -2.3964 -0.7355 -0.7355 -0.6653 -0.6653 -0.6390 -0.6390 -0.5289 -0.5289 -0.4879 -0.4879 -0.4246 -0.4246 4.0146 4.0146 4.0504 4.0504 4.5683 4.5683 4.6448 4.6448 4.8311 4.8311 4.8957 4.8957 5.3113 5.3113 5.4206 5.4206 5.5262 5.5262 5.6031 5.6031 5.6428 5.6428 5.7775 5.7775 5.8115 5.8115 5.9852 5.9852 6.0999 6.0999 6.1597 6.1597 6.1850 6.1850 6.2336 6.2336 6.3269 6.3269 6.4516 6.4516 6.6039 6.6039 6.8173 6.8173 7.4324 7.4324 7.5698 7.5698 8.1541 8.1541 8.2231 8.2231 8.4484 8.4484 8.4771 8.4771 8.5039 8.5039 8.7350 8.7350 8.8813 8.8813 9.0781 9.0781 9.2019 9.2019 9.2415 9.2415 9.3948 9.3950 9.4064 9.4066 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4126 0.3663 ( 19369 PWs) bands (ev): -21.0537 -21.0537 -21.0526 -21.0526 -20.8805 -20.8805 -20.8758 -20.8758 -20.8728 -20.8728 -20.8709 -20.8709 -20.8505 -20.8505 -20.8469 -20.8469 -20.8438 -20.8438 -20.8421 -20.8421 -7.7737 -7.7737 -7.7712 -7.7712 -7.6101 -7.6101 -7.6043 -7.6043 -7.5954 -7.5954 -7.5861 -7.5861 -7.5468 -7.5468 -7.5310 -7.5310 -7.5231 -7.5231 -7.4816 -7.4816 -5.8996 -5.8996 -5.8857 -5.8857 -5.8303 -5.8303 -5.7991 -5.7991 -5.7321 -5.7321 -5.7128 -5.7128 -5.6945 -5.6945 -5.6556 -5.6556 -5.6203 -5.6203 -5.5961 -5.5961 -5.5786 -5.5786 -5.5410 -5.5410 -5.5107 -5.5107 -5.4707 -5.4707 -5.4540 -5.4540 -5.4296 -5.4296 -5.4214 -5.4214 -5.4035 -5.4035 -5.3862 -5.3862 -5.3591 -5.3591 -2.4063 -2.4063 -2.3743 -2.3743 -0.7182 -0.7182 -0.7017 -0.7017 -0.6701 -0.6701 -0.5632 -0.5632 -0.4945 -0.4945 -0.4635 -0.4635 4.0901 4.0901 4.2214 4.2214 4.4401 4.4401 4.5429 4.5429 4.6827 4.6827 4.8165 4.8165 5.3956 5.3956 5.5243 5.5243 5.5534 5.5534 5.6385 5.6385 5.7346 5.7346 5.8664 5.8664 5.9239 5.9239 6.0161 6.0161 6.0635 6.0635 6.1503 6.1503 6.2257 6.2257 6.2759 6.2759 6.3984 6.3984 6.4900 6.4900 6.6140 6.6140 6.6846 6.6846 7.3963 7.3963 7.5293 7.5293 8.1139 8.1139 8.1606 8.1606 8.2482 8.2482 8.4402 8.4402 8.5446 8.5446 8.5841 8.5841 8.9223 8.9223 9.0041 9.0041 9.1094 9.1094 9.2045 9.2045 9.3927 9.3927 9.5095 9.5096 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2432-0.0000 ( 19355 PWs) bands (ev): -21.0544 -21.0544 -21.0521 -21.0521 -20.8835 -20.8835 -20.8776 -20.8776 -20.8673 -20.8673 -20.8670 -20.8670 -20.8552 -20.8552 -20.8510 -20.8510 -20.8410 -20.8410 -20.8404 -20.8404 -7.7742 -7.7742 -7.7700 -7.7700 -7.6165 -7.6165 -7.6100 -7.6100 -7.5857 -7.5857 -7.5779 -7.5779 -7.5563 -7.5563 -7.5535 -7.5535 -7.5177 -7.5177 -7.4610 -7.4610 -5.8991 -5.8991 -5.8738 -5.8738 -5.8568 -5.8568 -5.7999 -5.7999 -5.7309 -5.7309 -5.7152 -5.7152 -5.7001 -5.7001 -5.6720 -5.6720 -5.6152 -5.6152 -5.5989 -5.5989 -5.5649 -5.5649 -5.5320 -5.5320 -5.4945 -5.4945 -5.4667 -5.4667 -5.4607 -5.4607 -5.4367 -5.4367 -5.4173 -5.4173 -5.3897 -5.3897 -5.3838 -5.3838 -5.3644 -5.3644 -2.4593 -2.4593 -2.3964 -2.3964 -0.7355 -0.7355 -0.6653 -0.6653 -0.6390 -0.6390 -0.5289 -0.5289 -0.4879 -0.4879 -0.4246 -0.4246 4.0146 4.0146 4.0504 4.0504 4.5683 4.5683 4.6448 4.6448 4.8311 4.8311 4.8957 4.8957 5.3113 5.3113 5.4206 5.4206 5.5262 5.5262 5.6031 5.6031 5.6428 5.6428 5.7775 5.7775 5.8115 5.8115 5.9852 5.9852 6.0999 6.0999 6.1597 6.1597 6.1850 6.1850 6.2336 6.2336 6.3269 6.3269 6.4516 6.4516 6.6039 6.6039 6.8173 6.8173 7.4324 7.4324 7.5698 7.5698 8.1541 8.1541 8.2231 8.2231 8.4484 8.4484 8.4771 8.4771 8.5039 8.5039 8.7350 8.7350 8.8813 8.8813 9.0781 9.0781 9.2019 9.2019 9.2415 9.2415 9.3948 9.3950 9.4065 9.4068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2432 0.3663 ( 19369 PWs) bands (ev): -21.0537 -21.0537 -21.0526 -21.0526 -20.8805 -20.8805 -20.8758 -20.8758 -20.8728 -20.8728 -20.8709 -20.8709 -20.8505 -20.8505 -20.8469 -20.8469 -20.8438 -20.8438 -20.8421 -20.8421 -7.7737 -7.7737 -7.7712 -7.7712 -7.6101 -7.6101 -7.6043 -7.6043 -7.5954 -7.5954 -7.5861 -7.5861 -7.5468 -7.5468 -7.5310 -7.5310 -7.5231 -7.5231 -7.4816 -7.4816 -5.8996 -5.8996 -5.8857 -5.8857 -5.8303 -5.8303 -5.7991 -5.7991 -5.7321 -5.7321 -5.7128 -5.7128 -5.6945 -5.6945 -5.6556 -5.6556 -5.6203 -5.6203 -5.5961 -5.5961 -5.5786 -5.5786 -5.5410 -5.5410 -5.5107 -5.5107 -5.4707 -5.4707 -5.4540 -5.4540 -5.4296 -5.4296 -5.4214 -5.4214 -5.4035 -5.4035 -5.3862 -5.3862 -5.3591 -5.3591 -2.4063 -2.4063 -2.3743 -2.3743 -0.7182 -0.7182 -0.7017 -0.7017 -0.6701 -0.6701 -0.5632 -0.5632 -0.4945 -0.4945 -0.4635 -0.4635 4.0901 4.0901 4.2214 4.2214 4.4401 4.4401 4.5429 4.5429 4.6827 4.6827 4.8165 4.8165 5.3956 5.3956 5.5243 5.5243 5.5534 5.5534 5.6385 5.6385 5.7346 5.7346 5.8664 5.8664 5.9239 5.9239 6.0161 6.0161 6.0635 6.0635 6.1503 6.1503 6.2257 6.2257 6.2759 6.2759 6.3984 6.3984 6.4900 6.4900 6.6140 6.6140 6.6846 6.6846 7.3963 7.3963 7.5293 7.5293 8.1139 8.1139 8.1606 8.1606 8.2482 8.2482 8.4402 8.4402 8.5446 8.5446 8.5841 8.5841 8.9223 8.9223 9.0041 9.0041 9.1094 9.1094 9.2045 9.2046 9.3927 9.3927 9.5095 9.5099 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6558-0.0000 ( 19323 PWs) bands (ev): -21.0540 -21.0540 -21.0522 -21.0522 -20.8847 -20.8847 -20.8782 -20.8782 -20.8675 -20.8675 -20.8667 -20.8667 -20.8545 -20.8545 -20.8502 -20.8502 -20.8415 -20.8415 -20.8400 -20.8400 -7.7762 -7.7762 -7.7694 -7.7694 -7.6159 -7.6159 -7.6126 -7.6126 -7.5947 -7.5947 -7.5582 -7.5582 -7.5563 -7.5563 -7.5457 -7.5457 -7.5052 -7.5052 -7.4892 -7.4892 -5.8982 -5.8982 -5.8653 -5.8653 -5.8407 -5.8407 -5.8152 -5.8152 -5.7436 -5.7436 -5.7202 -5.7202 -5.6901 -5.6901 -5.6624 -5.6624 -5.5986 -5.5986 -5.5885 -5.5885 -5.5640 -5.5640 -5.5314 -5.5314 -5.5099 -5.5099 -5.5074 -5.5074 -5.4513 -5.4513 -5.4358 -5.4358 -5.4110 -5.4110 -5.4069 -5.4069 -5.3741 -5.3741 -5.3637 -5.3637 -2.4253 -2.4253 -2.4132 -2.4132 -0.6970 -0.6970 -0.6618 -0.6618 -0.6505 -0.6505 -0.5501 -0.5501 -0.5210 -0.5210 -0.4177 -0.4177 3.9674 3.9674 4.0484 4.0484 4.5842 4.5842 4.6880 4.6880 4.8763 4.8763 5.0151 5.0151 5.2333 5.2333 5.3383 5.3383 5.3938 5.3938 5.5189 5.5189 5.6522 5.6522 5.8219 5.8219 5.9067 5.9067 6.0650 6.0650 6.0941 6.0941 6.1261 6.1261 6.2029 6.2029 6.2892 6.2892 6.3552 6.3552 6.4404 6.4404 6.6062 6.6062 6.7857 6.7857 7.4149 7.4149 7.5008 7.5008 8.2422 8.2422 8.2550 8.2550 8.5128 8.5128 8.5764 8.5764 8.6226 8.6226 8.7694 8.7694 8.8926 8.8927 9.0254 9.0254 9.0536 9.0536 9.1897 9.1898 9.1999 9.1999 9.3350 9.3350 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6558 0.3663 ( 19342 PWs) bands (ev): -21.0535 -21.0535 -21.0526 -21.0526 -20.8810 -20.8810 -20.8765 -20.8765 -20.8725 -20.8725 -20.8716 -20.8716 -20.8499 -20.8499 -20.8464 -20.8464 -20.8439 -20.8439 -20.8417 -20.8417 -7.7746 -7.7746 -7.7712 -7.7712 -7.6127 -7.6127 -7.6083 -7.6083 -7.5911 -7.5911 -7.5671 -7.5671 -7.5397 -7.5397 -7.5381 -7.5381 -7.5164 -7.5164 -7.5049 -7.5049 -5.8931 -5.8931 -5.8753 -5.8753 -5.8221 -5.8221 -5.8050 -5.8050 -5.7380 -5.7380 -5.7170 -5.7170 -5.6826 -5.6826 -5.6583 -5.6583 -5.6220 -5.6220 -5.6047 -5.6047 -5.5857 -5.5857 -5.5485 -5.5485 -5.5145 -5.5145 -5.4940 -5.4940 -5.4342 -5.4342 -5.4270 -5.4270 -5.4161 -5.4161 -5.3975 -5.3975 -5.3798 -5.3798 -5.3690 -5.3690 -2.3878 -2.3878 -2.3810 -2.3810 -0.7391 -0.7391 -0.7021 -0.7021 -0.5922 -0.5922 -0.5750 -0.5750 -0.5375 -0.5375 -0.4733 -0.4733 4.0771 4.0771 4.1704 4.1704 4.4417 4.4417 4.5506 4.5506 4.6907 4.6907 4.8227 4.8227 5.3429 5.3429 5.3761 5.3761 5.5848 5.5848 5.6920 5.6920 5.8462 5.8462 5.8609 5.8609 6.0210 6.0210 6.0864 6.0864 6.1474 6.1474 6.1578 6.1578 6.2416 6.2416 6.2677 6.2677 6.3654 6.3654 6.4518 6.4518 6.5200 6.5200 6.6669 6.6669 7.4161 7.4161 7.5152 7.5152 7.9637 7.9637 8.1918 8.1918 8.3095 8.3095 8.4952 8.4952 8.6593 8.6593 8.6707 8.6707 8.7604 8.7604 8.9070 8.9070 9.2104 9.2104 9.3317 9.3317 9.3636 9.3636 9.4743 9.4744 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1694-0.0000 ( 19369 PWs) bands (ev): -21.0552 -21.0552 -21.0511 -21.0511 -20.8871 -20.8871 -20.8728 -20.8728 -20.8698 -20.8698 -20.8674 -20.8674 -20.8560 -20.8560 -20.8474 -20.8474 -20.8423 -20.8423 -20.8403 -20.8403 -7.7780 -7.7780 -7.7667 -7.7667 -7.6203 -7.6203 -7.6122 -7.6122 -7.5946 -7.5946 -7.5571 -7.5571 -7.5499 -7.5499 -7.5453 -7.5453 -7.5399 -7.5399 -7.4578 -7.4578 -5.9064 -5.9064 -5.8762 -5.8762 -5.8406 -5.8406 -5.8039 -5.8039 -5.7562 -5.7562 -5.7124 -5.7124 -5.6647 -5.6647 -5.6553 -5.6553 -5.6267 -5.6267 -5.6124 -5.6124 -5.5611 -5.5611 -5.5421 -5.5421 -5.5038 -5.5038 -5.4882 -5.4882 -5.4667 -5.4667 -5.4331 -5.4331 -5.4094 -5.4094 -5.3971 -5.3971 -5.3697 -5.3697 -5.3432 -5.3432 -2.4948 -2.4948 -2.4260 -2.4260 -0.7736 -0.7736 -0.6064 -0.6064 -0.5762 -0.5762 -0.5568 -0.5568 -0.4574 -0.4574 -0.3791 -0.3791 3.9497 3.9497 4.0637 4.0637 4.5994 4.5994 4.6957 4.6957 4.8187 4.8187 5.0326 5.0326 5.0655 5.0655 5.1751 5.1751 5.4085 5.4085 5.6721 5.6721 5.7378 5.7378 5.7614 5.7614 5.8314 5.8314 5.9771 5.9771 6.0352 6.0352 6.1241 6.1241 6.1372 6.1372 6.1776 6.1776 6.2447 6.2447 6.4784 6.4784 6.5260 6.5260 7.0262 7.0262 7.9566 7.9566 8.0085 8.0085 8.1221 8.1221 8.1577 8.1577 8.6278 8.6278 8.6689 8.6689 8.6958 8.6958 8.8333 8.8333 8.9362 8.9362 8.9830 8.9830 9.0068 9.0069 9.1582 9.1582 9.1897 9.1897 9.2510 9.2510 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1694 0.3663 ( 19352 PWs) bands (ev): -21.0542 -21.0542 -21.0521 -21.0521 -20.8831 -20.8831 -20.8737 -20.8737 -20.8726 -20.8726 -20.8714 -20.8714 -20.8517 -20.8517 -20.8452 -20.8452 -20.8443 -20.8443 -20.8412 -20.8412 -7.7754 -7.7754 -7.7697 -7.7697 -7.6166 -7.6166 -7.6091 -7.6091 -7.5955 -7.5955 -7.5682 -7.5682 -7.5445 -7.5445 -7.5389 -7.5389 -7.5255 -7.5255 -7.4791 -7.4791 -5.8980 -5.8980 -5.8653 -5.8653 -5.8473 -5.8473 -5.8082 -5.8082 -5.7418 -5.7418 -5.6938 -5.6938 -5.6790 -5.6790 -5.6686 -5.6686 -5.6370 -5.6370 -5.6243 -5.6243 -5.5760 -5.5760 -5.5210 -5.5210 -5.5074 -5.5074 -5.4742 -5.4742 -5.4462 -5.4462 -5.4316 -5.4316 -5.4148 -5.4148 -5.3958 -5.3958 -5.3840 -5.3840 -5.3636 -5.3636 -2.4404 -2.4404 -2.4048 -2.4048 -0.6912 -0.6912 -0.6761 -0.6761 -0.6574 -0.6574 -0.5285 -0.5285 -0.5087 -0.5087 -0.4253 -0.4253 3.9941 3.9941 4.0228 4.0228 4.5755 4.5755 4.6623 4.6623 4.8279 4.8279 4.9108 4.9108 5.3213 5.3213 5.4064 5.4064 5.5215 5.5215 5.5637 5.5637 5.7096 5.7096 5.7883 5.7883 5.9082 5.9082 5.9782 5.9782 6.0732 6.0732 6.1114 6.1114 6.2239 6.2239 6.2557 6.2557 6.3334 6.3334 6.4993 6.4993 6.5354 6.5354 6.6652 6.6652 7.4167 7.4167 7.5408 7.5408 8.3321 8.3321 8.3629 8.3629 8.3786 8.3786 8.4835 8.4835 8.7005 8.7005 8.8126 8.8126 8.9437 8.9437 9.0424 9.0424 9.1944 9.1944 9.2437 9.2437 9.3403 9.3404 9.4616 9.4616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.2318 ev ! total energy = -788.62761619 Ry Harris-Foulkes estimate = -788.62761619 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -56.57872718 Ry hartree contribution = 79.45684632 Ry xc contribution = -301.49875624 Ry ewald contribution = -510.00697897 Ry smearing contrib. (-TS) = -0.00000012 Ry convergence has been achieved in 12 iterations Writing output data file Ba5Sb4.save init_run : 3.85s CPU 4.07s WALL ( 1 calls) electrons : 174.18s CPU 177.70s WALL ( 1 calls) Called by init_run: wfcinit : 3.10s CPU 3.20s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 150.11s CPU 151.43s WALL ( 13 calls) sum_band : 20.21s CPU 21.37s WALL ( 13 calls) v_of_rho : 0.21s CPU 0.21s WALL ( 13 calls) v_h : 0.01s CPU 0.02s WALL ( 13 calls) v_xc : 0.20s CPU 0.19s WALL ( 13 calls) newd : 3.63s CPU 4.70s WALL ( 13 calls) mix_rho : 0.14s CPU 0.14s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.40s WALL ( 270 calls) cegterg : 142.24s CPU 143.44s WALL ( 130 calls) Called by sum_band: sum_band:bec : 3.02s CPU 3.01s WALL ( 130 calls) addusdens : 1.36s CPU 2.36s WALL ( 13 calls) Called by *egterg: h_psi : 81.50s CPU 82.49s WALL ( 753 calls) s_psi : 13.52s CPU 13.51s WALL ( 753 calls) g_psi : 0.12s CPU 0.13s WALL ( 613 calls) cdiaghg : 33.37s CPU 33.40s WALL ( 733 calls) cegterg:over : 6.24s CPU 6.29s WALL ( 613 calls) cegterg:upda : 5.23s CPU 5.26s WALL ( 613 calls) cegterg:last : 1.76s CPU 1.79s WALL ( 130 calls) cdiaghg:chol : 1.73s CPU 1.69s WALL ( 733 calls) cdiaghg:inve : 1.26s CPU 1.32s WALL ( 733 calls) cdiaghg:para : 2.78s CPU 2.68s WALL ( 1466 calls) Called by h_psi: h_psi:vloc : 59.16s CPU 60.06s WALL ( 753 calls) h_psi:vnl : 22.12s CPU 22.21s WALL ( 753 calls) add_vuspsi : 11.61s CPU 11.64s WALL ( 753 calls) General routines calbec : 14.28s CPU 14.32s WALL ( 883 calls) fft : 0.48s CPU 0.49s WALL ( 397 calls) ffts : 0.04s CPU 0.05s WALL ( 104 calls) fftw : 65.72s CPU 66.75s WALL ( 280652 calls) interpolate : 0.19s CPU 0.18s WALL ( 104 calls) Parallel routines fft_scatter : 36.11s CPU 37.21s WALL ( 281153 calls) PWSCF : 3m 5.34s CPU 3m13.94s WALL This run was terminated on: 22:49:47 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=