Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:34:44 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 126 115 32 4583 3981 591 Max 128 116 33 4584 4000 593 Sum 4543 4147 1161 165007 143661 21299 bravais-lattice index = 14 lattice parameter (alat) = 18.7694 a.u. unit-cell volume = 3644.3002 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 193.0000 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)= 18.769367 celldm(2)= 1.000000 celldm(3)= 0.775347 celldm(4)= 0.257631 celldm(5)= 0.257631 celldm(6)= -0.538913 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.538913 0.842362 0.000000 ) a(3) = ( 0.199753 0.364930 0.654285 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.639764 -0.662131 ) b(2) = ( 0.000000 1.187139 -0.662131 ) b(3) = ( 0.000000 0.000000 1.528387 ) 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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) As 5.00 74.92160 As( 1.00) Si 4.00 28.08550 Si( 1.00) 2 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 inversion 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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 14 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 0.5094622), wk = 0.0740741 k( 3) = ( 0.0000000 0.3957129 -0.2207104), wk = 0.0740741 k( 4) = ( 0.0000000 0.3957129 0.2887518), wk = 0.0740741 k( 5) = ( 0.0000000 0.3957129 -0.7301727), wk = 0.0740741 k( 6) = ( 0.3333333 0.2132547 -0.2207104), wk = 0.0740741 k( 7) = ( 0.3333333 0.2132547 0.2887518), wk = 0.0740741 k( 8) = ( 0.3333333 0.2132547 -0.7301727), wk = 0.0740741 k( 9) = ( 0.3333333 0.6089676 -0.4414209), wk = 0.0740741 k( 10) = ( 0.3333333 0.6089676 0.0680414), wk = 0.0740741 k( 11) = ( 0.3333333 0.6089676 -0.9508831), wk = 0.0740741 k( 12) = ( 0.3333333 -0.1824582 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.1824582 0.5094622), wk = 0.0740741 k( 14) = ( 0.3333333 -0.1824582 -0.5094622), wk = 0.0740741 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 = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 165007 G-vectors FFT dimensions: ( 90, 90, 72) Smooth grid: 143661 G-vectors FFT dimensions: ( 80, 80, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.16 Mb ( 1012, 140) NL pseudopotentials 3.54 Mb ( 506, 458) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 4584) G-vector shells 0.03 Mb ( 4448) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.65 Mb ( 1012, 560) Each subspace H/S matrix 0.30 Mb ( 140, 140) Each matrix 1.96 Mb ( 458, 2, 140) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 115.89374, renormalised to 116.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 97.8 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.33E-04, avg # of iterations = 2.7 total cpu time spent up to now is 44.3 secs total energy = -586.99023010 Ry Harris-Foulkes estimate = -587.29914975 Ry estimated scf accuracy < 0.62647057 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-04, avg # of iterations = 5.1 total cpu time spent up to now is 63.8 secs total energy = -587.03789638 Ry Harris-Foulkes estimate = -587.26945622 Ry estimated scf accuracy < 0.41681550 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-04, avg # of iterations = 4.6 total cpu time spent up to now is 81.9 secs total energy = -587.12889339 Ry Harris-Foulkes estimate = -587.20613357 Ry estimated scf accuracy < 0.19762966 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 3.4 total cpu time spent up to now is 98.1 secs total energy = -587.16546783 Ry Harris-Foulkes estimate = -587.17352625 Ry estimated scf accuracy < 0.02152422 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-05, avg # of iterations = 4.4 total cpu time spent up to now is 115.4 secs total energy = -587.16923978 Ry Harris-Foulkes estimate = -587.17179750 Ry estimated scf accuracy < 0.00623857 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-06, avg # of iterations = 3.2 total cpu time spent up to now is 131.2 secs total energy = -587.17044523 Ry Harris-Foulkes estimate = -587.17052890 Ry estimated scf accuracy < 0.00023112 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-07, avg # of iterations = 3.3 total cpu time spent up to now is 147.5 secs total energy = -587.17051453 Ry Harris-Foulkes estimate = -587.17052598 Ry estimated scf accuracy < 0.00003823 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-08, avg # of iterations = 2.9 total cpu time spent up to now is 163.2 secs total energy = -587.17052468 Ry Harris-Foulkes estimate = -587.17052653 Ry estimated scf accuracy < 0.00000617 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.32E-09, avg # of iterations = 3.0 total cpu time spent up to now is 179.4 secs total energy = -587.17052644 Ry Harris-Foulkes estimate = -587.17052670 Ry estimated scf accuracy < 0.00000111 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.57E-10, avg # of iterations = 2.1 total cpu time spent up to now is 194.6 secs total energy = -587.17052674 Ry Harris-Foulkes estimate = -587.17052674 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-11, avg # of iterations = 3.0 total cpu time spent up to now is 212.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17981 PWs) bands (ev): -20.6751 -20.6751 -20.6637 -20.6637 -20.6123 -20.6123 -20.5990 -20.5990 -20.5147 -20.5147 -20.4928 -20.4928 -7.4467 -7.4467 -7.4291 -7.4291 -7.3552 -7.3552 -7.3262 -7.3262 -7.3061 -7.3061 -7.1931 -7.1931 -5.7642 -5.7642 -5.6555 -5.6555 -5.5795 -5.5795 -5.5548 -5.5548 -5.5201 -5.5201 -5.4527 -5.4527 -5.3985 -5.3985 -5.2989 -5.2989 -5.2612 -5.2612 -5.2345 -5.2345 -5.1760 -5.1760 -5.1068 -5.1068 -5.0063 -5.0063 -4.2088 -4.2088 -3.5006 -3.5006 -3.0090 -3.0090 -2.9461 -2.9461 -2.7976 -2.7976 -2.6649 -2.6649 -2.4994 -2.4994 -0.8601 -0.8601 0.2545 0.2545 1.0285 1.0285 1.7029 1.7029 3.0177 3.0177 3.0600 3.0600 3.1630 3.1630 3.5158 3.5158 4.1887 4.1887 4.2742 4.2742 4.2882 4.2882 4.4909 4.4909 4.8193 4.8193 5.0145 5.0145 5.2366 5.2366 5.5330 5.5330 5.6220 5.6220 5.7311 5.7311 5.8496 5.8496 6.0609 6.0609 6.1863 6.1863 6.2291 6.2291 6.2969 6.2969 6.3088 6.3088 6.3625 6.3625 6.6269 6.6269 7.3838 7.3838 8.5671 8.5671 8.9513 8.9513 9.0438 9.0438 9.1349 9.1349 9.1923 9.1923 9.2349 9.2349 9.2942 9.2942 9.4460 9.4460 9.6058 9.6058 9.6398 9.6399 9.7201 9.7201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5095 ( 17973 PWs) bands (ev): -20.6717 -20.6717 -20.6660 -20.6660 -20.6091 -20.6091 -20.6025 -20.6025 -20.5096 -20.5096 -20.4987 -20.4987 -7.4414 -7.4414 -7.4346 -7.4346 -7.3410 -7.3410 -7.3209 -7.3209 -7.2884 -7.2884 -7.2375 -7.2375 -5.7512 -5.7512 -5.6817 -5.6817 -5.5925 -5.5925 -5.5242 -5.5242 -5.5039 -5.5039 -5.4718 -5.4718 -5.3880 -5.3880 -5.3279 -5.3279 -5.2528 -5.2528 -5.2401 -5.2401 -5.2281 -5.2281 -5.1706 -5.1706 -4.7150 -4.7150 -4.4473 -4.4473 -3.1965 -3.1965 -3.0728 -3.0728 -2.9403 -2.9403 -2.8936 -2.8936 -2.6672 -2.6672 -2.6242 -2.6242 -0.5930 -0.5930 -0.1059 -0.1059 1.3390 1.3390 1.5728 1.5728 3.0495 3.0495 3.1506 3.1506 3.3308 3.3308 3.4641 3.4641 3.8009 3.8009 3.9345 3.9345 4.7286 4.7286 4.7992 4.7992 4.9849 4.9849 5.0355 5.0355 5.4470 5.4470 5.4640 5.4640 5.5264 5.5264 5.6392 5.6392 5.7713 5.7713 5.8774 5.8774 6.0736 6.0736 6.1303 6.1303 6.2324 6.2324 6.2986 6.2986 6.4092 6.4092 6.4723 6.4723 7.5937 7.5937 8.1194 8.1194 8.2194 8.2194 8.4372 8.4372 8.7340 8.7340 8.8134 8.8134 9.0538 9.0538 9.1914 9.1914 9.2997 9.2997 9.6653 9.6653 9.7319 9.7319 9.9617 9.9620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3957-0.2207 ( 17971 PWs) bands (ev): -20.6720 -20.6720 -20.6662 -20.6662 -20.6129 -20.6129 -20.5986 -20.5986 -20.5151 -20.5151 -20.4928 -20.4928 -7.4396 -7.4396 -7.4284 -7.4284 -7.3515 -7.3515 -7.3145 -7.3145 -7.3022 -7.3022 -7.2240 -7.2240 -5.7489 -5.7489 -5.6856 -5.6856 -5.5855 -5.5855 -5.5589 -5.5589 -5.4682 -5.4682 -5.4451 -5.4451 -5.3887 -5.3887 -5.3446 -5.3446 -5.2956 -5.2956 -5.2702 -5.2702 -5.2189 -5.2189 -5.1286 -5.1286 -4.7169 -4.7169 -4.3755 -4.3755 -3.2990 -3.2990 -3.0514 -3.0514 -3.0076 -3.0076 -2.9030 -2.9030 -2.7068 -2.7068 -2.5668 -2.5668 -0.5846 -0.5846 -0.0340 -0.0340 1.3318 1.3318 1.6393 1.6393 3.0011 3.0011 3.2033 3.2033 3.2799 3.2799 3.5649 3.5649 3.7890 3.7890 4.0015 4.0015 4.5392 4.5392 4.8355 4.8355 4.8677 4.8677 5.0198 5.0198 5.1727 5.1727 5.5348 5.5348 5.5777 5.5777 5.7397 5.7397 5.7639 5.7639 5.9058 5.9058 5.9941 5.9941 6.0590 6.0590 6.2488 6.2488 6.3094 6.3094 6.3957 6.3957 6.4745 6.4745 8.0059 8.0059 8.3852 8.3852 8.5579 8.5579 8.6380 8.6380 8.8307 8.8307 8.9747 8.9747 9.2197 9.2197 9.4020 9.4020 9.5038 9.5038 9.5444 9.5445 9.5979 9.5980 9.7410 9.7411 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3957 0.2888 ( 17958 PWs) bands (ev): -20.6741 -20.6741 -20.6638 -20.6638 -20.6092 -20.6092 -20.6023 -20.6023 -20.5096 -20.5096 -20.4987 -20.4987 -7.4425 -7.4425 -7.4282 -7.4282 -7.3421 -7.3421 -7.3287 -7.3287 -7.2901 -7.2901 -7.2334 -7.2334 -5.8021 -5.8021 -5.6693 -5.6693 -5.5764 -5.5764 -5.5599 -5.5599 -5.5053 -5.5053 -5.4361 -5.4361 -5.3917 -5.3917 -5.3067 -5.3067 -5.2755 -5.2755 -5.2379 -5.2379 -5.2121 -5.2121 -5.1711 -5.1711 -4.6642 -4.6642 -4.3592 -4.3592 -3.3614 -3.3614 -3.1505 -3.1505 -2.9645 -2.9645 -2.7969 -2.7969 -2.7472 -2.7472 -2.5689 -2.5689 -0.8170 -0.8170 0.4436 0.4436 0.9972 0.9972 1.6656 1.6656 3.0110 3.0110 3.0828 3.0828 3.3075 3.3075 3.7433 3.7433 4.0006 4.0006 4.3983 4.3983 4.4462 4.4462 4.5040 4.5040 5.0032 5.0032 5.0996 5.0996 5.3242 5.3242 5.3983 5.3983 5.4598 5.4598 5.6718 5.6718 5.7329 5.7329 5.8595 5.8595 5.9311 5.9311 6.0362 6.0362 6.1460 6.1460 6.2138 6.2138 6.3032 6.3032 6.5649 6.5649 7.9831 7.9831 8.3034 8.3034 8.4481 8.4481 8.6494 8.6494 8.7781 8.7781 8.8395 8.8395 8.8799 8.8799 9.2099 9.2099 9.2785 9.2785 9.3847 9.3847 9.6827 9.6827 9.9047 9.9048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3957-0.7302 ( 17956 PWs) bands (ev): -20.6711 -20.6711 -20.6665 -20.6665 -20.6097 -20.6097 -20.6020 -20.6020 -20.5099 -20.5099 -20.4986 -20.4986 -7.4372 -7.4372 -7.4319 -7.4319 -7.3389 -7.3389 -7.3190 -7.3190 -7.2866 -7.2866 -7.2526 -7.2526 -5.7924 -5.7924 -5.6555 -5.6555 -5.5919 -5.5919 -5.5703 -5.5703 -5.4715 -5.4715 -5.4222 -5.4222 -5.3930 -5.3930 -5.3431 -5.3431 -5.2903 -5.2903 -5.2494 -5.2494 -5.2083 -5.2083 -5.1660 -5.1660 -4.5468 -4.5468 -4.5047 -4.5047 -3.2590 -3.2590 -3.1682 -3.1682 -2.9632 -2.9632 -2.8384 -2.8384 -2.7788 -2.7788 -2.5630 -2.5630 -0.5949 -0.5949 -0.0004 -0.0004 1.3612 1.3612 1.6384 1.6384 3.0976 3.0976 3.1565 3.1565 3.3673 3.3673 3.4935 3.4935 3.7535 3.7535 4.2077 4.2077 4.6342 4.6342 4.7778 4.7778 4.9474 4.9474 4.9927 4.9927 5.1454 5.1454 5.2606 5.2606 5.3890 5.3890 5.5755 5.5755 5.7605 5.7605 5.8841 5.8841 6.0090 6.0090 6.0733 6.0733 6.1947 6.1947 6.3729 6.3729 6.4713 6.4713 6.5930 6.5930 7.7515 7.7515 8.1381 8.1381 8.3361 8.3361 8.5739 8.5739 8.7924 8.7924 9.0259 9.0259 9.1494 9.1494 9.3274 9.3274 9.4064 9.4064 9.5555 9.5555 9.6769 9.6769 9.8604 9.8604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2133-0.2207 ( 17971 PWs) bands (ev): -20.6720 -20.6720 -20.6662 -20.6662 -20.6129 -20.6129 -20.5986 -20.5986 -20.5151 -20.5151 -20.4928 -20.4928 -7.4396 -7.4396 -7.4284 -7.4284 -7.3515 -7.3515 -7.3145 -7.3145 -7.3022 -7.3022 -7.2240 -7.2240 -5.7489 -5.7489 -5.6856 -5.6856 -5.5855 -5.5855 -5.5589 -5.5589 -5.4682 -5.4682 -5.4451 -5.4451 -5.3887 -5.3887 -5.3446 -5.3446 -5.2956 -5.2956 -5.2702 -5.2702 -5.2189 -5.2189 -5.1286 -5.1286 -4.7169 -4.7169 -4.3755 -4.3755 -3.2990 -3.2990 -3.0514 -3.0514 -3.0076 -3.0076 -2.9030 -2.9030 -2.7068 -2.7068 -2.5668 -2.5668 -0.5846 -0.5846 -0.0340 -0.0340 1.3318 1.3318 1.6393 1.6393 3.0011 3.0011 3.2033 3.2033 3.2799 3.2799 3.5649 3.5649 3.7890 3.7890 4.0015 4.0015 4.5392 4.5392 4.8355 4.8355 4.8677 4.8677 5.0198 5.0198 5.1727 5.1727 5.5348 5.5348 5.5777 5.5777 5.7397 5.7397 5.7639 5.7639 5.9058 5.9058 5.9941 5.9941 6.0590 6.0590 6.2488 6.2488 6.3094 6.3094 6.3957 6.3957 6.4745 6.4745 8.0059 8.0059 8.3852 8.3852 8.5579 8.5579 8.6380 8.6380 8.8307 8.8307 8.9747 8.9747 9.2197 9.2197 9.4020 9.4020 9.5038 9.5038 9.5444 9.5445 9.5979 9.5980 9.7410 9.7410 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2133 0.2888 ( 17958 PWs) bands (ev): -20.6741 -20.6741 -20.6638 -20.6638 -20.6092 -20.6092 -20.6023 -20.6023 -20.5096 -20.5096 -20.4987 -20.4987 -7.4425 -7.4425 -7.4282 -7.4282 -7.3421 -7.3421 -7.3287 -7.3287 -7.2901 -7.2901 -7.2334 -7.2334 -5.8021 -5.8021 -5.6693 -5.6693 -5.5764 -5.5764 -5.5599 -5.5599 -5.5053 -5.5053 -5.4361 -5.4361 -5.3917 -5.3917 -5.3067 -5.3067 -5.2755 -5.2755 -5.2379 -5.2379 -5.2121 -5.2121 -5.1711 -5.1711 -4.6642 -4.6642 -4.3592 -4.3592 -3.3614 -3.3614 -3.1505 -3.1505 -2.9645 -2.9645 -2.7969 -2.7969 -2.7472 -2.7472 -2.5689 -2.5689 -0.8170 -0.8170 0.4436 0.4436 0.9972 0.9972 1.6656 1.6656 3.0110 3.0110 3.0828 3.0828 3.3075 3.3075 3.7433 3.7433 4.0006 4.0006 4.3983 4.3983 4.4462 4.4462 4.5040 4.5040 5.0032 5.0032 5.0996 5.0996 5.3242 5.3242 5.3983 5.3983 5.4598 5.4598 5.6718 5.6718 5.7329 5.7329 5.8595 5.8595 5.9311 5.9311 6.0362 6.0362 6.1460 6.1460 6.2138 6.2138 6.3032 6.3032 6.5649 6.5649 7.9831 7.9831 8.3034 8.3034 8.4481 8.4481 8.6494 8.6494 8.7781 8.7781 8.8395 8.8395 8.8799 8.8799 9.2099 9.2099 9.2785 9.2785 9.3847 9.3847 9.6827 9.6827 9.9051 9.9054 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2133-0.7302 ( 17956 PWs) bands (ev): -20.6711 -20.6711 -20.6665 -20.6665 -20.6097 -20.6097 -20.6020 -20.6020 -20.5099 -20.5099 -20.4986 -20.4986 -7.4372 -7.4372 -7.4319 -7.4319 -7.3389 -7.3389 -7.3190 -7.3190 -7.2866 -7.2866 -7.2526 -7.2526 -5.7924 -5.7924 -5.6555 -5.6555 -5.5919 -5.5919 -5.5703 -5.5703 -5.4715 -5.4715 -5.4222 -5.4222 -5.3930 -5.3930 -5.3431 -5.3431 -5.2903 -5.2903 -5.2494 -5.2494 -5.2083 -5.2083 -5.1660 -5.1660 -4.5468 -4.5468 -4.5047 -4.5047 -3.2590 -3.2590 -3.1682 -3.1682 -2.9632 -2.9632 -2.8384 -2.8384 -2.7788 -2.7788 -2.5630 -2.5630 -0.5949 -0.5949 -0.0004 -0.0004 1.3612 1.3612 1.6384 1.6384 3.0976 3.0976 3.1565 3.1565 3.3673 3.3673 3.4935 3.4935 3.7535 3.7535 4.2077 4.2077 4.6342 4.6342 4.7778 4.7778 4.9474 4.9474 4.9927 4.9927 5.1454 5.1454 5.2606 5.2606 5.3890 5.3890 5.5755 5.5755 5.7605 5.7605 5.8841 5.8841 6.0090 6.0090 6.0733 6.0733 6.1947 6.1947 6.3729 6.3729 6.4713 6.4713 6.5930 6.5930 7.7515 7.7515 8.1381 8.1381 8.3361 8.3361 8.5739 8.5739 8.7924 8.7924 9.0259 9.0259 9.1494 9.1494 9.3274 9.3274 9.4064 9.4064 9.5555 9.5555 9.6769 9.6769 9.8604 9.8604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6090-0.4414 ( 17986 PWs) bands (ev): -20.6708 -20.6708 -20.6671 -20.6671 -20.6138 -20.6138 -20.5981 -20.5981 -20.5150 -20.5150 -20.4929 -20.4929 -7.4397 -7.4397 -7.4224 -7.4224 -7.3504 -7.3504 -7.3167 -7.3167 -7.2988 -7.2988 -7.2358 -7.2358 -5.7360 -5.7360 -5.6996 -5.6996 -5.5704 -5.5704 -5.5515 -5.5515 -5.5062 -5.5062 -5.4443 -5.4443 -5.3750 -5.3750 -5.3428 -5.3428 -5.3054 -5.3054 -5.2653 -5.2653 -5.2208 -5.2208 -5.1457 -5.1457 -4.6345 -4.6345 -4.3724 -4.3724 -3.3490 -3.3490 -3.0623 -3.0623 -3.0294 -3.0294 -2.8825 -2.8825 -2.7173 -2.7173 -2.6173 -2.6173 -0.5616 -0.5616 0.0100 0.0100 1.3796 1.3796 1.6844 1.6844 3.0461 3.0461 3.1659 3.1659 3.3030 3.3030 3.4975 3.4975 3.7504 3.7504 4.2407 4.2407 4.6093 4.6093 4.6967 4.6967 4.8114 4.8114 5.0591 5.0591 5.2813 5.2813 5.3796 5.3796 5.4940 5.4940 5.5843 5.5843 5.7506 5.7506 5.8284 5.8284 5.9275 5.9275 6.0509 6.0509 6.1709 6.1709 6.2865 6.2865 6.3521 6.3521 6.5308 6.5308 8.3216 8.3216 8.5878 8.5878 8.6953 8.6953 8.7185 8.7185 8.7574 8.7574 9.0136 9.0136 9.0387 9.0387 9.3743 9.3743 9.4180 9.4180 9.4816 9.4816 9.5001 9.5002 9.6262 9.6262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6090 0.0680 ( 17984 PWs) bands (ev): -20.6715 -20.6715 -20.6660 -20.6660 -20.6090 -20.6090 -20.6026 -20.6026 -20.5099 -20.5099 -20.4986 -20.4986 -7.4318 -7.4318 -7.4272 -7.4272 -7.3438 -7.3438 -7.3224 -7.3224 -7.2920 -7.2920 -7.2507 -7.2507 -5.7993 -5.7993 -5.6542 -5.6542 -5.5858 -5.5858 -5.5603 -5.5603 -5.5154 -5.5154 -5.4199 -5.4199 -5.3895 -5.3895 -5.3468 -5.3468 -5.2706 -5.2706 -5.2455 -5.2455 -5.1913 -5.1913 -5.1798 -5.1798 -4.5238 -4.5238 -4.4735 -4.4735 -3.2831 -3.2831 -3.1111 -3.1111 -2.9496 -2.9496 -2.9086 -2.9086 -2.8328 -2.8328 -2.6085 -2.6085 -0.5647 -0.5647 0.0607 0.0607 1.4142 1.4142 1.6810 1.6810 3.1175 3.1175 3.1764 3.1764 3.3862 3.3862 3.4449 3.4449 3.8240 3.8240 4.1001 4.1001 4.6098 4.6098 4.7694 4.7694 4.9292 4.9292 4.9723 4.9723 5.0868 5.0868 5.1443 5.1443 5.4464 5.4464 5.5910 5.5910 5.7373 5.7373 5.8694 5.8694 5.9686 5.9686 6.0255 6.0255 6.2277 6.2277 6.3488 6.3488 6.3996 6.3996 6.4969 6.4969 7.7448 7.7448 8.0172 8.0172 8.5914 8.5914 8.7139 8.7139 9.0126 9.0126 9.0784 9.0784 9.2998 9.2998 9.3785 9.3785 9.6184 9.6184 9.7511 9.7511 9.9095 9.9097 9.9230 9.9233 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6090-0.9509 ( 17926 PWs) bands (ev): -20.6734 -20.6734 -20.6643 -20.6643 -20.6105 -20.6105 -20.6013 -20.6013 -20.5095 -20.5095 -20.4987 -20.4987 -7.4426 -7.4426 -7.4223 -7.4223 -7.3380 -7.3380 -7.3340 -7.3340 -7.2855 -7.2855 -7.2463 -7.2463 -5.8063 -5.8063 -5.6744 -5.6744 -5.5838 -5.5838 -5.5406 -5.5406 -5.4651 -5.4651 -5.4427 -5.4427 -5.4003 -5.4003 -5.3510 -5.3510 -5.2855 -5.2855 -5.2319 -5.2319 -5.2027 -5.2027 -5.1711 -5.1711 -4.6117 -4.6117 -4.3431 -4.3431 -3.4251 -3.4251 -3.1052 -3.1052 -2.9314 -2.9314 -2.8550 -2.8550 -2.7855 -2.7855 -2.6069 -2.6069 -0.8048 -0.8048 0.5205 0.5205 1.0376 1.0376 1.7128 1.7128 3.0036 3.0036 3.0716 3.0716 3.3758 3.3758 3.7183 3.7183 3.8902 3.8902 4.3965 4.3965 4.4358 4.4358 4.5762 4.5762 5.0386 5.0386 5.0968 5.0968 5.2029 5.2029 5.3929 5.3929 5.4698 5.4698 5.5909 5.5909 5.7064 5.7064 5.7750 5.7750 5.9474 5.9474 6.0565 6.0565 6.1478 6.1478 6.3050 6.3050 6.3533 6.3533 6.4698 6.4698 7.9975 7.9975 8.1031 8.1031 8.3446 8.3446 8.5803 8.5803 8.6951 8.6951 8.8923 8.8923 9.0849 9.0849 9.2344 9.2344 9.3878 9.3878 9.4838 9.4838 9.6872 9.6872 9.7695 9.7696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1825 0.0000 ( 17947 PWs) bands (ev): -20.6738 -20.6738 -20.6645 -20.6645 -20.6140 -20.6140 -20.5979 -20.5979 -20.5145 -20.5145 -20.4929 -20.4929 -7.4483 -7.4483 -7.4178 -7.4178 -7.3537 -7.3537 -7.3332 -7.3332 -7.2973 -7.2973 -7.2136 -7.2136 -5.7644 -5.7644 -5.6421 -5.6421 -5.5851 -5.5851 -5.5585 -5.5585 -5.4867 -5.4867 -5.4279 -5.4279 -5.4061 -5.4061 -5.3563 -5.3563 -5.3027 -5.3027 -5.2563 -5.2563 -5.2135 -5.2135 -5.1353 -5.1353 -4.7798 -4.7798 -4.1870 -4.1870 -3.5410 -3.5410 -3.0802 -3.0802 -2.9934 -2.9934 -2.8073 -2.8073 -2.6938 -2.6938 -2.5300 -2.5300 -0.8533 -0.8533 0.3902 0.3902 1.1037 1.1037 1.8052 1.8052 2.9116 2.9116 3.1590 3.1590 3.2292 3.2292 3.5166 3.5166 4.0791 4.0791 4.1847 4.1847 4.3544 4.3544 4.6387 4.6387 4.8619 4.8619 5.0549 5.0549 5.3695 5.3695 5.5235 5.5235 5.5876 5.5876 5.6409 5.6409 5.7442 5.7442 5.8008 5.8008 5.9534 5.9534 6.0151 6.0151 6.0955 6.0955 6.2473 6.2473 6.3199 6.3199 6.5435 6.5435 8.1217 8.1217 8.7352 8.7352 8.7847 8.7847 8.8631 8.8631 8.8830 8.8830 8.8958 8.8958 9.1881 9.1881 9.3556 9.3556 9.4141 9.4141 9.5930 9.5930 9.7789 9.7789 9.8381 9.8381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1825 0.5095 ( 17938 PWs) bands (ev): -20.6711 -20.6711 -20.6664 -20.6664 -20.6100 -20.6100 -20.6019 -20.6019 -20.5096 -20.5096 -20.4987 -20.4987 -7.4381 -7.4381 -7.4216 -7.4216 -7.3431 -7.3431 -7.3266 -7.3266 -7.2893 -7.2893 -7.2507 -7.2507 -5.7503 -5.7503 -5.7023 -5.7023 -5.5782 -5.5782 -5.5517 -5.5517 -5.4794 -5.4794 -5.4512 -5.4512 -5.4051 -5.4051 -5.3791 -5.3791 -5.2433 -5.2433 -5.2315 -5.2315 -5.2025 -5.2025 -5.1676 -5.1676 -4.6427 -4.6427 -4.4075 -4.4075 -3.2022 -3.2022 -3.0880 -3.0880 -3.0119 -3.0119 -2.9305 -2.9305 -2.7163 -2.7163 -2.6748 -2.6748 -0.5517 -0.5517 -0.0038 -0.0038 1.4301 1.4301 1.6707 1.6707 3.0160 3.0160 3.1676 3.1676 3.4224 3.4224 3.4821 3.4821 3.7041 3.7041 4.0672 4.0672 4.6976 4.6976 4.8128 4.8128 4.9260 4.9260 5.0519 5.0519 5.1994 5.1994 5.3353 5.3353 5.4354 5.4354 5.5215 5.5215 5.8081 5.8081 5.9191 5.9191 5.9957 5.9957 6.0508 6.0508 6.1013 6.1013 6.2551 6.2551 6.3128 6.3128 6.4342 6.4342 7.7576 7.7576 8.0125 8.0125 8.3235 8.3235 8.5468 8.5468 9.0816 9.0816 9.1088 9.1088 9.1653 9.1653 9.3176 9.3176 9.4380 9.4380 9.5911 9.5912 9.8476 9.8476 9.9239 9.9239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.1825-0.5095 ( 17938 PWs) bands (ev): -20.6711 -20.6711 -20.6664 -20.6664 -20.6100 -20.6100 -20.6019 -20.6019 -20.5096 -20.5096 -20.4987 -20.4987 -7.4381 -7.4381 -7.4216 -7.4216 -7.3431 -7.3431 -7.3266 -7.3266 -7.2893 -7.2893 -7.2507 -7.2507 -5.7503 -5.7503 -5.7023 -5.7023 -5.5782 -5.5782 -5.5517 -5.5517 -5.4794 -5.4794 -5.4512 -5.4512 -5.4051 -5.4051 -5.3791 -5.3791 -5.2433 -5.2433 -5.2315 -5.2315 -5.2025 -5.2025 -5.1676 -5.1676 -4.6427 -4.6427 -4.4075 -4.4075 -3.2022 -3.2022 -3.0880 -3.0880 -3.0119 -3.0119 -2.9305 -2.9305 -2.7163 -2.7163 -2.6748 -2.6748 -0.5517 -0.5517 -0.0038 -0.0038 1.4301 1.4301 1.6707 1.6707 3.0160 3.0160 3.1676 3.1676 3.4224 3.4224 3.4821 3.4821 3.7041 3.7041 4.0672 4.0672 4.6976 4.6976 4.8128 4.8128 4.9260 4.9260 5.0519 5.0519 5.1994 5.1994 5.3353 5.3353 5.4354 5.4354 5.5215 5.5215 5.8081 5.8081 5.9191 5.9191 5.9957 5.9957 6.0508 6.0508 6.1013 6.1013 6.2551 6.2551 6.3128 6.3128 6.4342 6.4342 7.7576 7.7576 8.0125 8.0125 8.3235 8.3235 8.5468 8.5468 9.0816 9.0816 9.1088 9.1088 9.1653 9.1653 9.3176 9.3176 9.4380 9.4380 9.5911 9.5912 9.8476 9.8476 9.9238 9.9239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.9920 ev ! total energy = -587.17052676 Ry Harris-Foulkes estimate = -587.17052677 Ry estimated scf accuracy < 6.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -11.99435533 Ry hartree contribution = 53.54012636 Ry xc contribution = -239.01709015 Ry ewald contribution = -389.69920764 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Ba3xSiAs2x2.save init_run : 5.54s CPU 5.72s WALL ( 1 calls) electrons : 197.68s CPU 203.68s WALL ( 1 calls) Called by init_run: wfcinit : 4.74s CPU 4.78s WALL ( 1 calls) potinit : 0.13s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 169.52s CPU 173.61s WALL ( 12 calls) sum_band : 25.24s CPU 26.18s WALL ( 12 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.12s CPU 0.12s WALL ( 12 calls) newd : 2.79s CPU 3.80s WALL ( 12 calls) mix_rho : 0.12s CPU 0.12s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.80s CPU 0.83s WALL ( 350 calls) cegterg : 158.75s CPU 162.68s WALL ( 168 calls) Called by sum_band: sum_band:bec : 2.29s CPU 2.28s WALL ( 168 calls) addusdens : 1.78s CPU 2.60s WALL ( 12 calls) Called by *egterg: h_psi : 103.40s CPU 104.23s WALL ( 807 calls) s_psi : 12.12s CPU 12.12s WALL ( 807 calls) g_psi : 0.30s CPU 0.26s WALL ( 625 calls) cdiaghg : 24.61s CPU 24.98s WALL ( 779 calls) cegterg:over : 8.03s CPU 8.10s WALL ( 625 calls) cegterg:upda : 7.42s CPU 7.39s WALL ( 625 calls) cegterg:last : 2.62s CPU 2.60s WALL ( 168 calls) cdiaghg:chol : 1.55s CPU 1.58s WALL ( 779 calls) cdiaghg:inve : 1.26s CPU 1.19s WALL ( 779 calls) cdiaghg:para : 2.00s CPU 2.16s WALL ( 1558 calls) Called by h_psi: h_psi:vloc : 79.86s CPU 80.34s WALL ( 807 calls) h_psi:vnl : 22.94s CPU 23.19s WALL ( 807 calls) add_vuspsi : 11.71s CPU 11.91s WALL ( 807 calls) General routines calbec : 15.35s CPU 15.42s WALL ( 975 calls) fft : 0.45s CPU 0.42s WALL ( 366 calls) ffts : 0.04s CPU 0.05s WALL ( 96 calls) fftw : 89.27s CPU 90.05s WALL ( 299804 calls) interpolate : 0.14s CPU 0.13s WALL ( 96 calls) Parallel routines fft_scatter : 26.92s CPU 26.96s WALL ( 300266 calls) PWSCF : 3m30.08s CPU 3m38.72s WALL This run was terminated on: 19:38:23 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=