Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 20:36:22 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 55 29 8 4145 1577 224 Max 56 30 9 4152 1615 232 Sum 4013 2111 581 298663 114955 16483 bravais-lattice index = 14 lattice parameter (alat) = 12.9185 a.u. unit-cell volume = 3019.0295 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 325.0000 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)= 12.918525 celldm(2)= 1.000000 celldm(3)= 1.508881 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.372445 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.372445 0.928054 0.000000 ) a(3) = ( 0.000000 0.000000 1.508881 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.401318 -0.000000 ) b(2) = ( 0.000000 1.077523 -0.000000 ) b(3) = ( 0.000000 0.000000 0.662743 ) 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Se 6.00 78.96000 Se( 1.00) B 3.00 10.81100 B( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 0.2209142), wk = 0.0740741 k( 3) = ( 0.0000000 0.3591744 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3591744 0.2209142), wk = 0.0740741 k( 5) = ( 0.3333333 0.1337726 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.1337726 0.2209142), wk = 0.0740741 k( 7) = ( 0.3333333 0.4929470 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.4929470 0.2209142), wk = 0.0740741 k( 9) = ( 0.3333333 -0.2254017 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.2254017 0.2209142), wk = 0.0740741 k( 11) = ( 0.0000000 -0.3591744 0.2209142), wk = 0.0740741 k( 12) = ( -0.3333333 -0.1337726 0.2209142), wk = 0.0740741 k( 13) = ( -0.3333333 -0.4929470 0.2209142), wk = 0.0740741 k( 14) = ( -0.3333333 0.2254017 0.2209142), 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) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.3333333 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) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0740741 k( 12) = ( -0.3333333 -0.0000000 0.3333333), 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: 298663 G-vectors FFT dimensions: ( 75, 75, 120) Smooth grid: 114955 G-vectors FFT dimensions: ( 54, 54, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.78 Mb ( 414, 124) NL pseudopotentials 0.93 Mb ( 207, 294) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.03 Mb ( 4148) G-vector shells 0.02 Mb ( 2029) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.13 Mb ( 414, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.11 Mb ( 294, 2, 124) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 103.96390, renormalised to 104.00000 Starting wfc are 148 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 67.2 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.35E-04, avg # of iterations = 3.0 total cpu time spent up to now is 24.1 secs total energy = -401.21522272 Ry Harris-Foulkes estimate = -401.62521404 Ry estimated scf accuracy < 0.67215056 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-04, avg # of iterations = 5.9 total cpu time spent up to now is 36.4 secs total energy = -401.27182958 Ry Harris-Foulkes estimate = -401.69632998 Ry estimated scf accuracy < 0.89853364 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.46E-04, avg # of iterations = 3.1 total cpu time spent up to now is 45.4 secs total energy = -401.46691749 Ry Harris-Foulkes estimate = -401.47284839 Ry estimated scf accuracy < 0.01823865 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-05, avg # of iterations = 10.2 total cpu time spent up to now is 59.8 secs total energy = -401.47090007 Ry Harris-Foulkes estimate = -401.47125347 Ry estimated scf accuracy < 0.00090510 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 8.70E-07, avg # of iterations = 7.7 total cpu time spent up to now is 72.3 secs total energy = -401.47116064 Ry Harris-Foulkes estimate = -401.47120198 Ry estimated scf accuracy < 0.00011059 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-07, avg # of iterations = 3.0 total cpu time spent up to now is 81.2 secs total energy = -401.47119059 Ry Harris-Foulkes estimate = -401.47119515 Ry estimated scf accuracy < 0.00001401 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-08, avg # of iterations = 2.1 total cpu time spent up to now is 89.4 secs total energy = -401.47119456 Ry Harris-Foulkes estimate = -401.47119490 Ry estimated scf accuracy < 0.00000093 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.98E-10, avg # of iterations = 3.0 total cpu time spent up to now is 98.6 secs total energy = -401.47119488 Ry Harris-Foulkes estimate = -401.47119485 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-11, avg # of iterations = 2.9 total cpu time spent up to now is 107.6 secs total energy = -401.47119490 Ry Harris-Foulkes estimate = -401.47119491 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-11, avg # of iterations = 2.9 total cpu time spent up to now is 116.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14437 PWs) bands (ev): -21.9811 -21.9811 -21.9808 -21.9808 -9.7161 -9.7161 -9.5641 -9.5641 -8.6574 -8.6574 -8.6277 -8.6277 -8.6270 -8.6270 -8.4581 -8.4581 -7.6579 -7.6579 -7.6374 -7.6374 -7.2304 -7.2304 -7.0075 -7.0075 -6.8540 -6.8540 -6.7343 -6.7343 -6.6550 -6.6550 -6.6093 -6.6093 -6.4801 -6.4801 -6.3582 -6.3582 -5.8822 -5.8822 -5.6354 -5.6354 -1.6826 -1.6826 -1.0577 -1.0577 -0.8440 -0.8440 -0.7129 -0.7129 -0.0501 -0.0501 0.0688 0.0688 0.5006 0.5006 0.9389 0.9389 0.9933 0.9933 1.6372 1.6372 1.7082 1.7082 1.8473 1.8473 1.9454 1.9454 2.3950 2.3950 2.4080 2.4080 2.9666 2.9666 3.0037 3.0037 3.0595 3.0595 3.1324 3.1324 3.7293 3.7293 3.8903 3.8903 3.9197 3.9197 3.9890 3.9890 4.2023 4.2023 4.3006 4.3006 4.4461 4.4461 4.4683 4.4683 4.5196 4.5196 4.5989 4.5989 4.6055 4.6055 4.8464 4.8464 5.0569 5.0569 7.3307 7.3307 7.4521 7.4521 7.6304 7.6304 8.4039 8.4039 8.5460 8.5460 8.8529 8.8529 8.8763 8.8763 9.1923 9.1923 9.2133 9.2133 9.2312 9.2312 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2209 ( 14367 PWs) bands (ev): -21.9811 -21.9811 -21.9809 -21.9809 -9.6817 -9.6817 -9.6061 -9.6061 -8.6484 -8.6484 -8.6339 -8.6339 -8.5885 -8.5885 -8.5045 -8.5045 -7.6558 -7.6558 -7.6456 -7.6456 -7.1568 -7.1568 -7.0411 -7.0411 -6.7942 -6.7942 -6.7180 -6.7180 -6.6893 -6.6893 -6.6539 -6.6539 -6.4613 -6.4613 -6.3950 -6.3950 -5.8298 -5.8298 -5.7048 -5.7048 -1.5579 -1.5579 -1.2546 -1.2546 -0.7662 -0.7662 -0.7039 -0.7039 -0.0077 -0.0077 0.0465 0.0465 0.5181 0.5181 0.6484 0.6484 1.3372 1.3372 1.6018 1.6018 1.7540 1.7540 1.8284 1.8284 1.9906 1.9906 2.1444 2.1444 2.7878 2.7878 3.0148 3.0148 3.0474 3.0474 3.1728 3.1728 3.1797 3.1797 3.5201 3.5201 3.6680 3.6680 3.7419 3.7419 3.9802 3.9802 4.1491 4.1491 4.1925 4.1925 4.2717 4.2717 4.5330 4.5330 4.5959 4.5959 4.6330 4.6330 4.6470 4.6470 4.8482 4.8482 5.0209 5.0209 7.5096 7.5096 7.5888 7.5888 7.8085 7.8085 8.0992 8.0992 8.7887 8.7887 8.9185 8.9185 9.0208 9.0208 9.0777 9.0777 9.2218 9.2218 9.2790 9.2791 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3592-0.0000 ( 14387 PWs) bands (ev): -21.9809 -21.9809 -21.9807 -21.9807 -9.5787 -9.5787 -9.4648 -9.4648 -8.9184 -8.9184 -8.8144 -8.8144 -8.5706 -8.5706 -8.5399 -8.5399 -7.8669 -7.8669 -7.8600 -7.8600 -7.0750 -7.0750 -6.9080 -6.9080 -6.6242 -6.6242 -6.5744 -6.5744 -6.5525 -6.5525 -6.4606 -6.4606 -6.3661 -6.3661 -6.2242 -6.2242 -6.0475 -6.0475 -5.7846 -5.7846 -1.5573 -1.5573 -1.1864 -1.1864 -0.8058 -0.8058 -0.6854 -0.6854 0.2789 0.2789 0.3027 0.3027 0.7441 0.7441 0.9295 0.9295 0.9747 0.9747 1.0760 1.0760 1.5048 1.5048 1.8655 1.8655 1.9870 1.9870 2.0759 2.0759 2.2904 2.2904 2.3407 2.3407 2.5452 2.5452 3.0417 3.0417 3.1826 3.1826 3.5328 3.5328 3.5934 3.5934 3.7739 3.7739 3.9780 3.9780 4.1877 4.1877 4.2605 4.2605 4.3209 4.3209 4.6197 4.6197 4.7016 4.7016 4.8635 4.8635 4.9105 4.9105 5.0467 5.0467 5.2215 5.2215 7.4925 7.4925 7.5018 7.5018 7.8024 7.8024 8.1399 8.1399 8.4829 8.4829 8.7401 8.7401 8.9875 8.9875 9.1631 9.1631 9.2896 9.2896 9.4133 9.4134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3592 0.2209 ( 14385 PWs) bands (ev): -21.9809 -21.9809 -21.9807 -21.9807 -9.5514 -9.5514 -9.4944 -9.4944 -8.8955 -8.8955 -8.8430 -8.8430 -8.5647 -8.5647 -8.5490 -8.5490 -7.8688 -7.8688 -7.8599 -7.8599 -7.0114 -7.0114 -6.9194 -6.9194 -6.6089 -6.6089 -6.5759 -6.5759 -6.5513 -6.5513 -6.4939 -6.4939 -6.3404 -6.3404 -6.2571 -6.2571 -5.9995 -5.9995 -5.8614 -5.8614 -1.4786 -1.4786 -1.2934 -1.2934 -0.7586 -0.7586 -0.6934 -0.6934 0.2751 0.2751 0.2867 0.2867 0.7307 0.7307 0.8121 0.8121 1.0499 1.0499 1.1097 1.1097 1.7110 1.7110 1.8819 1.8819 1.9867 1.9867 2.1033 2.1033 2.2820 2.2820 2.3010 2.3010 2.7518 2.7518 3.0166 3.0166 3.2258 3.2258 3.3619 3.3619 3.4890 3.4890 3.6267 3.6267 3.9037 3.9037 4.0189 4.0189 4.2792 4.2792 4.4017 4.4017 4.6670 4.6670 4.7029 4.7029 4.8465 4.8465 4.9065 4.9065 5.0301 5.0301 5.1040 5.1040 7.6383 7.6383 7.7664 7.7664 7.8309 7.8309 8.0447 8.0447 8.5267 8.5267 8.6770 8.6770 9.0995 9.0995 9.2142 9.2142 9.2856 9.2856 9.3383 9.3383 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1338-0.0000 ( 14387 PWs) bands (ev): -21.9809 -21.9809 -21.9807 -21.9807 -9.5787 -9.5787 -9.4648 -9.4648 -8.9184 -8.9184 -8.8144 -8.8144 -8.5706 -8.5706 -8.5399 -8.5399 -7.8669 -7.8669 -7.8600 -7.8600 -7.0750 -7.0750 -6.9080 -6.9080 -6.6242 -6.6242 -6.5744 -6.5744 -6.5525 -6.5525 -6.4606 -6.4606 -6.3661 -6.3661 -6.2242 -6.2242 -6.0475 -6.0475 -5.7846 -5.7846 -1.5573 -1.5573 -1.1864 -1.1864 -0.8058 -0.8058 -0.6854 -0.6854 0.2789 0.2789 0.3027 0.3027 0.7441 0.7441 0.9295 0.9295 0.9747 0.9747 1.0760 1.0760 1.5048 1.5048 1.8655 1.8655 1.9870 1.9870 2.0759 2.0759 2.2904 2.2904 2.3407 2.3407 2.5452 2.5452 3.0417 3.0417 3.1826 3.1826 3.5328 3.5328 3.5934 3.5934 3.7739 3.7739 3.9780 3.9780 4.1877 4.1877 4.2605 4.2605 4.3209 4.3209 4.6197 4.6197 4.7016 4.7016 4.8635 4.8635 4.9105 4.9105 5.0467 5.0467 5.2215 5.2215 7.4925 7.4925 7.5018 7.5018 7.8024 7.8024 8.1399 8.1399 8.4829 8.4829 8.7401 8.7401 8.9875 8.9875 9.1631 9.1631 9.2896 9.2896 9.4133 9.4134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1338 0.2209 ( 14385 PWs) bands (ev): -21.9809 -21.9809 -21.9807 -21.9807 -9.5514 -9.5514 -9.4944 -9.4944 -8.8955 -8.8955 -8.8430 -8.8430 -8.5647 -8.5647 -8.5490 -8.5490 -7.8688 -7.8688 -7.8599 -7.8599 -7.0114 -7.0114 -6.9194 -6.9194 -6.6089 -6.6089 -6.5759 -6.5759 -6.5513 -6.5513 -6.4939 -6.4939 -6.3404 -6.3404 -6.2571 -6.2571 -5.9995 -5.9995 -5.8614 -5.8614 -1.4786 -1.4786 -1.2934 -1.2934 -0.7586 -0.7586 -0.6934 -0.6934 0.2751 0.2751 0.2867 0.2867 0.7307 0.7307 0.8121 0.8121 1.0499 1.0499 1.1097 1.1097 1.7110 1.7110 1.8819 1.8819 1.9867 1.9867 2.1033 2.1033 2.2820 2.2820 2.3010 2.3010 2.7518 2.7518 3.0166 3.0166 3.2258 3.2258 3.3619 3.3619 3.4890 3.4890 3.6267 3.6267 3.9037 3.9037 4.0189 4.0189 4.2792 4.2792 4.4017 4.4017 4.6670 4.6670 4.7029 4.7029 4.8465 4.8465 4.9065 4.9065 5.0301 5.0301 5.1040 5.1040 7.6383 7.6383 7.7664 7.7664 7.8309 7.8309 8.0447 8.0447 8.5267 8.5267 8.6770 8.6770 9.0995 9.0995 9.2142 9.2142 9.2856 9.2856 9.3383 9.3383 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4929-0.0000 ( 14347 PWs) bands (ev): -21.9808 -21.9808 -21.9806 -21.9806 -9.3179 -9.3179 -9.3090 -9.3090 -9.1741 -9.1741 -9.1367 -9.1367 -8.4571 -8.4571 -8.4478 -8.4478 -8.1144 -8.1144 -8.0892 -8.0892 -6.9968 -6.9968 -6.8974 -6.8974 -6.5831 -6.5831 -6.5157 -6.5157 -6.4693 -6.4693 -6.4059 -6.4059 -6.3111 -6.3111 -6.1067 -6.1067 -5.9421 -5.9421 -5.7938 -5.7938 -1.4102 -1.4102 -1.1762 -1.1762 -0.6777 -0.6777 -0.6288 -0.6288 0.3217 0.3217 0.4881 0.4881 0.6763 0.6763 0.9396 0.9396 0.9699 0.9699 1.1833 1.1833 1.2467 1.2467 1.4853 1.4853 1.6728 1.6728 2.0650 2.0650 2.1318 2.1318 2.5589 2.5589 2.5825 2.5825 2.5851 2.5851 2.9867 2.9867 3.3428 3.3428 3.3886 3.3886 3.6034 3.6034 4.0104 4.0104 4.0991 4.0991 4.2713 4.2713 4.3647 4.3647 4.5155 4.5155 4.7701 4.7701 4.9296 4.9296 5.0524 5.0524 5.1647 5.1647 5.3669 5.3669 7.3978 7.3978 7.6735 7.6735 8.0082 8.0082 8.1118 8.1118 8.7670 8.7670 8.9269 8.9269 9.0221 9.0221 9.0503 9.0503 9.3320 9.3320 9.3906 9.3906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4929 0.2209 ( 14375 PWs) bands (ev): -21.9808 -21.9808 -21.9806 -21.9806 -9.2973 -9.2973 -9.2946 -9.2946 -9.1873 -9.1873 -9.1661 -9.1661 -8.4564 -8.4564 -8.4512 -8.4512 -8.1089 -8.1089 -8.0971 -8.0971 -6.9495 -6.9495 -6.8928 -6.8928 -6.5785 -6.5785 -6.5341 -6.5341 -6.4708 -6.4708 -6.4433 -6.4433 -6.2204 -6.2204 -6.0416 -6.0416 -6.0218 -6.0218 -5.8722 -5.8722 -1.3635 -1.3635 -1.2487 -1.2487 -0.6470 -0.6470 -0.6192 -0.6192 0.3523 0.3523 0.4357 0.4357 0.7047 0.7047 0.8574 0.8574 0.9987 0.9987 1.0846 1.0846 1.3951 1.3951 1.5721 1.5721 1.7321 1.7321 1.9969 1.9969 2.3979 2.3979 2.5602 2.5602 2.5796 2.5796 2.6294 2.6294 2.8302 2.8302 3.0929 3.0929 3.3920 3.3920 3.5768 3.5768 4.0949 4.0949 4.1462 4.1462 4.2889 4.2889 4.3651 4.3651 4.5195 4.5195 4.7721 4.7721 4.8481 4.8481 4.9723 4.9723 5.0493 5.0493 5.1224 5.1224 7.6533 7.6533 7.9626 7.9626 7.9844 7.9844 8.0975 8.0975 8.7354 8.7354 8.9026 8.9026 8.9640 8.9640 8.9928 8.9928 9.4391 9.4391 9.5049 9.5052 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2254 0.0000 ( 14358 PWs) bands (ev): -21.9808 -21.9808 -21.9805 -21.9805 -9.5435 -9.5435 -9.4007 -9.4007 -8.8390 -8.8390 -8.7476 -8.7476 -8.4908 -8.4908 -8.4541 -8.4541 -8.3198 -8.3198 -8.2941 -8.2941 -7.1376 -7.1376 -6.9478 -6.9478 -6.5696 -6.5696 -6.5303 -6.5303 -6.3882 -6.3882 -6.3081 -6.3081 -6.2772 -6.2772 -6.0787 -6.0787 -6.0077 -6.0077 -5.7481 -5.7481 -1.3166 -1.3166 -1.0860 -1.0860 -0.6393 -0.6393 -0.5677 -0.5677 0.1268 0.1268 0.1344 0.1344 0.4553 0.4553 0.8195 0.8195 1.1020 1.1020 1.2382 1.2382 1.2787 1.2787 1.8144 1.8144 1.9611 1.9611 2.1828 2.1828 2.1974 2.1974 2.3499 2.3499 2.4103 2.4103 2.8269 2.8269 3.4048 3.4048 3.4722 3.4722 3.5358 3.5358 3.5651 3.5651 3.7548 3.7548 3.8398 3.8398 4.1246 4.1246 4.2030 4.2030 4.4112 4.4112 4.8083 4.8083 4.8643 4.8643 4.9978 4.9978 5.0956 5.0956 5.3506 5.3506 7.2307 7.2307 7.6443 7.6443 7.8940 7.8940 8.0919 8.0919 8.8064 8.8064 9.0026 9.0026 9.2675 9.2675 9.3037 9.3037 9.3439 9.3439 9.4999 9.4999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2254 0.2209 ( 14364 PWs) bands (ev): -21.9808 -21.9808 -21.9806 -21.9806 -9.5103 -9.5103 -9.4392 -9.4392 -8.8156 -8.8156 -8.7701 -8.7701 -8.4901 -8.4901 -8.4658 -8.4658 -8.3166 -8.3166 -8.2937 -8.2937 -7.0806 -7.0806 -6.9828 -6.9828 -6.5572 -6.5572 -6.5367 -6.5367 -6.3677 -6.3677 -6.3183 -6.3183 -6.2233 -6.2233 -6.0809 -6.0809 -6.0098 -6.0098 -5.8411 -5.8411 -1.2595 -1.2595 -1.1407 -1.1407 -0.6141 -0.6141 -0.5735 -0.5735 0.1216 0.1216 0.1263 0.1263 0.5330 0.5330 0.6952 0.6952 1.0434 1.0434 1.0928 1.0928 1.7193 1.7193 1.8732 1.8732 1.9258 1.9258 2.1304 2.1304 2.1839 2.1839 2.2283 2.2283 2.6390 2.6390 2.8973 2.8973 3.3155 3.3155 3.3772 3.3772 3.5211 3.5211 3.6103 3.6103 3.6507 3.6507 3.6932 3.6932 4.2474 4.2474 4.2867 4.2867 4.4752 4.4752 4.7019 4.7019 4.7896 4.7896 4.8558 4.8558 5.0011 5.0011 5.2193 5.2193 7.4207 7.4207 7.6670 7.6670 7.9755 7.9755 8.1885 8.1885 8.8448 8.8448 9.0762 9.0762 9.1679 9.1679 9.2438 9.2438 9.3500 9.3500 9.4464 9.4464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3592 0.2209 ( 14385 PWs) bands (ev): -21.9809 -21.9809 -21.9807 -21.9807 -9.5514 -9.5514 -9.4944 -9.4944 -8.8955 -8.8955 -8.8430 -8.8430 -8.5647 -8.5647 -8.5490 -8.5490 -7.8688 -7.8688 -7.8599 -7.8599 -7.0114 -7.0114 -6.9194 -6.9194 -6.6089 -6.6089 -6.5759 -6.5759 -6.5513 -6.5513 -6.4938 -6.4938 -6.3404 -6.3404 -6.2571 -6.2571 -5.9995 -5.9995 -5.8614 -5.8614 -1.4786 -1.4786 -1.2934 -1.2934 -0.7586 -0.7586 -0.6934 -0.6934 0.2752 0.2752 0.2866 0.2866 0.7306 0.7306 0.8122 0.8122 1.0498 1.0498 1.1098 1.1098 1.7110 1.7110 1.8818 1.8818 1.9868 1.9868 2.1033 2.1033 2.2820 2.2820 2.3010 2.3010 2.7518 2.7518 3.0166 3.0166 3.2257 3.2257 3.3620 3.3620 3.4891 3.4891 3.6266 3.6266 3.9037 3.9037 4.0190 4.0190 4.2791 4.2791 4.4018 4.4018 4.6671 4.6671 4.7029 4.7029 4.8465 4.8465 4.9065 4.9065 5.0301 5.0301 5.1040 5.1040 7.6382 7.6382 7.7665 7.7665 7.8309 7.8309 8.0447 8.0447 8.5267 8.5267 8.6770 8.6770 9.0996 9.0996 9.2142 9.2142 9.2855 9.2855 9.3384 9.3384 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.3333-0.1338 0.2209 ( 14385 PWs) bands (ev): -21.9809 -21.9809 -21.9807 -21.9807 -9.5514 -9.5514 -9.4944 -9.4944 -8.8955 -8.8955 -8.8430 -8.8430 -8.5647 -8.5647 -8.5490 -8.5490 -7.8688 -7.8688 -7.8599 -7.8599 -7.0114 -7.0114 -6.9194 -6.9194 -6.6089 -6.6089 -6.5759 -6.5759 -6.5513 -6.5513 -6.4938 -6.4938 -6.3404 -6.3404 -6.2571 -6.2571 -5.9995 -5.9995 -5.8614 -5.8614 -1.4786 -1.4786 -1.2934 -1.2934 -0.7586 -0.7586 -0.6934 -0.6934 0.2752 0.2752 0.2866 0.2866 0.7306 0.7306 0.8122 0.8122 1.0498 1.0498 1.1098 1.1098 1.7110 1.7110 1.8818 1.8818 1.9868 1.9868 2.1033 2.1033 2.2820 2.2820 2.3010 2.3010 2.7518 2.7518 3.0166 3.0166 3.2257 3.2257 3.3620 3.3620 3.4891 3.4891 3.6266 3.6266 3.9037 3.9037 4.0190 4.0190 4.2791 4.2791 4.4018 4.4018 4.6671 4.6671 4.7029 4.7029 4.8465 4.8465 4.9065 4.9065 5.0301 5.0301 5.1040 5.1040 7.6382 7.6382 7.7665 7.7665 7.8309 7.8309 8.0447 8.0447 8.5267 8.5267 8.6770 8.6770 9.0996 9.0996 9.2142 9.2142 9.2855 9.2855 9.3384 9.3384 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.3333-0.4929 0.2209 ( 14375 PWs) bands (ev): -21.9808 -21.9808 -21.9806 -21.9806 -9.2974 -9.2974 -9.2946 -9.2946 -9.1873 -9.1873 -9.1661 -9.1661 -8.4564 -8.4564 -8.4512 -8.4512 -8.1090 -8.1090 -8.0970 -8.0970 -6.9495 -6.9495 -6.8928 -6.8928 -6.5785 -6.5785 -6.5341 -6.5341 -6.4708 -6.4708 -6.4433 -6.4433 -6.2204 -6.2204 -6.0416 -6.0416 -6.0218 -6.0218 -5.8722 -5.8722 -1.3635 -1.3635 -1.2487 -1.2487 -0.6469 -0.6469 -0.6193 -0.6193 0.3524 0.3524 0.4356 0.4356 0.7048 0.7048 0.8574 0.8574 0.9986 0.9986 1.0847 1.0847 1.3951 1.3951 1.5721 1.5721 1.7322 1.7322 1.9968 1.9968 2.3979 2.3979 2.5601 2.5601 2.5796 2.5796 2.6294 2.6294 2.8303 2.8303 3.0929 3.0929 3.3920 3.3920 3.5769 3.5769 4.0949 4.0949 4.1463 4.1463 4.2890 4.2890 4.3651 4.3651 4.5194 4.5194 4.7721 4.7721 4.8481 4.8481 4.9722 4.9722 5.0493 5.0493 5.1224 5.1224 7.6533 7.6533 7.9626 7.9626 7.9845 7.9845 8.0974 8.0974 8.7355 8.7355 8.9026 8.9026 8.9639 8.9639 8.9927 8.9927 9.4391 9.4391 9.5049 9.5049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2254 0.2209 ( 14364 PWs) bands (ev): -21.9808 -21.9808 -21.9806 -21.9806 -9.5103 -9.5103 -9.4392 -9.4392 -8.8156 -8.8156 -8.7701 -8.7701 -8.4901 -8.4901 -8.4658 -8.4658 -8.3166 -8.3166 -8.2937 -8.2937 -7.0806 -7.0806 -6.9828 -6.9828 -6.5572 -6.5572 -6.5367 -6.5367 -6.3677 -6.3677 -6.3183 -6.3183 -6.2233 -6.2233 -6.0809 -6.0809 -6.0098 -6.0098 -5.8411 -5.8411 -1.2595 -1.2595 -1.1407 -1.1407 -0.6141 -0.6141 -0.5735 -0.5735 0.1216 0.1216 0.1263 0.1263 0.5330 0.5330 0.6952 0.6952 1.0434 1.0434 1.0928 1.0928 1.7193 1.7193 1.8732 1.8732 1.9258 1.9258 2.1304 2.1304 2.1839 2.1839 2.2283 2.2283 2.6390 2.6390 2.8973 2.8973 3.3155 3.3155 3.3772 3.3772 3.5211 3.5211 3.6103 3.6103 3.6507 3.6507 3.6932 3.6932 4.2474 4.2474 4.2867 4.2867 4.4752 4.4752 4.7019 4.7019 4.7896 4.7896 4.8558 4.8558 5.0011 5.0011 5.2193 5.2193 7.4207 7.4207 7.6670 7.6670 7.9755 7.9755 8.1885 8.1885 8.8448 8.8448 9.0762 9.0762 9.1679 9.1679 9.2438 9.2438 9.3500 9.3500 9.4464 9.4464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.5755 ev ! total energy = -401.47119490 Ry Harris-Foulkes estimate = -401.47119491 Ry estimated scf accuracy < 8.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -21.23416207 Ry hartree contribution = 54.47191412 Ry xc contribution = -129.63206864 Ry ewald contribution = -305.07687831 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file BaxBSe3x2.save init_run : 3.90s CPU 4.06s WALL ( 1 calls) electrons : 107.69s CPU 109.62s WALL ( 1 calls) Called by init_run: wfcinit : 2.85s CPU 2.90s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 94.16s CPU 95.12s WALL ( 11 calls) sum_band : 12.33s CPU 12.85s WALL ( 11 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.11s CPU 0.11s WALL ( 11 calls) newd : 0.98s CPU 1.43s WALL ( 11 calls) mix_rho : 0.08s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.18s WALL ( 322 calls) cegterg : 92.43s CPU 93.24s WALL ( 154 calls) Called by sum_band: sum_band:bec : 0.73s CPU 0.72s WALL ( 154 calls) addusdens : 0.67s CPU 1.08s WALL ( 11 calls) Called by *egterg: h_psi : 57.48s CPU 58.26s WALL ( 847 calls) s_psi : 3.25s CPU 3.26s WALL ( 847 calls) g_psi : 0.10s CPU 0.09s WALL ( 679 calls) cdiaghg : 23.94s CPU 23.93s WALL ( 819 calls) cegterg:over : 3.88s CPU 3.86s WALL ( 679 calls) cegterg:upda : 2.99s CPU 3.07s WALL ( 679 calls) cegterg:last : 1.03s CPU 1.00s WALL ( 154 calls) cdiaghg:chol : 1.13s CPU 1.13s WALL ( 819 calls) cdiaghg:inve : 0.89s CPU 0.85s WALL ( 819 calls) cdiaghg:para : 1.78s CPU 1.72s WALL ( 1638 calls) Called by h_psi: h_psi:vloc : 49.91s CPU 50.52s WALL ( 847 calls) h_psi:vnl : 7.43s CPU 7.61s WALL ( 847 calls) add_vuspsi : 3.56s CPU 3.65s WALL ( 847 calls) General routines calbec : 5.21s CPU 5.33s WALL ( 1001 calls) fft : 0.39s CPU 0.38s WALL ( 335 calls) ffts : 0.03s CPU 0.05s WALL ( 88 calls) fftw : 56.10s CPU 56.81s WALL ( 250576 calls) interpolate : 0.12s CPU 0.13s WALL ( 88 calls) Parallel routines fft_scatter : 30.40s CPU 31.21s WALL ( 250999 calls) PWSCF : 1m57.82s CPU 2m 2.18s WALL This run was terminated on: 20:38:24 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=