Program PWSCF v.5.1.1 starts on 23Jul2015 at 16: 5:31 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 81 67 19 1889 1423 223 Max 82 68 20 1892 1434 224 Sum 2593 2161 621 60475 45703 7149 bravais-lattice index = 14 lattice parameter (alat) = 13.0032 a.u. unit-cell volume = 1334.6399 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 193.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.003205 celldm(2)= 1.000000 celldm(3)= 0.607034 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.607034 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.647355 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ba read from file: /home/autes/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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Ba 10.00 137.32700 Ba( 1.00) 8 Sym. Ops. (no inversion) found ( 4 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 5) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 6) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E C2 2S4 -2S4 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 0.00 1.41 -1.41 0.00 0.00 G_7 2.00 -2.00 0.00 -1.41 1.41 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C2' -2C2' 3 -3 4 -4 2s_d -2s_d 5 -5 6 -6 2S4 7 8 -E -1 -2S4 -7 -8 Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2353364), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.4706727), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.7060091), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.2353364), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.4706727), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.7060091), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.2353364), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.4706727), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.7060091), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.2353364), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.4706727), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.7060091), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.2353364), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.4706727), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.7060091), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.2353364), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.4706727), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.7060091), wk = 0.0178571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.1428571), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.2857143), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.4285714), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0178571 Dense grid: 60475 G-vectors FFT dimensions: ( 60, 60, 36) Smooth grid: 45703 G-vectors FFT dimensions: ( 54, 54, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 366, 68) NL pseudopotentials 0.77 Mb ( 183, 274) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1891) G-vector shells 0.01 Mb ( 916) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.52 Mb ( 366, 272) Each subspace H/S matrix 1.13 Mb ( 272, 272) Each matrix 0.57 Mb ( 274, 2, 68) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 55.96573, renormalised to 56.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 62.2 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.86E-04, avg # of iterations = 3.4 total cpu time spent up to now is 19.6 secs total energy = -251.80304397 Ry Harris-Foulkes estimate = -251.86910912 Ry estimated scf accuracy < 0.22045585 Ry iteration # 2 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.94E-04, avg # of iterations = 2.0 total cpu time spent up to now is 25.1 secs total energy = -251.81260059 Ry Harris-Foulkes estimate = -251.82161674 Ry estimated scf accuracy < 0.05027464 Ry iteration # 3 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.98E-05, avg # of iterations = 4.2 total cpu time spent up to now is 31.6 secs total energy = -251.81470410 Ry Harris-Foulkes estimate = -251.81619266 Ry estimated scf accuracy < 0.01251131 Ry iteration # 4 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-05, avg # of iterations = 3.9 total cpu time spent up to now is 38.1 secs total energy = -251.81586774 Ry Harris-Foulkes estimate = -251.81581364 Ry estimated scf accuracy < 0.00053849 Ry iteration # 5 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.62E-07, avg # of iterations = 6.2 total cpu time spent up to now is 47.2 secs total energy = -251.81596786 Ry Harris-Foulkes estimate = -251.81596606 Ry estimated scf accuracy < 0.00012512 Ry iteration # 6 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 2.0 total cpu time spent up to now is 53.3 secs total energy = -251.81598941 Ry Harris-Foulkes estimate = -251.81598885 Ry estimated scf accuracy < 0.00001225 Ry iteration # 7 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.19E-08, avg # of iterations = 2.0 total cpu time spent up to now is 59.4 secs total energy = -251.81599190 Ry Harris-Foulkes estimate = -251.81599142 Ry estimated scf accuracy < 0.00000250 Ry iteration # 8 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.46E-09, avg # of iterations = 3.0 total cpu time spent up to now is 66.4 secs total energy = -251.81599243 Ry Harris-Foulkes estimate = -251.81599238 Ry estimated scf accuracy < 0.00000015 Ry iteration # 9 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.75E-10, avg # of iterations = 2.4 total cpu time spent up to now is 72.8 secs total energy = -251.81599248 Ry Harris-Foulkes estimate = -251.81599246 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 40.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.72E-11, avg # of iterations = 2.1 total cpu time spent up to now is 79.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5679 PWs) bands (ev): -19.7909 -19.7909 -19.7755 -19.7755 -8.5978 -8.5978 -8.3353 -8.3353 -6.9069 -6.9069 -6.4122 -6.4122 -6.2256 -6.2256 -5.3179 -5.3179 -4.5256 -4.5256 -4.3009 -4.3009 -3.9904 -3.9904 -3.7723 -3.7723 -2.6278 -2.6278 -2.5884 -2.5884 1.6835 1.6835 1.7346 1.7346 2.9571 2.9571 3.0982 3.0982 3.5090 3.5090 3.5469 3.5469 3.5864 3.5864 4.9397 4.9397 5.5139 5.5139 5.6813 5.6813 5.6834 5.6834 5.8012 5.8012 7.1141 7.1141 7.1552 7.1552 8.5730 8.5730 8.6226 8.6226 9.9409 9.9409 9.9898 9.9898 10.1734 10.1734 10.9754 10.9754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2353 ( 5676 PWs) bands (ev): -19.7839 -19.7839 -19.7691 -19.7691 -8.5862 -8.5862 -8.3047 -8.3047 -6.8535 -6.8535 -6.4199 -6.4199 -6.1451 -6.1451 -5.3799 -5.3799 -4.5020 -4.5020 -4.4088 -4.4088 -4.1105 -4.1105 -3.8714 -3.8714 -2.6672 -2.6672 -2.5373 -2.5373 1.6305 1.6305 1.6677 1.6677 2.5468 2.5468 3.0345 3.0345 3.4581 3.4581 3.4929 3.4929 3.8143 3.8143 5.2854 5.2854 5.4798 5.4798 5.6102 5.6102 5.6379 5.6379 5.8603 5.8603 6.9675 6.9675 7.0047 7.0047 8.5494 8.5494 8.8715 8.8715 10.1125 10.1125 10.1499 10.1499 10.3709 10.3709 11.1444 11.1445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4707 ( 5676 PWs) bands (ev): -19.7680 -19.7680 -19.7546 -19.7546 -8.5628 -8.5628 -8.2337 -8.2337 -6.7271 -6.7271 -6.4384 -6.4384 -5.9310 -5.9310 -5.4996 -5.4996 -4.6012 -4.6012 -4.4547 -4.4547 -4.3823 -4.3823 -4.1283 -4.1283 -2.7454 -2.7454 -2.5140 -2.5140 1.5142 1.5142 1.5353 1.5353 2.0661 2.0661 2.8863 2.8863 3.3470 3.3470 3.3699 3.3699 4.3217 4.3217 5.2140 5.2140 5.4626 5.4626 5.5249 5.5249 5.5738 5.5738 6.0052 6.0052 6.7187 6.7187 6.7502 6.7502 8.8623 8.8623 9.4249 9.4249 10.4656 10.4656 10.4835 10.4835 11.2095 11.2095 11.4727 11.4727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7060 ( 5744 PWs) bands (ev): -19.7552 -19.7552 -19.7430 -19.7430 -8.5472 -8.5472 -8.1743 -8.1743 -6.6237 -6.6237 -6.4529 -6.4529 -5.6980 -5.6980 -5.5572 -5.5572 -4.7178 -4.7178 -4.6369 -4.6369 -4.4587 -4.4587 -4.3472 -4.3472 -2.8160 -2.8160 -2.5509 -2.5509 1.4143 1.4143 1.4555 1.4555 1.8383 1.8383 2.8595 2.8595 3.2470 3.2470 3.2788 3.2788 4.7262 4.7262 4.9201 4.9201 5.3622 5.3622 5.4404 5.4404 5.4863 5.4863 6.1339 6.1339 6.5722 6.5722 6.5954 6.5954 9.5526 9.5526 9.8043 9.8043 10.7996 10.7996 10.8083 10.8083 11.1933 11.1933 11.2838 11.2838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 5686 PWs) bands (ev): -19.7885 -19.7885 -19.7776 -19.7776 -8.5959 -8.5955 -8.4230 -8.4199 -6.8081 -6.7617 -6.4414 -6.4228 -6.0916 -6.0383 -5.4511 -5.3327 -4.5166 -4.5161 -4.3074 -4.2869 -4.1266 -4.0261 -3.9397 -3.9360 -2.5564 -2.5506 -2.5403 -2.5371 1.7670 1.7691 1.8020 1.8081 2.7813 2.7963 2.8192 2.8408 3.4849 3.5051 3.6450 3.6708 4.0440 4.0532 4.9323 4.9391 5.1694 5.1866 5.5624 5.5686 5.6692 5.6795 5.8817 5.8873 6.9082 6.9130 7.0568 7.0593 8.9233 8.9312 8.9364 8.9456 9.5255 9.5342 9.6372 9.6543 10.4718 10.4743 10.8697 10.8955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2353 ( 5689 PWs) bands (ev): -19.7816 -19.7816 -19.7711 -19.7711 -8.5760 -8.5755 -8.3876 -8.3853 -6.7794 -6.7242 -6.4403 -6.4278 -6.0410 -5.9930 -5.5041 -5.3652 -4.5224 -4.4943 -4.4137 -4.3956 -4.2276 -4.1279 -3.9679 -3.9611 -2.6277 -2.6081 -2.5365 -2.5106 1.6819 1.7034 1.7440 1.7746 2.5195 2.5281 2.7613 2.7749 3.4096 3.4427 3.5611 3.5899 4.1472 4.1524 5.1940 5.1994 5.2693 5.2822 5.5367 5.5465 5.5995 5.6346 5.7737 5.7898 6.8607 6.8708 6.9672 6.9796 8.9000 8.9048 9.1304 9.1322 9.7940 9.8027 9.9189 9.9338 10.6080 10.6146 11.1191 11.1309 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.4707 ( 5710 PWs) bands (ev): -19.7660 -19.7660 -19.7565 -19.7565 -8.5334 -8.5310 -8.3050 -8.3045 -6.7214 -6.6455 -6.4678 -6.4418 -5.8965 -5.8702 -5.5917 -5.4061 -4.6235 -4.6117 -4.4784 -4.4578 -4.3934 -4.3087 -4.1489 -4.1167 -2.7506 -2.7296 -2.5664 -2.5480 1.5237 1.5305 1.6408 1.6675 2.1366 2.1521 2.6574 2.6715 3.2949 3.3234 3.4284 3.4596 4.4124 4.4216 5.1789 5.2263 5.3738 5.4193 5.4543 5.4777 5.5069 5.5164 5.7180 5.7473 6.7077 6.7250 6.8500 6.8709 9.2077 9.2155 9.4696 9.4738 10.2348 10.2466 10.3185 10.3281 11.3043 11.3117 11.4391 11.4738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.7060 ( 5709 PWs) bands (ev): -19.7534 -19.7534 -19.7447 -19.7447 -8.5012 -8.4971 -8.2363 -8.2353 -6.6809 -6.5964 -6.5037 -6.4685 -5.7686 -5.7010 -5.6171 -5.4169 -4.7051 -4.6874 -4.5745 -4.5140 -4.4414 -4.3974 -4.3599 -4.3319 -2.8468 -2.8373 -2.6218 -2.6138 1.4178 1.4227 1.5452 1.5721 1.9307 1.9387 2.6563 2.6829 3.1888 3.1979 3.3378 3.3503 4.6557 4.6886 5.0480 5.0714 5.2198 5.2578 5.3525 5.4068 5.5263 5.5503 5.6942 5.7139 6.5964 6.6189 6.7906 6.8169 9.6744 9.6813 9.7720 9.7835 10.2991 10.3089 10.4514 10.4613 11.3882 11.4106 11.7702 11.7917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 5714 PWs) bands (ev): -19.7830 -19.7830 -19.7830 -19.7830 -8.5477 -8.5477 -8.5456 -8.5456 -6.5972 -6.5972 -6.5394 -6.5394 -5.7481 -5.7481 -5.6168 -5.6168 -4.3863 -4.3863 -4.3854 -4.3854 -4.1777 -4.1777 -4.0912 -4.0912 -2.4973 -2.4973 -2.4897 -2.4897 1.9334 1.9334 1.9356 1.9356 2.5283 2.5283 2.5405 2.5405 3.6569 3.6569 3.6846 3.6846 4.8375 4.8375 4.8399 4.8399 4.9631 4.9631 4.9812 4.9812 5.7647 5.7647 5.7773 5.7773 6.9175 6.9175 6.9215 6.9215 9.2417 9.2417 9.2423 9.2423 9.4007 9.4007 9.4025 9.4025 10.6785 10.6785 10.6894 10.6894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2353 ( 5694 PWs) bands (ev): -19.7763 -19.7763 -19.7763 -19.7763 -8.5156 -8.5156 -8.5119 -8.5119 -6.6188 -6.6188 -6.4939 -6.4939 -5.8216 -5.8216 -5.5506 -5.5506 -4.4860 -4.4860 -4.4256 -4.4256 -4.2419 -4.2419 -4.0552 -4.0552 -2.5704 -2.5704 -2.5163 -2.5163 1.8500 1.8500 1.8590 1.8590 2.4350 2.4350 2.4677 2.4677 3.5364 3.5364 3.5699 3.5699 4.7734 4.7734 4.7828 4.7828 5.2404 5.2404 5.2781 5.2781 5.6140 5.6140 5.6385 5.6385 6.9021 6.9021 6.9119 6.9119 9.3678 9.3678 9.3842 9.3842 9.6643 9.6643 9.6805 9.6805 10.7541 10.7541 10.7726 10.7726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.4707 ( 5698 PWs) bands (ev): -19.7612 -19.7612 -19.7612 -19.7612 -8.4402 -8.4402 -8.4350 -8.4350 -6.6371 -6.6371 -6.4771 -6.4771 -5.8539 -5.8539 -5.4788 -5.4788 -4.6429 -4.6429 -4.4862 -4.4862 -4.3002 -4.3002 -4.1422 -4.1422 -2.6975 -2.6975 -2.6395 -2.6395 1.6617 1.6617 1.6730 1.6730 2.3013 2.3013 2.3516 2.3516 3.3808 3.3808 3.4141 3.4141 4.7533 4.7533 4.7687 4.7687 5.3799 5.3799 5.3974 5.3974 5.5332 5.5332 5.5719 5.5719 6.8055 6.8055 6.8245 6.8245 9.6125 9.6125 9.6292 9.6292 10.0568 10.0568 10.0690 10.0690 11.3515 11.3515 11.3901 11.3901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.7060 ( 5694 PWs) bands (ev): -19.7490 -19.7490 -19.7490 -19.7490 -8.3768 -8.3768 -8.3719 -8.3719 -6.6375 -6.6375 -6.5416 -6.5416 -5.7586 -5.7586 -5.4884 -5.4884 -4.6497 -4.6497 -4.4965 -4.4965 -4.3880 -4.3880 -4.3089 -4.3089 -2.7895 -2.7895 -2.7656 -2.7656 1.5291 1.5291 1.5395 1.5395 2.2240 2.2240 2.2612 2.2612 3.3139 3.3139 3.3324 3.3324 4.7366 4.7366 4.7461 4.7461 5.3177 5.3177 5.3677 5.3677 5.5353 5.5353 5.5828 5.5828 6.6856 6.6856 6.7150 6.7150 9.8547 9.8547 9.8726 9.8726 10.0191 10.0191 10.0369 10.0369 11.8968 11.8969 11.9512 11.9512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 5673 PWs) bands (ev): -19.7868 -19.7868 -19.7791 -19.7791 -8.6044 -8.6043 -8.4895 -8.4860 -6.7004 -6.6324 -6.3930 -6.3756 -5.9901 -5.9747 -5.5224 -5.3728 -4.5211 -4.5204 -4.3123 -4.2851 -4.1965 -4.1411 -4.1064 -4.0586 -2.4821 -2.4816 -2.4710 -2.4663 1.5770 1.5883 1.9282 1.9297 2.5579 2.5658 3.1271 3.1318 3.3481 3.3543 3.6919 3.6937 4.3783 4.3821 4.9286 4.9288 5.0493 5.0650 5.5173 5.5343 5.8133 5.8330 5.8337 5.8464 6.6078 6.6133 6.8568 6.8583 8.8080 8.8128 9.1679 9.1696 9.5326 9.5516 9.6844 9.6851 10.5132 10.5250 10.8974 10.9319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2353 ( 5697 PWs) bands (ev): -19.7800 -19.7800 -19.7726 -19.7726 -8.5768 -8.5759 -8.4497 -8.4467 -6.6957 -6.6214 -6.4136 -6.4005 -5.9520 -5.9278 -5.5615 -5.3963 -4.5131 -4.5082 -4.4124 -4.4003 -4.2902 -4.1927 -4.0728 -4.0428 -2.5775 -2.5570 -2.5053 -2.4842 1.5539 1.5715 1.8589 1.8619 2.4333 2.4402 2.9081 2.9143 3.3337 3.3387 3.5896 3.5922 4.4239 4.4268 5.1570 5.1712 5.2306 5.2322 5.4195 5.4358 5.6644 5.6818 5.6926 5.7088 6.6396 6.6474 6.8678 6.8683 8.8772 8.8834 9.3650 9.3674 9.7573 9.7701 9.9402 9.9403 10.6767 10.6841 11.0891 11.1118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.4707 ( 5702 PWs) bands (ev): -19.7645 -19.7645 -19.7578 -19.7578 -8.5147 -8.5116 -8.3559 -8.3541 -6.6980 -6.6191 -6.4643 -6.4590 -5.8732 -5.8129 -5.6091 -5.4224 -4.5980 -4.5716 -4.4573 -4.4484 -4.4137 -4.3078 -4.1651 -4.1292 -2.7442 -2.7259 -2.5927 -2.5846 1.4671 1.4967 1.6925 1.7007 2.1948 2.2028 2.6470 2.6491 3.3188 3.3222 3.4453 3.4486 4.5133 4.5185 5.2079 5.2169 5.2391 5.2608 5.4017 5.4102 5.4692 5.5029 5.6109 5.6202 6.6640 6.6741 6.8312 6.8340 9.2022 9.2072 9.6276 9.6357 10.0669 10.0683 10.4235 10.4247 11.2928 11.3056 11.4848 11.4950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.7060 ( 5717 PWs) bands (ev): -19.7520 -19.7520 -19.7459 -19.7459 -8.4652 -8.4601 -8.2755 -8.2749 -6.7131 -6.6408 -6.5233 -6.4992 -5.8053 -5.6933 -5.6130 -5.4365 -4.6020 -4.5735 -4.5452 -4.4474 -4.4210 -4.4180 -4.3495 -4.2740 -2.8672 -2.8603 -2.6813 -2.6698 1.3752 1.4127 1.5558 1.5633 2.0342 2.0441 2.5559 2.5672 3.3092 3.3116 3.3452 3.3501 4.6024 4.6301 5.0516 5.0579 5.1479 5.1775 5.3379 5.3470 5.3898 5.3990 5.6280 5.6389 6.6481 6.6605 6.8042 6.8116 9.5364 9.5366 9.8567 9.8618 10.0815 10.0833 10.5536 10.5546 11.5890 11.5990 11.8465 11.8639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 5690 PWs) bands (ev): -19.7829 -19.7829 -19.7829 -19.7829 -8.5833 -8.5833 -8.5782 -8.5782 -6.4974 -6.4974 -6.4234 -6.4234 -5.7506 -5.7506 -5.6254 -5.6254 -4.4275 -4.4275 -4.4079 -4.4079 -4.2702 -4.2702 -4.1896 -4.1896 -2.4159 -2.4159 -2.4086 -2.4086 1.6645 1.6645 1.6732 1.6732 2.8343 2.8343 2.8509 2.8509 3.5695 3.5695 3.5939 3.5939 4.9312 4.9312 4.9438 4.9438 5.0622 5.0622 5.0660 5.0660 5.8286 5.8286 5.8378 5.8378 6.5730 6.5730 6.5845 6.5845 9.0074 9.0074 9.0227 9.0227 9.5458 9.5458 9.5651 9.5651 10.8608 10.8608 10.8872 10.8872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2353 ( 5692 PWs) bands (ev): -19.7762 -19.7762 -19.7762 -19.7762 -8.5448 -8.5448 -8.5382 -8.5382 -6.5420 -6.5420 -6.4218 -6.4218 -5.7985 -5.7985 -5.5731 -5.5731 -4.4815 -4.4815 -4.4470 -4.4470 -4.2912 -4.2912 -4.1508 -4.1508 -2.5120 -2.5120 -2.4777 -2.4777 1.6405 1.6405 1.6545 1.6545 2.6973 2.6973 2.7186 2.7186 3.4752 3.4752 3.4995 3.4995 4.9429 4.9429 4.9523 4.9523 5.2103 5.2103 5.2344 5.2344 5.6151 5.6151 5.6261 5.6261 6.6371 6.6371 6.6468 6.6468 9.1462 9.1462 9.1586 9.1586 9.8483 9.8483 9.8644 9.8644 10.9921 10.9921 11.0239 11.0239 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.4707 ( 5722 PWs) bands (ev): -19.7611 -19.7611 -19.7611 -19.7611 -8.4543 -8.4543 -8.4442 -8.4442 -6.6238 -6.6238 -6.4843 -6.4843 -5.8034 -5.8034 -5.5275 -5.5275 -4.5567 -4.5567 -4.4776 -4.4776 -4.3081 -4.3081 -4.1772 -4.1772 -2.6985 -2.6985 -2.6529 -2.6529 1.5426 1.5426 1.5644 1.5644 2.4630 2.4630 2.4892 2.4892 3.3930 3.3930 3.4113 3.4113 4.7848 4.7848 4.7992 4.7992 5.2578 5.2578 5.2878 5.2878 5.5538 5.5538 5.5830 5.5830 6.6830 6.6830 6.7026 6.7026 9.4113 9.4113 9.4177 9.4177 10.2719 10.2719 10.2808 10.2808 11.4300 11.4301 11.4575 11.4575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.7060 ( 5720 PWs) bands (ev): -19.7489 -19.7489 -19.7489 -19.7489 -8.3775 -8.3775 -8.3637 -8.3637 -6.6879 -6.6879 -6.5698 -6.5698 -5.7479 -5.7479 -5.5363 -5.5363 -4.5239 -4.5239 -4.4656 -4.4656 -4.3747 -4.3747 -4.2594 -4.2594 -2.8336 -2.8336 -2.7916 -2.7916 1.4290 1.4290 1.4556 1.4556 2.3237 2.3237 2.3416 2.3416 3.3928 3.3928 3.4086 3.4086 4.6527 4.6527 4.6652 4.6652 5.1036 5.1036 5.1406 5.1406 5.6730 5.6730 5.7014 5.7014 6.6507 6.6507 6.6731 6.6731 9.6292 9.6292 9.6316 9.6316 10.2703 10.2703 10.2765 10.2765 11.8309 11.8309 11.8629 11.8629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 5708 PWs) bands (ev): -19.7828 -19.7828 -19.7828 -19.7828 -8.6129 -8.6129 -8.6129 -8.6129 -6.3472 -6.3472 -6.3472 -6.3472 -5.6938 -5.6938 -5.6938 -5.6938 -4.4939 -4.4939 -4.4939 -4.4939 -4.2811 -4.2811 -4.2811 -4.2811 -2.3363 -2.3363 -2.3363 -2.3363 1.4808 1.4808 1.4808 1.4808 3.2428 3.2428 3.2428 3.2428 3.3294 3.3294 3.3294 3.3294 4.9131 4.9131 4.9131 4.9131 5.3591 5.3591 5.3591 5.3591 5.8378 5.8378 5.8378 5.8378 6.2562 6.2562 6.2562 6.2562 8.9451 8.9451 8.9451 8.9451 9.4144 9.4144 9.4144 9.4144 11.1448 11.1448 11.1448 11.1448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2353 ( 5716 PWs) bands (ev): -19.7761 -19.7761 -19.7761 -19.7761 -8.5680 -8.5680 -8.5680 -8.5680 -6.4109 -6.4109 -6.4109 -6.4109 -5.6808 -5.6808 -5.6808 -5.6808 -4.4840 -4.4840 -4.4840 -4.4840 -4.2817 -4.2817 -4.2817 -4.2817 -2.4481 -2.4481 -2.4481 -2.4481 1.4894 1.4894 1.4894 1.4894 3.0302 3.0302 3.0302 3.0302 3.3059 3.3059 3.3059 3.3059 5.1570 5.1570 5.1570 5.1570 5.1907 5.1907 5.1907 5.1907 5.6077 5.6077 5.6077 5.6077 6.3604 6.3604 6.3604 6.3604 9.0444 9.0444 9.0444 9.0444 9.8381 9.8381 9.8381 9.8381 11.2881 11.2881 11.2882 11.2882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.4707 ( 5740 PWs) bands (ev): -19.7610 -19.7610 -19.7610 -19.7610 -8.4607 -8.4607 -8.4607 -8.4607 -6.5544 -6.5544 -6.5544 -6.5544 -5.6602 -5.6602 -5.6602 -5.6602 -4.4681 -4.4681 -4.4681 -4.4681 -4.2658 -4.2658 -4.2658 -4.2658 -2.6832 -2.6832 -2.6832 -2.6832 1.4436 1.4436 1.4436 1.4436 2.6890 2.6890 2.6890 2.6890 3.3212 3.3212 3.3212 3.3212 4.8337 4.8337 4.8337 4.8337 5.2247 5.2247 5.2247 5.2247 5.5361 5.5361 5.5361 5.5361 6.5590 6.5590 6.5590 6.5590 9.3006 9.3006 9.3006 9.3006 10.3684 10.3684 10.3684 10.3684 11.5172 11.5172 11.5172 11.5172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.7060 ( 5744 PWs) bands (ev): -19.7488 -19.7488 -19.7488 -19.7488 -8.3669 -8.3669 -8.3669 -8.3669 -6.6704 -6.6704 -6.6704 -6.6704 -5.6529 -5.6529 -5.6529 -5.6529 -4.4630 -4.4630 -4.4630 -4.4630 -4.2379 -4.2379 -4.2379 -4.2379 -2.8540 -2.8540 -2.8540 -2.8540 1.3434 1.3434 1.3434 1.3434 2.4773 2.4773 2.4773 2.4773 3.4231 3.4231 3.4231 3.4231 4.5782 4.5782 4.5782 4.5782 4.9669 4.9669 4.9669 4.9669 5.7391 5.7391 5.7391 5.7391 6.6660 6.6660 6.6660 6.6660 9.4733 9.4733 9.4733 9.4733 10.3731 10.3731 10.3731 10.3731 11.7830 11.7830 11.7830 11.7830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.0039 ev ! total energy = -251.81599250 Ry Harris-Foulkes estimate = -251.81599249 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1.65083437 Ry hartree contribution = 26.57975392 Ry xc contribution = -71.41440634 Ry ewald contribution = -205.33050571 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file BaS3.save init_run : 2.60s CPU 2.93s WALL ( 1 calls) electrons : 72.20s CPU 74.44s WALL ( 1 calls) Called by init_run: wfcinit : 1.74s CPU 1.88s WALL ( 1 calls) potinit : 0.04s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 60.19s CPU 61.83s WALL ( 11 calls) sum_band : 9.27s CPU 9.40s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.10s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.07s CPU 0.09s WALL ( 11 calls) newd : 2.80s CPU 2.80s WALL ( 11 calls) mix_rho : 0.05s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.20s WALL ( 552 calls) cegterg : 56.13s CPU 57.74s WALL ( 264 calls) Called by sum_band: sum_band:bec : 1.20s CPU 1.32s WALL ( 264 calls) addusdens : 0.90s CPU 0.90s WALL ( 11 calls) Called by *egterg: h_psi : 34.60s CPU 35.39s WALL ( 1168 calls) s_psi : 5.81s CPU 5.82s WALL ( 1168 calls) g_psi : 0.07s CPU 0.07s WALL ( 880 calls) cdiaghg : 11.43s CPU 11.16s WALL ( 1120 calls) cegterg:over : 2.29s CPU 2.14s WALL ( 880 calls) cegterg:upda : 0.82s CPU 1.13s WALL ( 880 calls) cegterg:last : 0.45s CPU 0.56s WALL ( 264 calls) Called by h_psi: h_psi:vloc : 27.39s CPU 27.95s WALL ( 1168 calls) h_psi:vnl : 7.19s CPU 7.39s WALL ( 1168 calls) add_vuspsi : 3.85s CPU 4.14s WALL ( 1168 calls) General routines calbec : 4.59s CPU 4.41s WALL ( 1432 calls) fft : 0.21s CPU 0.24s WALL ( 335 calls) ffts : 0.03s CPU 0.03s WALL ( 88 calls) fftw : 32.11s CPU 31.94s WALL ( 222544 calls) interpolate : 0.08s CPU 0.08s WALL ( 88 calls) Parallel routines fft_scatter : 26.95s CPU 21.99s WALL ( 222967 calls) PWSCF : 1m18.59s CPU 1m24.61s WALL This run was terminated on: 16: 6:55 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=