Program PWSCF v.5.1.1 starts on 12Dec2015 at 16:59: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 58 34 9 2826 1240 183 Max 59 35 10 2831 1256 190 Sum 2803 1639 451 135763 59965 8903 bravais-lattice index = 14 lattice parameter (alat) = 11.2004 a.u. unit-cell volume = 1376.9726 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 102.00 number of Kohn-Sham states= 122 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 11.200406 celldm(2)= 1.000000 celldm(3)= 1.131601 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.131601 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.883704 ) PseudoPot. # 1 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 PseudoPot. # 2 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 Zn read from file: /home/autes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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) O 6.00 15.99940 O( 1.00) Zn 12.00 65.40900 Zn( 1.00) 6 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3772004 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3772004 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3772004 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3772004 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 -E -1 -2C3 -3 -4 Cartesian axes number of k points= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2209259), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4418518), wk = 0.0100000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2309401 0.2209259), wk = 0.0600000 k( 6) = ( 0.0000000 0.2309401 -0.4418518), wk = 0.0600000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4618802 0.2209259), wk = 0.0600000 k( 9) = ( 0.0000000 0.4618802 -0.4418518), wk = 0.0600000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.3464102 0.2209259), wk = 0.1200000 k( 12) = ( 0.2000000 0.3464102 -0.4418518), wk = 0.0600000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.5773503 0.2209259), wk = 0.1200000 k( 15) = ( 0.2000000 0.5773503 -0.4418518), wk = 0.0600000 k( 16) = ( 0.0000000 0.2309401 -0.2209259), wk = 0.0600000 k( 17) = ( 0.0000000 0.4618802 -0.2209259), wk = 0.0600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0600000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0600000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0600000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0600000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.1200000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0600000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.1200000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0600000 k( 16) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0600000 k( 17) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0600000 Dense grid: 135763 G-vectors FFT dimensions: ( 72, 72, 75) Smooth grid: 59965 G-vectors FFT dimensions: ( 50, 50, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.62 Mb ( 332, 122) NL pseudopotentials 0.74 Mb ( 166, 291) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2830) G-vector shells 0.01 Mb ( 1342) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.47 Mb ( 332, 488) Each subspace H/S matrix 3.63 Mb ( 488, 488) Each matrix 1.08 Mb ( 291, 2, 122) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 101.93862, renormalised to 102.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 69.3 secs per-process dynamical memory: 68.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 total cpu time spent up to now is 108.8 secs total energy = -827.72839282 Ry Harris-Foulkes estimate = -829.16654725 Ry estimated scf accuracy < 3.33557057 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.27E-03, avg # of iterations = 3.1 total cpu time spent up to now is 136.6 secs total energy = -828.49902611 Ry Harris-Foulkes estimate = -828.52634190 Ry estimated scf accuracy < 0.14733303 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 7.9 total cpu time spent up to now is 184.5 secs total energy = -828.51258153 Ry Harris-Foulkes estimate = -828.52123497 Ry estimated scf accuracy < 0.05470445 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.36E-05, avg # of iterations = 3.0 total cpu time spent up to now is 209.4 secs total energy = -828.51807651 Ry Harris-Foulkes estimate = -828.51828789 Ry estimated scf accuracy < 0.00625348 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.13E-06, avg # of iterations = 6.2 total cpu time spent up to now is 253.2 secs total energy = -828.51898580 Ry Harris-Foulkes estimate = -828.51932534 Ry estimated scf accuracy < 0.00088579 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.68E-07, avg # of iterations = 4.0 total cpu time spent up to now is 296.4 secs total energy = -828.51906467 Ry Harris-Foulkes estimate = -828.51965281 Ry estimated scf accuracy < 0.00138670 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.68E-07, avg # of iterations = 3.1 total cpu time spent up to now is 325.1 secs total energy = -828.51931075 Ry Harris-Foulkes estimate = -828.51929966 Ry estimated scf accuracy < 0.00001383 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.36E-08, avg # of iterations = 3.5 total cpu time spent up to now is 365.3 secs total energy = -828.51931504 Ry Harris-Foulkes estimate = -828.51931900 Ry estimated scf accuracy < 0.00001018 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.98E-09, avg # of iterations = 3.6 total cpu time spent up to now is 390.7 secs total energy = -828.51931787 Ry Harris-Foulkes estimate = -828.51931804 Ry estimated scf accuracy < 0.00000180 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.76E-09, avg # of iterations = 3.0 total cpu time spent up to now is 417.7 secs total energy = -828.51931837 Ry Harris-Foulkes estimate = -828.51931843 Ry estimated scf accuracy < 0.00000034 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.31E-10, avg # of iterations = 3.8 total cpu time spent up to now is 441.0 secs total energy = -828.51931844 Ry Harris-Foulkes estimate = -828.51931842 Ry estimated scf accuracy < 0.00000013 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.23E-10, avg # of iterations = 2.0 total cpu time spent up to now is 459.6 secs total energy = -828.51931845 Ry Harris-Foulkes estimate = -828.51931845 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.63E-11, avg # of iterations = 3.0 total cpu time spent up to now is 487.7 secs total energy = -828.51931846 Ry Harris-Foulkes estimate = -828.51931846 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-11, avg # of iterations = 1.0 total cpu time spent up to now is 504.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7491 PWs) bands (ev): -18.3403 -18.3403 -18.2078 -18.2078 -18.2077 -18.2077 -8.9261 -8.9261 -8.8308 -8.8308 -8.8187 -8.8187 -8.5258 -8.5258 -8.4809 -8.4809 -8.4708 -8.4708 -5.0176 -5.0176 -4.9319 -4.9319 -4.8274 -4.8274 -3.3017 -3.3017 -3.1974 -3.1974 -3.0154 -3.0154 -2.8627 -2.8627 -2.7206 -2.7206 -2.7026 -2.7026 2.0745 2.0745 2.1500 2.1500 2.2073 2.2073 2.2303 2.2303 2.3175 2.3175 2.3877 2.3877 2.8045 2.8045 2.8459 2.8459 2.8519 2.8519 3.0340 3.0340 3.1510 3.1510 3.1829 3.1829 3.3809 3.3809 3.4388 3.4388 3.6352 3.6352 4.1183 4.1183 4.1609 4.1609 5.3532 5.3532 5.5799 5.5799 5.8047 5.8047 5.8264 5.8264 6.3673 6.3673 6.4654 6.4654 6.4856 6.4856 6.5388 6.5388 6.8476 6.8476 6.8855 6.8855 6.9139 6.9139 7.0758 7.0758 7.0837 7.0837 7.9995 7.9995 8.0067 8.0067 8.0316 8.0316 10.4624 10.4624 11.6350 11.6350 11.6623 11.6623 12.6764 12.6764 12.6873 12.6873 12.8286 12.8286 13.0591 13.0591 13.1027 13.1027 13.6681 13.6681 14.5102 14.5108 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7510 PWs) bands (ev): -18.3267 -18.3266 -18.2471 -18.2470 -18.1819 -18.1818 -8.9817 -8.9760 -8.9746 -8.9732 -8.6607 -8.6427 -8.4939 -8.4939 -8.4909 -8.4885 -8.4574 -8.4488 -5.1479 -5.0907 -4.8841 -4.8143 -4.8061 -4.8014 -3.3932 -3.3126 -3.2788 -3.1891 -3.0649 -2.9554 -2.9431 -2.8412 -2.7206 -2.6938 -2.6038 -2.5930 2.0631 2.1233 2.1328 2.1612 2.2016 2.2093 2.2501 2.2657 2.2889 2.3357 2.3392 2.4157 2.8139 2.8303 2.8645 2.8778 2.8885 2.9115 2.9598 3.0346 3.0983 3.1288 3.1638 3.2864 3.3450 3.3921 3.4873 3.5060 3.5699 3.6545 3.7241 3.8021 4.5092 4.5248 5.1759 5.1806 5.5707 5.5830 5.6884 5.6983 5.7151 5.7571 6.3510 6.3602 6.3639 6.4218 6.5942 6.6146 6.7159 6.7507 6.7954 6.8027 6.9744 6.9989 7.0392 7.0615 7.0697 7.0787 7.2588 7.2677 7.6450 7.6600 7.7570 7.7658 7.9846 7.9878 10.9791 10.9792 11.4104 11.4284 12.0237 12.0470 12.3254 12.3313 12.5693 12.5714 12.6943 12.7080 12.7128 12.7407 13.2718 13.2986 13.6387 13.6753 14.1809 14.2143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4419 ( 7468 PWs) bands (ev): -18.2912 -18.2912 -18.2911 -18.2911 -18.1730 -18.1730 -9.0280 -9.0280 -9.0237 -9.0237 -8.5872 -8.5872 -8.4831 -8.4831 -8.4535 -8.4535 -8.4533 -8.4533 -5.1837 -5.1837 -4.8147 -4.8147 -4.7688 -4.7688 -3.3976 -3.3976 -3.3060 -3.3060 -2.9610 -2.9610 -2.9271 -2.9271 -2.6007 -2.6007 -2.5972 -2.5972 2.0851 2.0851 2.1769 2.1769 2.1993 2.1993 2.2618 2.2618 2.3191 2.3191 2.3846 2.3846 2.8544 2.8544 2.8754 2.8754 2.9213 2.9213 3.0348 3.0348 3.0561 3.0561 3.2271 3.2271 3.3926 3.3926 3.5263 3.5263 3.5477 3.5477 3.6518 3.6518 4.8113 4.8113 4.8133 4.8133 5.6227 5.6227 5.6245 5.6245 5.6683 5.6683 6.4053 6.4053 6.4459 6.4459 6.7072 6.7072 6.7346 6.7346 6.8726 6.8726 7.0987 7.0987 7.1251 7.1251 7.1358 7.1358 7.3477 7.3477 7.3546 7.3546 7.4903 7.4903 7.8869 7.8869 11.3582 11.3582 11.8088 11.8088 11.8103 11.8103 12.5154 12.5154 12.5525 12.5525 12.5885 12.5885 12.6267 12.6267 12.6717 12.6717 13.2424 13.2424 14.3677 14.3677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 7499 PWs) bands (ev): -18.3249 -18.3249 -18.2161 -18.2161 -18.2123 -18.2123 -8.9594 -8.9583 -8.8633 -8.8544 -8.7947 -8.7815 -8.5625 -8.5569 -8.4993 -8.4906 -8.4783 -8.4722 -5.0350 -4.9565 -4.9107 -4.8868 -4.8062 -4.7992 -3.3189 -3.2228 -3.1841 -3.1052 -2.9928 -2.9706 -2.8491 -2.7929 -2.7799 -2.7343 -2.6910 -2.6403 2.0969 2.1031 2.1394 2.1573 2.1813 2.1936 2.2373 2.2568 2.2948 2.3361 2.3659 2.3952 2.7788 2.7928 2.8329 2.8354 2.8572 2.8717 3.0302 3.0573 3.0868 3.1394 3.1671 3.1711 3.3501 3.3735 3.4313 3.4515 3.5469 3.6566 3.8986 3.9336 4.2318 4.2614 5.4751 5.4908 5.5219 5.5243 5.7151 5.7555 5.8879 5.8979 6.2114 6.2265 6.2530 6.2720 6.5130 6.5413 6.5543 6.5737 6.7226 6.7285 6.9113 6.9278 7.0164 7.0291 7.0812 7.1083 7.1848 7.2020 7.6299 7.6392 7.8870 7.8955 7.9580 7.9596 11.0947 11.0957 11.7230 11.7397 11.8120 11.8308 12.7066 12.7184 12.7932 12.8022 12.9789 12.9999 13.1547 13.2130 13.3041 13.3198 13.7640 13.7982 14.1093 14.1501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.2209 ( 7490 PWs) bands (ev): -18.3142 -18.3142 -18.2450 -18.2449 -18.1939 -18.1939 -9.0414 -9.0375 -8.9550 -8.9499 -8.6520 -8.6426 -8.5506 -8.5487 -8.4883 -8.4865 -8.4494 -8.4449 -5.1040 -5.0495 -4.8510 -4.8306 -4.7907 -4.7592 -3.3486 -3.2860 -3.1925 -3.1150 -3.0350 -2.9374 -2.9196 -2.8311 -2.7275 -2.6720 -2.6291 -2.5895 2.0826 2.1147 2.1446 2.1723 2.1884 2.2002 2.2276 2.2699 2.2814 2.3372 2.3559 2.4045 2.7952 2.8246 2.8576 2.8625 2.8931 2.9212 2.9573 3.0371 3.0845 3.1235 3.1490 3.2385 3.2991 3.3856 3.4525 3.4613 3.5428 3.5908 3.8368 3.8721 4.4170 4.4227 5.1420 5.1589 5.6021 5.6285 5.6530 5.6656 5.7939 5.8070 6.1496 6.1694 6.2900 6.3232 6.5247 6.5413 6.6388 6.6721 6.8571 6.8902 6.9782 6.9877 7.0834 7.0851 7.1426 7.1491 7.2903 7.3114 7.3684 7.3788 7.7699 7.7747 7.9026 7.9063 11.4131 11.4282 11.5527 11.5561 12.2173 12.2393 12.4132 12.4395 12.7427 12.7725 12.8780 12.8900 12.9121 12.9291 13.1375 13.1610 13.9762 14.0230 14.2258 14.2886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.4419 ( 7476 PWs) bands (ev): -18.2853 -18.2852 -18.2820 -18.2819 -18.1855 -18.1854 -9.0939 -9.0914 -9.0115 -9.0094 -8.5687 -8.5653 -8.5117 -8.5077 -8.4753 -8.4737 -8.4590 -8.4547 -5.1409 -5.1158 -4.8079 -4.8011 -4.7732 -4.7354 -3.3509 -3.3361 -3.2421 -3.2083 -2.9585 -2.9315 -2.9094 -2.8884 -2.6481 -2.6224 -2.6081 -2.5832 2.0792 2.1006 2.1480 2.1817 2.1878 2.2191 2.2420 2.2587 2.2851 2.3143 2.3712 2.3903 2.8198 2.8364 2.8849 2.9062 2.9272 2.9351 3.0005 3.0093 3.0211 3.0759 3.1706 3.2551 3.2718 3.3593 3.4693 3.5181 3.5856 3.6027 3.7834 3.8274 4.6908 4.6993 4.7997 4.8079 5.3981 5.4156 5.5983 5.6412 5.7944 5.8113 6.2045 6.2173 6.3262 6.3485 6.6603 6.6833 6.6926 6.7014 6.8147 6.8168 6.9402 6.9606 7.0688 7.0738 7.2267 7.2417 7.3815 7.3998 7.4654 7.4751 7.5793 7.5890 7.7781 7.7859 11.4392 11.4456 12.1573 12.1676 12.1718 12.1789 12.4037 12.4273 12.4805 12.5266 12.7329 12.7519 12.7776 12.8044 13.0430 13.0703 13.5284 13.5548 14.3017 14.3129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 7479 PWs) bands (ev): -18.2873 -18.2873 -18.2435 -18.2434 -18.2186 -18.2186 -9.0153 -9.0136 -8.9049 -8.8990 -8.7157 -8.7026 -8.5956 -8.5920 -8.5621 -8.5505 -8.4933 -8.4901 -4.9960 -4.9499 -4.8443 -4.8012 -4.7925 -4.7618 -3.2469 -3.1937 -3.0868 -3.0201 -2.9783 -2.9169 -2.8372 -2.7748 -2.7454 -2.7074 -2.6423 -2.5940 2.1081 2.1191 2.1397 2.1552 2.1609 2.2196 2.2364 2.2700 2.2956 2.3061 2.3561 2.3874 2.7697 2.7848 2.8144 2.8270 2.9068 2.9293 2.9839 3.0428 3.0525 3.1025 3.1205 3.1341 3.3163 3.4193 3.4457 3.4624 3.5255 3.5719 3.6300 3.6953 4.2681 4.2877 5.3074 5.3182 5.4445 5.4657 5.7877 5.8235 5.8800 5.8877 6.1754 6.2104 6.3709 6.3984 6.4563 6.4648 6.5201 6.5379 6.6381 6.6504 6.9288 6.9368 7.0834 7.0902 7.1447 7.1654 7.1698 7.1820 7.3231 7.3381 7.6985 7.7064 7.7646 7.7683 11.9373 11.9469 12.1496 12.1545 12.3778 12.4016 12.8003 12.8214 12.9178 12.9231 13.1890 13.2084 13.3270 13.3452 13.3893 13.4102 13.6077 13.6133 14.0677 14.0893 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.2209 ( 7501 PWs) bands (ev): -18.2867 -18.2867 -18.2347 -18.2347 -18.2274 -18.2274 -9.1235 -9.1182 -8.9172 -8.9075 -8.6864 -8.6731 -8.5980 -8.5903 -8.4931 -8.4863 -8.4588 -8.4560 -5.0374 -4.9409 -4.8720 -4.8059 -4.7589 -4.7225 -3.2671 -3.1779 -3.0945 -2.9999 -2.9914 -2.8945 -2.8784 -2.8117 -2.7427 -2.6714 -2.6467 -2.5984 2.0764 2.0907 2.1373 2.1563 2.1853 2.2001 2.2534 2.2763 2.2924 2.3441 2.3713 2.3854 2.7928 2.8264 2.8344 2.8409 2.9337 2.9671 3.0063 3.0164 3.0486 3.0806 3.1193 3.1611 3.2650 3.2896 3.3811 3.5094 3.5278 3.6040 3.7081 3.7938 4.4015 4.4154 5.0097 5.0236 5.5012 5.5261 5.7002 5.7119 5.9252 5.9555 5.9934 6.0089 6.0894 6.0998 6.5291 6.5483 6.6101 6.6359 6.8512 6.8701 6.8989 6.9069 7.0702 7.1062 7.1504 7.1795 7.3406 7.3482 7.3892 7.4156 7.6312 7.6418 7.6981 7.7075 11.8082 11.8190 12.2584 12.2619 12.5377 12.5418 12.5606 12.5720 12.9054 12.9368 13.1962 13.2373 13.4253 13.4486 13.4620 13.4911 13.8042 13.8134 13.9750 14.0117 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.4419 ( 7508 PWs) bands (ev): -18.2765 -18.2765 -18.2547 -18.2546 -18.2172 -18.2171 -9.1860 -9.1849 -8.9670 -8.9655 -8.6487 -8.6475 -8.5314 -8.5284 -8.4715 -8.4669 -8.4432 -8.4418 -5.0337 -5.0127 -4.8182 -4.8159 -4.7337 -4.7139 -3.2544 -3.2264 -3.0491 -3.0241 -2.9700 -2.9110 -2.8927 -2.8252 -2.7394 -2.7039 -2.6117 -2.5983 2.0699 2.0795 2.1378 2.1429 2.1993 2.2081 2.2447 2.2467 2.3120 2.3366 2.3492 2.3932 2.8040 2.8247 2.8843 2.8968 2.9556 2.9828 2.9967 3.0191 3.0444 3.0639 3.1107 3.1604 3.1880 3.2845 3.4342 3.4894 3.5895 3.6032 3.8991 3.9382 4.5780 4.5952 4.7143 4.7317 5.3860 5.4114 5.5147 5.5477 5.7687 5.7793 5.8697 5.8784 6.2224 6.2427 6.5668 6.5742 6.7176 6.7435 6.7947 6.8186 6.9793 7.0084 7.1070 7.1266 7.1722 7.1907 7.3667 7.3819 7.5143 7.5227 7.5722 7.5865 7.7152 7.7207 11.7404 11.7552 12.3764 12.4139 12.4805 12.4877 12.6467 12.6739 12.7660 12.7770 13.1066 13.1219 13.3370 13.3750 13.5483 13.5594 13.7073 13.7315 14.1391 14.1697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.0000 ( 7500 PWs) bands (ev): -18.2984 -18.2984 -18.2280 -18.2280 -18.2237 -18.2237 -8.9933 -8.9893 -8.9181 -8.9064 -8.7298 -8.7164 -8.5975 -8.5925 -8.5260 -8.5178 -8.4994 -8.4991 -5.0059 -4.9324 -4.8608 -4.8429 -4.7848 -4.7618 -3.2569 -3.1976 -3.0787 -3.0631 -2.9642 -2.9399 -2.8398 -2.7976 -2.7759 -2.6789 -2.6523 -2.6099 2.1101 2.1138 2.1330 2.1576 2.1722 2.1910 2.2519 2.2680 2.3109 2.3213 2.3391 2.3957 2.7628 2.7806 2.8268 2.8331 2.8853 2.9127 2.9932 3.0506 3.0549 3.1056 3.1326 3.1332 3.3165 3.4034 3.4708 3.4712 3.5009 3.6085 3.6508 3.6911 4.3968 4.4154 5.2851 5.2925 5.3453 5.3697 5.6810 5.7095 6.0224 6.0599 6.2077 6.2399 6.2966 6.3034 6.4788 6.4825 6.5455 6.5505 6.7085 6.7194 6.9156 6.9326 7.0238 7.0459 7.1723 7.1733 7.2184 7.2315 7.3714 7.3850 7.7067 7.7152 7.7740 7.7764 11.7394 11.7456 12.1149 12.1174 12.1522 12.1717 12.7997 12.8059 12.8557 12.8590 13.0850 13.1100 13.3473 13.3493 13.4777 13.5011 13.7723 13.8085 14.1339 14.1507 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464 0.2209 ( 7486 PWs) bands (ev): -18.2907 -18.2907 -18.2469 -18.2469 -18.2120 -18.2120 -9.1048 -9.1000 -8.9382 -8.9302 -8.6655 -8.6540 -8.5739 -8.5658 -8.4995 -8.4952 -8.4675 -8.4653 -5.0387 -4.9825 -4.8317 -4.8233 -4.7681 -4.7353 -3.2683 -3.2190 -3.0873 -3.0392 -2.9903 -2.9115 -2.8985 -2.8267 -2.7400 -2.6609 -2.6454 -2.5935 2.0947 2.1134 2.1341 2.1436 2.1905 2.2112 2.2418 2.2627 2.2861 2.3352 2.3673 2.3788 2.7877 2.8114 2.8504 2.8648 2.8977 2.9391 2.9585 3.0141 3.0601 3.1084 3.1351 3.1695 3.2416 3.3726 3.4349 3.4803 3.5632 3.5959 3.7469 3.8205 4.4734 4.4901 4.9868 5.0053 5.4059 5.4377 5.6648 5.6809 5.8927 5.9060 5.9725 5.9892 6.2986 6.3079 6.5277 6.5411 6.5911 6.5978 6.9028 6.9129 7.0228 7.0398 7.0905 7.0980 7.1159 7.1286 7.2009 7.2121 7.3603 7.3683 7.6736 7.6801 7.7907 7.7925 11.7297 11.7456 12.0514 12.0593 12.4465 12.4695 12.5734 12.5850 12.9203 12.9390 12.9925 13.0122 13.2412 13.2529 13.6238 13.6539 13.7522 13.7686 13.9469 13.9596 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.4419 ( 7502 PWs) bands (ev): -18.2724 -18.2724 -18.2694 -18.2694 -18.2074 -18.2074 -9.1692 -9.1664 -8.9746 -8.9708 -8.6540 -8.6532 -8.4952 -8.4948 -8.4792 -8.4778 -8.4505 -8.4481 -5.0533 -5.0332 -4.8061 -4.8011 -4.7644 -4.7129 -3.2646 -3.2339 -3.1235 -3.0824 -2.9389 -2.9227 -2.8786 -2.8595 -2.7018 -2.6707 -2.6263 -2.6037 2.0951 2.1129 2.1294 2.1408 2.1975 2.2075 2.2324 2.2772 2.2965 2.3048 2.3677 2.3860 2.8036 2.8182 2.9065 2.9240 2.9415 2.9461 2.9820 2.9893 3.0302 3.0923 3.1280 3.1866 3.2065 3.3443 3.4083 3.4476 3.5544 3.5571 3.9888 4.0413 4.4055 4.4265 4.8828 4.8942 5.3909 5.4037 5.5885 5.6100 5.7387 5.7678 5.8636 5.8823 6.2967 6.2978 6.6109 6.6253 6.7011 6.7070 6.8371 6.8542 6.9584 6.9663 7.1003 7.1347 7.1436 7.1470 7.2787 7.2829 7.6065 7.6073 7.6319 7.6357 7.6533 7.6672 11.6329 11.6441 12.3013 12.3086 12.4569 12.4672 12.5675 12.5909 12.9025 12.9119 12.9531 12.9540 13.1030 13.1106 13.5499 13.5622 13.8118 13.8279 13.8642 13.8965 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774-0.0000 ( 7482 PWs) bands (ev): -18.2644 -18.2644 -18.2538 -18.2538 -18.2298 -18.2298 -9.0105 -9.0037 -8.9486 -8.9403 -8.6664 -8.6578 -8.6193 -8.6164 -8.5622 -8.5583 -8.5187 -8.5150 -4.9604 -4.9423 -4.8327 -4.7958 -4.7937 -4.7365 -3.1791 -3.1638 -3.0542 -3.0369 -2.9885 -2.9113 -2.8266 -2.8058 -2.7712 -2.6458 -2.6120 -2.5940 2.1219 2.1222 2.1516 2.1749 2.1892 2.1986 2.2303 2.2428 2.2860 2.3085 2.3432 2.3789 2.7676 2.7687 2.8443 2.8481 2.9306 2.9438 2.9446 2.9979 3.0430 3.0524 3.0940 3.1170 3.3398 3.3588 3.4404 3.4814 3.5392 3.5570 3.6237 3.6254 4.4894 4.4925 5.1147 5.1163 5.2882 5.3074 5.5136 5.5294 6.1066 6.1075 6.2649 6.2704 6.3837 6.3874 6.4896 6.4935 6.5957 6.5990 6.6075 6.6153 7.0415 7.0446 7.0663 7.0803 7.1711 7.1843 7.2667 7.2698 7.3190 7.3208 7.5238 7.5338 7.5748 7.5777 11.9681 11.9717 12.4763 12.4808 12.6508 12.6611 12.8471 12.8561 13.0829 13.0841 13.1234 13.1253 13.3166 13.3455 13.6855 13.7020 13.7357 13.7387 13.9786 13.9830 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774 0.2209 ( 7496 PWs) bands (ev): -18.2650 -18.2650 -18.2497 -18.2497 -18.2328 -18.2328 -9.1427 -9.1378 -8.9002 -8.8877 -8.7392 -8.7290 -8.5511 -8.5473 -8.5051 -8.5007 -8.4755 -8.4738 -4.9945 -4.9025 -4.8690 -4.8140 -4.7514 -4.7222 -3.1938 -3.1548 -3.0306 -3.0152 -2.9592 -2.8935 -2.8829 -2.8109 -2.7612 -2.6881 -2.6438 -2.5999 2.0924 2.1208 2.1430 2.1546 2.1798 2.2031 2.2500 2.2770 2.2990 2.3194 2.3508 2.3853 2.7903 2.8203 2.8464 2.8678 2.9424 2.9723 2.9759 3.0019 3.0227 3.0543 3.1045 3.1493 3.2373 3.3587 3.3796 3.4480 3.5041 3.5236 3.7497 3.7971 4.5744 4.5865 4.8918 4.9052 5.3270 5.3649 5.5390 5.5417 5.8899 5.8958 6.0185 6.0435 6.2982 6.3199 6.5412 6.5568 6.6526 6.6687 6.7681 6.8004 6.8944 6.9113 7.1588 7.1758 7.1886 7.2029 7.2433 7.2594 7.4314 7.4369 7.5389 7.5495 7.6416 7.6433 12.0135 12.0207 12.4147 12.4223 12.5793 12.6000 12.7089 12.7113 12.9511 12.9683 13.1633 13.1806 13.4347 13.4567 13.5880 13.6144 13.7819 13.7985 13.9819 13.9941 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774-0.4419 ( 7502 PWs) bands (ev): -18.2653 -18.2653 -18.2431 -18.2431 -18.2385 -18.2385 -9.2110 -9.2095 -8.9170 -8.9121 -8.7613 -8.7564 -8.4895 -8.4857 -8.4684 -8.4679 -8.4431 -8.4410 -4.9779 -4.9630 -4.8451 -4.8066 -4.7442 -4.7103 -3.1749 -3.1569 -3.0221 -2.9893 -2.9370 -2.9286 -2.8591 -2.8265 -2.7583 -2.7460 -2.6442 -2.6345 2.0913 2.0990 2.1221 2.1390 2.1973 2.2002 2.2345 2.2993 2.3191 2.3558 2.3625 2.3794 2.8226 2.8334 2.9053 2.9055 2.9701 2.9743 2.9844 3.0083 3.0701 3.0812 3.1137 3.1331 3.1876 3.2711 3.3573 3.4142 3.4303 3.4418 4.0722 4.1059 4.3328 4.3599 4.9196 4.9249 5.4477 5.4845 5.5283 5.5587 5.5813 5.5932 5.8431 5.8460 6.3623 6.3628 6.5214 6.5276 6.7041 6.7076 6.7726 6.7806 6.9820 6.9910 7.1061 7.1143 7.1346 7.1445 7.2486 7.2486 7.5676 7.5697 7.6122 7.6127 7.6919 7.6942 11.9805 11.9826 12.3322 12.3405 12.6017 12.6036 12.6317 12.6537 12.8992 12.9025 13.0235 13.0434 13.4636 13.4663 13.6708 13.6712 13.8821 13.8972 14.1809 14.1823 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.2209 ( 7490 PWs) bands (ev): -18.3126 -18.3126 -18.2487 -18.2486 -18.1917 -18.1917 -9.0332 -9.0313 -8.9740 -8.9704 -8.6255 -8.6153 -8.5219 -8.5175 -8.5069 -8.5013 -8.4756 -8.4745 -5.0980 -5.0568 -4.8505 -4.8179 -4.7919 -4.7687 -3.3499 -3.2817 -3.2022 -3.1251 -3.0106 -2.9420 -2.9166 -2.8442 -2.7262 -2.6747 -2.6232 -2.5877 2.0758 2.1121 2.1311 2.1547 2.1934 2.2088 2.2586 2.2661 2.2872 2.3210 2.3475 2.3996 2.8035 2.8254 2.8479 2.8767 2.8802 2.9036 2.9480 3.0161 3.0973 3.1100 3.1646 3.2555 3.2845 3.3811 3.4937 3.5008 3.5638 3.6376 3.8150 3.8537 4.4414 4.4580 5.1177 5.1340 5.4259 5.4278 5.6749 5.6958 5.8950 5.9163 6.1378 6.1613 6.3478 6.3752 6.5360 6.5505 6.6219 6.6526 6.8355 6.8585 6.9723 6.9952 7.0603 7.0680 7.1401 7.1548 7.2663 7.2866 7.3863 7.3919 7.8326 7.8345 7.9028 7.9076 11.4671 11.4697 11.5500 11.5664 12.1037 12.1345 12.3286 12.3468 12.7488 12.7654 12.8939 12.9120 13.0554 13.0677 13.2043 13.2278 13.7088 13.7450 14.1736 14.2030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.2209 ( 7501 PWs) bands (ev): -18.2762 -18.2762 -18.2594 -18.2593 -18.2132 -18.2132 -9.1220 -9.1170 -8.9407 -8.9348 -8.6214 -8.6139 -8.5896 -8.5769 -8.5207 -8.5156 -8.4807 -8.4758 -5.0235 -4.9710 -4.8458 -4.8035 -4.7518 -4.7397 -3.2457 -3.2259 -3.0721 -3.0061 -2.9646 -2.9122 -2.8871 -2.8034 -2.7539 -2.6735 -2.6423 -2.5893 2.0837 2.1000 2.1512 2.1581 2.1734 2.2007 2.2425 2.2544 2.2905 2.3396 2.3592 2.3627 2.7993 2.8161 2.8280 2.8635 2.9059 2.9295 2.9647 2.9974 3.0404 3.0888 3.1417 3.1790 3.2268 3.3616 3.4641 3.5427 3.5859 3.6477 3.7458 3.7924 4.3948 4.4287 4.9425 4.9480 5.3973 5.4128 5.7712 5.7774 5.8139 5.8293 5.9780 5.9987 6.2514 6.2979 6.4855 6.4870 6.5906 6.6003 6.7987 6.8189 6.9687 6.9765 7.1540 7.1779 7.1860 7.1895 7.2145 7.2352 7.3952 7.4035 7.6681 7.6855 7.7479 7.7572 11.9688 11.9954 12.2095 12.2333 12.3475 12.3634 12.5565 12.5725 12.8998 12.9311 13.1109 13.1323 13.3736 13.3799 13.4972 13.5197 13.6898 13.6942 13.9510 13.9968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.3682 ev ! total energy = -828.51931846 Ry Harris-Foulkes estimate = -828.51931846 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -400.12333845 Ry hartree contribution = 290.38120384 Ry xc contribution = -248.31271122 Ry ewald contribution = -470.46447263 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file BaZnO2.save init_run : 9.06s CPU 28.61s WALL ( 1 calls) electrons : 426.01s CPU 434.83s WALL ( 1 calls) Called by init_run: wfcinit : 5.98s CPU 7.09s WALL ( 1 calls) potinit : 0.74s CPU 2.78s WALL ( 1 calls) Called by electrons: c_bands : 377.92s CPU 383.07s WALL ( 14 calls) sum_band : 37.81s CPU 38.93s WALL ( 14 calls) v_of_rho : 0.48s CPU 1.67s WALL ( 15 calls) v_h : 0.02s CPU 0.07s WALL ( 15 calls) v_xc : 0.46s CPU 1.07s WALL ( 15 calls) newd : 9.76s CPU 10.15s WALL ( 15 calls) mix_rho : 0.68s CPU 1.99s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.47s WALL ( 493 calls) cegterg : 369.71s CPU 374.69s WALL ( 238 calls) Called by sum_band: sum_band:bec : 4.33s CPU 4.42s WALL ( 238 calls) addusdens : 3.52s CPU 3.60s WALL ( 14 calls) Called by *egterg: h_psi : 146.36s CPU 148.28s WALL ( 1176 calls) s_psi : 22.15s CPU 22.31s WALL ( 1176 calls) g_psi : 0.27s CPU 0.27s WALL ( 921 calls) cdiaghg : 147.65s CPU 148.10s WALL ( 1159 calls) cegterg:over : 25.59s CPU 25.43s WALL ( 921 calls) cegterg:upda : 8.67s CPU 8.71s WALL ( 921 calls) cegterg:last : 4.02s CPU 4.05s WALL ( 238 calls) Called by h_psi: h_psi:vloc : 105.90s CPU 106.79s WALL ( 1176 calls) h_psi:vnl : 40.18s CPU 41.17s WALL ( 1176 calls) add_vuspsi : 17.13s CPU 17.77s WALL ( 1176 calls) General routines calbec : 31.09s CPU 31.34s WALL ( 1414 calls) fft : 1.00s CPU 2.36s WALL ( 449 calls) ffts : 0.07s CPU 0.07s WALL ( 116 calls) fftw : 117.25s CPU 117.59s WALL ( 376200 calls) interpolate : 0.28s CPU 0.46s WALL ( 116 calls) Parallel routines fft_scatter : 66.04s CPU 65.89s WALL ( 376765 calls) PWSCF : 7m25.34s CPU 8m36.68s WALL This run was terminated on: 17: 7:37 12Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=