Program PWSCF v.5.4.0 starts on 15Mar2017 at 14:54: 3 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 30 17 5 1896 829 123 Max 31 18 6 1905 852 131 Sum 2161 1261 361 136763 60577 9195 bravais-lattice index = 14 lattice parameter (alat) = 9.8436 a.u. unit-cell volume = 1389.2792 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 9.843583 celldm(2)= 1.000000 celldm(3)= 1.681897 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 1.681897 ) 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 0.594567 ) 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 O read from file: /users/gautes/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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e 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 1135 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) Al 3.00 26.98150 Al( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) 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 ) ( 0.8409484 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8409484 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) 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 ) ( 0.8409484 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8409484 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8409484 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8409484 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_6 (622) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' -C2 -3C2' -3C2' G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] 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 = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1981889), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1981889), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1981889), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1981889), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1981889), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1981889), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1981889), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 136763 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 60577 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 234, 96) NL pseudopotentials 0.57 Mb ( 117, 318) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1902) G-vector shells 0.01 Mb ( 966) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.37 Mb ( 234, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.93 Mb ( 318, 2, 96) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 79.95686, renormalised to 80.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 10.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 total cpu time spent up to now is 26.3 secs total energy = -404.36069245 Ry Harris-Foulkes estimate = -407.77904396 Ry estimated scf accuracy < 4.62123250 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-03, avg # of iterations = 4.6 total cpu time spent up to now is 46.8 secs total energy = -405.59825337 Ry Harris-Foulkes estimate = -408.75026696 Ry estimated scf accuracy < 7.09151387 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-03, avg # of iterations = 3.0 total cpu time spent up to now is 60.1 secs total energy = -405.88479765 Ry Harris-Foulkes estimate = -406.26836727 Ry estimated scf accuracy < 0.89858897 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-03, avg # of iterations = 4.0 total cpu time spent up to now is 79.1 secs total energy = -406.97646140 Ry Harris-Foulkes estimate = -407.19065984 Ry estimated scf accuracy < 0.86813626 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 1.0 total cpu time spent up to now is 88.9 secs total energy = -406.89919266 Ry Harris-Foulkes estimate = -406.99449300 Ry estimated scf accuracy < 0.41998879 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-04, avg # of iterations = 3.0 total cpu time spent up to now is 103.4 secs total energy = -406.95911332 Ry Harris-Foulkes estimate = -406.96112794 Ry estimated scf accuracy < 0.04495703 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.62E-05, avg # of iterations = 4.4 total cpu time spent up to now is 118.8 secs total energy = -406.95285375 Ry Harris-Foulkes estimate = -406.96081389 Ry estimated scf accuracy < 0.03899005 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-05, avg # of iterations = 4.2 total cpu time spent up to now is 132.2 secs total energy = -406.95184103 Ry Harris-Foulkes estimate = -406.95442144 Ry estimated scf accuracy < 0.01703366 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-05, avg # of iterations = 4.5 total cpu time spent up to now is 146.8 secs total energy = -406.95195328 Ry Harris-Foulkes estimate = -406.95345343 Ry estimated scf accuracy < 0.00539827 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-06, avg # of iterations = 4.9 total cpu time spent up to now is 162.7 secs total energy = -406.95238550 Ry Harris-Foulkes estimate = -406.95258609 Ry estimated scf accuracy < 0.00112647 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 4.6 total cpu time spent up to now is 179.5 secs total energy = -406.95260624 Ry Harris-Foulkes estimate = -406.95265043 Ry estimated scf accuracy < 0.00018256 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-07, avg # of iterations = 2.4 total cpu time spent up to now is 192.6 secs total energy = -406.95260066 Ry Harris-Foulkes estimate = -406.95261931 Ry estimated scf accuracy < 0.00006370 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.96E-08, avg # of iterations = 2.9 total cpu time spent up to now is 207.3 secs total energy = -406.95261550 Ry Harris-Foulkes estimate = -406.95261580 Ry estimated scf accuracy < 0.00000168 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-09, avg # of iterations = 3.9 total cpu time spent up to now is 223.8 secs total energy = -406.95261625 Ry Harris-Foulkes estimate = -406.95261634 Ry estimated scf accuracy < 0.00000044 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-10, avg # of iterations = 2.1 total cpu time spent up to now is 235.8 secs total energy = -406.95261624 Ry Harris-Foulkes estimate = -406.95261629 Ry estimated scf accuracy < 0.00000010 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-10, avg # of iterations = 3.3 total cpu time spent up to now is 254.7 secs total energy = -406.95261631 Ry Harris-Foulkes estimate = -406.95261633 Ry estimated scf accuracy < 0.00000010 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-10, avg # of iterations = 1.0 total cpu time spent up to now is 264.7 secs total energy = -406.95261629 Ry Harris-Foulkes estimate = -406.95261631 Ry estimated scf accuracy < 0.00000006 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.00E-11, avg # of iterations = 2.0 total cpu time spent up to now is 276.2 secs total energy = -406.95261630 Ry Harris-Foulkes estimate = -406.95261630 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-11, avg # of iterations = 3.1 total cpu time spent up to now is 289.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7549 PWs) bands (ev): -19.3397 -19.3397 -19.2986 -19.2986 -11.7580 -11.7580 -11.6789 -11.6789 -10.8774 -10.8774 -10.7184 -10.7184 -10.7056 -10.7056 -10.6809 -10.6809 -10.6787 -10.6787 -10.5236 -10.5236 -5.9604 -5.9604 -5.9277 -5.9277 -4.1092 -4.1092 -3.9980 -3.9980 -3.9392 -3.9392 -3.8662 -3.8662 0.1966 0.1966 1.3297 1.3297 1.5936 1.5936 1.7151 1.7151 1.7206 1.7206 1.9725 1.9725 2.0167 2.0167 2.5314 2.5314 3.0825 3.0825 3.1830 3.1830 3.1832 3.1832 3.1869 3.1869 4.0706 4.0706 4.1732 4.1732 4.1923 4.1923 4.3039 4.3039 4.3258 4.3258 4.6025 4.6025 4.6487 4.6487 4.7859 4.7859 4.8890 4.8890 4.9108 4.9108 5.1096 5.1096 5.1309 5.1309 9.2817 9.2817 11.0020 11.0020 11.8408 11.8408 12.2004 12.2004 12.2142 12.2142 12.4894 12.4894 12.5732 12.5732 12.6435 12.6435 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 0.0000 0.0000 0.0000 0.0000 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 0.1982 ( 7566 PWs) bands (ev): -19.3296 -19.3296 -19.3090 -19.3090 -11.7414 -11.7414 -11.7026 -11.7026 -10.7879 -10.7878 -10.7115 -10.7068 -10.7011 -10.6967 -10.6928 -10.6878 -10.6877 -10.6833 -10.6117 -10.6116 -5.9554 -5.9434 -5.9385 -5.9270 -4.0969 -4.0671 -4.0415 -4.0114 -3.9202 -3.9110 -3.8834 -3.8748 0.3356 0.3377 0.7835 0.7863 1.7434 1.7763 1.8279 1.8312 1.8620 1.9173 1.9800 1.9935 1.9988 2.0040 2.3304 2.3370 3.3011 3.3083 3.3193 3.3241 3.3904 3.3933 3.5814 3.5882 3.6532 3.6837 3.7967 3.8067 3.8898 3.8942 4.3735 4.3755 4.4784 4.5061 4.5162 4.5607 4.5633 4.5882 4.6094 4.6366 4.7285 4.7823 4.8886 4.9435 5.2824 5.2959 5.3489 5.3603 9.6899 9.6905 10.5050 10.5064 12.0989 12.1009 12.2137 12.2201 12.3776 12.3974 12.4203 12.4307 12.4655 12.4749 12.6170 12.6804 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 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 7551 PWs) bands (ev): -19.3367 -19.3367 -19.2964 -19.2964 -11.7285 -11.7285 -11.6092 -11.6091 -10.9730 -10.9724 -10.7577 -10.7576 -10.7302 -10.7297 -10.7223 -10.7219 -10.6456 -10.6448 -10.5169 -10.5160 -5.9592 -5.9562 -5.9186 -5.9158 -4.1116 -4.1113 -3.9877 -3.9856 -3.9242 -3.9196 -3.8767 -3.8706 0.1591 0.1856 1.1307 1.1316 1.2778 1.2880 1.8685 1.8708 2.0560 2.0560 2.0661 2.0670 2.1300 2.1638 2.5352 2.5372 2.9542 2.9598 3.2280 3.2305 3.3383 3.3442 3.6248 3.6300 3.9709 4.0618 4.1026 4.1146 4.1350 4.1350 4.2522 4.2757 4.2775 4.2966 4.3749 4.3816 4.5954 4.6011 4.7163 4.7266 4.7950 4.8328 4.8363 4.8405 5.1229 5.1231 5.2193 5.2348 9.7227 9.7240 11.2051 11.2082 11.8415 11.8532 11.9202 11.9352 12.2730 12.2753 12.3092 12.3132 12.6191 12.6201 12.7437 12.7491 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 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.1982 ( 7567 PWs) bands (ev): -19.3267 -19.3267 -19.3065 -19.3065 -11.7041 -11.7038 -11.6459 -11.6456 -10.8962 -10.8923 -10.7872 -10.7794 -10.7345 -10.7266 -10.7229 -10.7200 -10.6353 -10.6339 -10.5735 -10.5723 -5.9491 -5.9410 -5.9285 -5.9205 -4.0913 -4.0698 -4.0294 -4.0068 -3.9094 -3.9023 -3.8850 -3.8784 0.2875 0.3021 0.6825 0.6840 1.5250 1.5431 1.7323 1.7633 2.0506 2.0528 2.1256 2.1515 2.3176 2.3309 2.4880 2.5026 3.1606 3.1656 3.4136 3.4230 3.4731 3.4857 3.6342 3.6587 3.7464 3.7613 3.7891 3.7991 4.0128 4.0170 4.0770 4.0828 4.4004 4.4416 4.4907 4.5152 4.5252 4.5452 4.5611 4.5844 4.7077 4.7571 4.9238 4.9644 5.1980 5.2050 5.3633 5.3696 10.0416 10.0426 10.7310 10.7359 11.9425 11.9515 12.1411 12.1742 12.2102 12.2449 12.2885 12.2961 12.6834 12.7144 12.7768 12.7859 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 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 7546 PWs) bands (ev): -19.3305 -19.3305 -19.2918 -19.2918 -11.6472 -11.6472 -11.4179 -11.4178 -11.1533 -11.1529 -10.9048 -10.9047 -10.8014 -10.8009 -10.7542 -10.7539 -10.6154 -10.6147 -10.5101 -10.5093 -5.9542 -5.9513 -5.8984 -5.8955 -4.1173 -4.1163 -3.9781 -3.9736 -3.8858 -3.8823 -3.8785 -3.8745 0.1652 0.1888 0.9846 0.9929 1.0049 1.0056 1.7996 1.8004 2.2483 2.2837 2.3778 2.3986 2.4041 2.4056 2.7933 2.8129 3.0122 3.0188 3.4035 3.4092 3.4643 3.4651 3.5425 3.5563 3.8297 3.8686 3.9332 3.9929 4.0025 4.0046 4.2346 4.2424 4.3065 4.3320 4.4304 4.4403 4.4984 4.5057 4.6222 4.6612 4.7217 4.7526 4.7573 4.7902 5.1361 5.1367 5.3661 5.3789 10.4696 10.4800 11.0884 11.1093 11.7722 11.7771 11.9492 11.9652 12.2813 12.3101 12.3176 12.3201 12.7459 12.7913 12.8489 12.8507 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 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.1982 ( 7553 PWs) bands (ev): -19.3209 -19.3209 -19.3016 -19.3016 -11.6067 -11.6058 -11.5015 -11.5006 -11.0585 -11.0545 -10.9393 -10.9358 -10.7934 -10.7923 -10.7729 -10.7702 -10.5979 -10.5952 -10.5442 -10.5435 -5.9377 -5.9362 -5.9097 -5.9081 -4.0818 -4.0768 -4.0097 -4.0036 -3.8876 -3.8852 -3.8805 -3.8791 0.2635 0.2757 0.5660 0.5668 1.3823 1.3932 1.6646 1.6786 2.3198 2.3384 2.3522 2.3644 2.5795 2.5852 2.7622 2.7785 3.1765 3.1846 3.3870 3.4013 3.4325 3.4392 3.5236 3.5600 3.6827 3.6906 3.7956 3.8155 4.0975 4.1034 4.2275 4.2392 4.2838 4.3184 4.3452 4.3571 4.4573 4.4649 4.5673 4.5842 4.7131 4.7410 4.9902 5.0064 5.1405 5.1497 5.3423 5.3477 10.6333 10.6427 10.9894 11.0006 11.6844 11.7075 11.9266 11.9393 12.2354 12.2571 12.2627 12.2703 13.0638 13.0975 13.1712 13.1792 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 7560 PWs) bands (ev): -19.3275 -19.3275 -19.2896 -19.2896 -11.5793 -11.5793 -11.2642 -11.2642 -11.1784 -11.1784 -11.1325 -11.1325 -10.8309 -10.8309 -10.7619 -10.7619 -10.6082 -10.6082 -10.5081 -10.5081 -5.9504 -5.9504 -5.8872 -5.8872 -4.1200 -4.1200 -3.9750 -3.9750 -3.8790 -3.8790 -3.8579 -3.8579 0.2134 0.2134 0.8470 0.8470 0.9725 0.9725 1.8923 1.8923 2.2890 2.2890 2.5061 2.5061 2.5221 2.5221 2.9457 2.9457 3.0600 3.0600 3.2892 3.2892 3.3440 3.3440 3.3994 3.3994 3.8469 3.8469 4.0120 4.0120 4.1184 4.1184 4.2488 4.2488 4.2779 4.2779 4.4276 4.4276 4.5462 4.5462 4.6640 4.6640 4.7054 4.7054 4.7447 4.7447 5.1684 5.1684 5.4299 5.4299 10.5149 10.5149 10.9918 10.9918 11.9374 11.9374 12.0280 12.0280 12.2633 12.2633 12.5210 12.5210 13.1115 13.1115 13.1939 13.1939 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.1982 ( 7576 PWs) bands (ev): -19.3181 -19.3181 -19.2991 -19.2991 -11.5310 -11.5290 -11.3988 -11.3967 -11.1040 -11.1024 -11.0977 -11.0970 -10.8224 -10.8222 -10.7906 -10.7892 -10.5900 -10.5864 -10.5376 -10.5364 -5.9349 -5.9315 -5.9027 -5.9003 -4.0810 -4.0779 -4.0048 -4.0018 -3.8847 -3.8798 -3.8702 -3.8701 0.2826 0.2901 0.5191 0.5205 1.3573 1.3581 1.7225 1.7270 2.3720 2.3795 2.4578 2.4735 2.6121 2.6158 2.8366 2.8387 3.1683 3.1801 3.3163 3.3278 3.3950 3.4019 3.4086 3.4154 3.7396 3.7666 3.7950 3.7987 4.2009 4.2190 4.2271 4.2302 4.2538 4.2637 4.3467 4.3522 4.5315 4.5350 4.6342 4.6437 4.6756 4.6983 5.0153 5.0172 5.2239 5.2260 5.2559 5.2657 10.6556 10.6597 10.9046 10.9072 11.9558 11.9836 12.1660 12.1996 12.2721 12.2938 12.4426 12.5008 12.7821 12.8351 13.1214 13.1251 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887-0.0000 ( 7547 PWs) bands (ev): -19.3321 -19.3321 -19.2930 -19.2930 -11.6707 -11.6706 -11.4788 -11.4786 -11.1087 -11.1082 -10.8284 -10.8284 -10.7948 -10.7944 -10.7615 -10.7611 -10.6171 -10.6162 -10.5145 -10.5136 -5.9634 -5.9553 -5.9000 -5.8923 -4.1239 -4.1224 -3.9684 -3.9605 -3.9095 -3.8952 -3.8774 -3.8689 0.1629 0.1904 1.0359 1.0470 1.0627 1.0636 1.7242 1.7251 2.2303 2.2668 2.3164 2.3207 2.3813 2.3946 2.6763 2.6836 2.9956 2.9972 3.3614 3.3631 3.5361 3.5415 3.6456 3.6551 3.8498 3.8617 3.9015 3.9407 4.0782 4.0878 4.0993 4.1119 4.3402 4.3593 4.4138 4.4360 4.5547 4.5674 4.6247 4.6509 4.6860 4.6959 4.8553 4.8729 5.1390 5.1442 5.3220 5.3375 10.3196 10.3264 11.2867 11.2950 11.4876 11.5154 12.0199 12.0207 12.1221 12.1382 12.4739 12.4818 12.6661 12.6789 12.9828 13.0203 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887 0.1982 ( 7554 PWs) bands (ev): -19.3224 -19.3224 -19.3028 -19.3028 -11.6350 -11.6344 -11.5447 -11.5441 -11.0147 -11.0108 -10.8766 -10.8714 -10.7925 -10.7904 -10.7769 -10.7733 -10.5982 -10.5962 -10.5470 -10.5466 -5.9510 -5.9462 -5.9050 -5.9004 -4.0968 -4.0908 -3.9965 -3.9875 -3.9030 -3.8937 -3.8798 -3.8723 0.2713 0.2850 0.6005 0.6016 1.4020 1.4160 1.6278 1.6432 2.2718 2.2889 2.3173 2.3293 2.5453 2.5531 2.6659 2.6783 3.1697 3.1795 3.4359 3.4415 3.4875 3.5061 3.5774 3.5796 3.7027 3.7101 3.7435 3.7564 4.0398 4.0443 4.1495 4.1544 4.3244 4.3616 4.4034 4.4121 4.5168 4.5341 4.5396 4.5717 4.7153 4.7548 4.9561 4.9771 5.1406 5.1543 5.3594 5.3644 10.5146 10.5213 10.9747 10.9847 11.6379 11.6575 11.9250 11.9282 12.1636 12.1873 12.3310 12.3520 12.9209 12.9494 13.2026 13.2116 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 7555 PWs) bands (ev): -19.3275 -19.3275 -19.2896 -19.2896 -11.5704 -11.5703 -11.2791 -11.2784 -11.2546 -11.2538 -11.0016 -11.0009 -10.8662 -10.8655 -10.7816 -10.7814 -10.5932 -10.5926 -10.5200 -10.5195 -5.9715 -5.9608 -5.8757 -5.8649 -4.1450 -4.1427 -3.9509 -3.9301 -3.9011 -3.8804 -3.8619 -3.8472 0.2527 0.2657 0.7798 0.7854 1.0967 1.0973 1.6996 1.7001 2.3306 2.3466 2.4478 2.4517 2.5728 2.5875 2.8949 2.8964 2.9919 3.0074 3.2001 3.2580 3.4316 3.4802 3.4928 3.5338 3.7566 3.7778 3.9040 3.9290 4.0592 4.0652 4.3036 4.3132 4.3874 4.4000 4.4632 4.4746 4.5037 4.5374 4.5473 4.5610 4.7014 4.7210 4.9287 4.9333 5.1551 5.1580 5.4129 5.4204 10.5533 10.5630 10.9345 10.9436 11.8177 11.8419 12.0562 12.0690 12.2140 12.2289 12.4002 12.4424 12.8924 12.9080 13.3133 13.3364 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811 0.1982 ( 7566 PWs) bands (ev): -19.3181 -19.3181 -19.2991 -19.2991 -11.5283 -11.5268 -11.4149 -11.4137 -11.1189 -11.1162 -11.0199 -11.0186 -10.8622 -10.8614 -10.8185 -10.8170 -10.5741 -10.5715 -10.5357 -10.5352 -5.9610 -5.9544 -5.8792 -5.8730 -4.1197 -4.1161 -3.9627 -3.9545 -3.9016 -3.8923 -3.8642 -3.8552 0.3247 0.3326 0.5458 0.5470 1.3523 1.3601 1.6127 1.6198 2.3755 2.3880 2.4766 2.4898 2.5879 2.5898 2.8135 2.8184 3.0653 3.0825 3.2474 3.2828 3.4342 3.4711 3.5015 3.5187 3.6988 3.7096 3.8356 3.8425 4.0999 4.1082 4.2071 4.2157 4.3268 4.3401 4.3993 4.4065 4.5755 4.5902 4.6349 4.6511 4.7738 4.7894 5.0124 5.0182 5.1228 5.1376 5.3147 5.3187 10.6409 10.6501 10.8420 10.8502 11.9235 11.9583 12.0888 12.0991 12.2058 12.2213 12.4307 12.4365 12.8723 12.8882 13.3119 13.3517 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 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 7551 PWs) bands (ev): -19.3259 -19.3259 -19.2885 -19.2885 -11.4438 -11.4438 -11.4318 -11.4315 -11.0617 -11.0617 -11.0614 -11.0611 -10.9969 -10.9969 -10.7963 -10.7963 -10.5540 -10.5540 -10.5513 -10.5502 -5.9786 -5.9786 -5.8505 -5.8505 -4.1673 -4.1671 -3.9134 -3.9134 -3.8886 -3.8885 -3.8470 -3.8470 0.4823 0.4823 0.4913 0.4940 1.4086 1.4098 1.4098 1.4098 2.4731 2.4731 2.5038 2.5038 2.5122 2.5162 2.6553 2.6553 3.1298 3.1298 3.1744 3.1744 3.4679 3.4679 3.5305 3.5436 3.8328 3.8328 3.9252 3.9283 3.9283 3.9323 4.3071 4.3071 4.4014 4.4053 4.4053 4.4136 4.6307 4.6307 4.6736 4.6800 4.6800 4.6924 5.0919 5.0919 5.0986 5.1110 5.4353 5.4353 10.6385 10.6592 10.6607 10.6607 11.9814 11.9814 12.0035 12.0039 12.3006 12.3588 12.3968 12.3968 12.8022 12.8022 13.7495 13.7495 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 0.0000 0.0000 0.0000 0.0000 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 0.5774 0.1982 ( 7557 PWs) bands (ev): -19.3166 -19.3166 -19.2979 -19.2979 -11.4391 -11.4317 -11.4276 -11.4215 -11.0869 -11.0816 -11.0709 -11.0687 -10.9474 -10.9474 -10.8473 -10.8472 -10.5498 -10.5473 -10.5403 -10.5398 -5.9740 -5.9711 -5.8549 -5.8543 -4.1492 -4.1436 -3.9141 -3.9138 -3.9126 -3.9120 -3.8500 -3.8489 0.4603 0.4609 0.4809 0.4911 1.4367 1.4474 1.4510 1.4609 2.4774 2.4783 2.4845 2.5023 2.5064 2.5098 2.7450 2.7454 2.9631 2.9751 3.2112 3.2207 3.4621 3.5027 3.5143 3.5624 3.7772 3.8095 3.8979 3.8997 4.0093 4.0486 4.1061 4.1106 4.3921 4.3944 4.4672 4.4676 4.6547 4.6801 4.7251 4.7688 4.9196 4.9279 4.9490 4.9502 5.1129 5.1153 5.2930 5.2946 10.5926 10.6039 10.6735 10.6854 12.1177 12.1207 12.1413 12.1542 12.1748 12.2096 12.5022 12.5191 12.9675 12.9693 13.3669 13.3700 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.5623 ev ! total energy = -406.95261630 Ry Harris-Foulkes estimate = -406.95261630 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -117.04635867 Ry hartree contribution = 106.37772515 Ry xc contribution = -112.12678403 Ry ewald contribution = -284.15719875 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 19 iterations Writing output data file BaAl2O4.save init_run : 10.83s CPU 6.15s WALL ( 1 calls) electrons : 403.51s CPU 280.55s WALL ( 1 calls) Called by init_run: wfcinit : 9.15s CPU 5.17s WALL ( 1 calls) potinit : 0.29s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 318.05s CPU 236.08s WALL ( 19 calls) sum_band : 75.86s CPU 39.24s WALL ( 19 calls) v_of_rho : 0.78s CPU 0.40s WALL ( 20 calls) v_h : 0.07s CPU 0.04s WALL ( 20 calls) v_xc : 0.70s CPU 0.36s WALL ( 20 calls) newd : 8.04s CPU 4.41s WALL ( 20 calls) mix_rho : 0.66s CPU 0.33s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.54s CPU 0.25s WALL ( 546 calls) cegterg : 313.53s CPU 233.74s WALL ( 266 calls) Called by sum_band: sum_band:bec : 7.15s CPU 3.61s WALL ( 266 calls) addusdens : 2.46s CPU 1.55s WALL ( 19 calls) Called by *egterg: h_psi : 230.82s CPU 155.70s WALL ( 1190 calls) s_psi : 6.08s CPU 4.33s WALL ( 1190 calls) g_psi : 0.08s CPU 0.05s WALL ( 910 calls) cdiaghg : 69.10s CPU 65.11s WALL ( 1176 calls) cegterg:over : 6.22s CPU 6.16s WALL ( 910 calls) cegterg:upda : 3.33s CPU 2.61s WALL ( 910 calls) cegterg:last : 1.05s CPU 1.08s WALL ( 266 calls) cdiaghg:chol : 2.58s CPU 2.46s WALL ( 1176 calls) cdiaghg:inve : 1.86s CPU 1.82s WALL ( 1176 calls) cdiaghg:para : 7.52s CPU 7.04s WALL ( 2352 calls) Called by h_psi: h_psi:vloc : 215.60s CPU 144.46s WALL ( 1190 calls) h_psi:vnl : 15.04s CPU 11.14s WALL ( 1190 calls) add_vuspsi : 7.19s CPU 5.24s WALL ( 1190 calls) General routines calbec : 13.01s CPU 8.53s WALL ( 1456 calls) fft : 2.99s CPU 1.51s WALL ( 604 calls) ffts : 0.41s CPU 0.22s WALL ( 156 calls) fftw : 269.90s CPU 171.91s WALL ( 314212 calls) interpolate : 1.02s CPU 0.51s WALL ( 156 calls) Parallel routines fft_scatter : 232.09s CPU 150.99s WALL ( 314972 calls) PWSCF : 7m 2.74s CPU 4m56.18s WALL This run was terminated on: 14:58:59 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=