Program PWSCF v.5.4.0 starts on 11Feb2017 at 5:42: 8 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 33 9 2348 1167 179 Max 53 34 10 2357 1183 184 Sum 1891 1189 349 84685 42305 6533 bravais-lattice index = 14 lattice parameter (alat) = 9.3163 a.u. unit-cell volume = 887.7711 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 9.316349 celldm(2)= 1.000000 celldm(3)= 1.267748 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 1.267748 ) 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 0.788800 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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. # 2 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 F 7.00 18.99840 F( 1.00) Al 3.00 26.98150 Al( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] 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 = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1972000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3944000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.1972000), wk = 0.0416667 k( 6) = ( 0.0000000 0.1924501 -0.3944000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.1972000), wk = 0.0416667 k( 9) = ( 0.0000000 0.3849002 -0.3944000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.1972000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.3944000), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.1972000), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.3944000), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.1972000), wk = 0.0833333 k( 18) = ( 0.1666667 0.4811252 -0.3944000), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.1972000), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.3944000), wk = 0.0138889 k( 22) = ( 0.0000000 0.1924501 -0.1972000), wk = 0.0416667 k( 23) = ( 0.0000000 0.3849002 -0.1972000), wk = 0.0416667 k( 24) = ( -0.1666667 0.4811252 -0.1972000), wk = 0.0833333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0416667 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0833333 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 22) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0416667 k( 23) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0416667 k( 24) = ( -0.1666667 0.5000000 -0.2500000), wk = 0.0833333 Dense grid: 84685 G-vectors FFT dimensions: ( 54, 54, 72) Smooth grid: 42305 G-vectors FFT dimensions: ( 45, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 312, 86) NL pseudopotentials 0.54 Mb ( 156, 228) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2357) G-vector shells 0.01 Mb ( 1096) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.64 Mb ( 312, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.60 Mb ( 228, 2, 86) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 71.99321, renormalised to 72.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 11.1 secs total energy = -453.50004649 Ry Harris-Foulkes estimate = -454.98477992 Ry estimated scf accuracy < 2.06151548 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-03, avg # of iterations = 2.2 total cpu time spent up to now is 18.9 secs total energy = -453.83162942 Ry Harris-Foulkes estimate = -454.82304245 Ry estimated scf accuracy < 2.05949381 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-03, avg # of iterations = 2.0 total cpu time spent up to now is 26.6 secs total energy = -454.29529866 Ry Harris-Foulkes estimate = -454.32556732 Ry estimated scf accuracy < 0.06572631 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-05, avg # of iterations = 2.5 total cpu time spent up to now is 34.7 secs total energy = -454.30751287 Ry Harris-Foulkes estimate = -454.31582111 Ry estimated scf accuracy < 0.02107009 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-05, avg # of iterations = 2.0 total cpu time spent up to now is 41.5 secs total energy = -454.31022528 Ry Harris-Foulkes estimate = -454.31098597 Ry estimated scf accuracy < 0.00150025 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-06, avg # of iterations = 3.2 total cpu time spent up to now is 49.3 secs total energy = -454.31048962 Ry Harris-Foulkes estimate = -454.31049030 Ry estimated scf accuracy < 0.00002068 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-08, avg # of iterations = 3.0 total cpu time spent up to now is 57.5 secs total energy = -454.31049630 Ry Harris-Foulkes estimate = -454.31049562 Ry estimated scf accuracy < 0.00000161 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-09, avg # of iterations = 2.0 total cpu time spent up to now is 64.4 secs total energy = -454.31049648 Ry Harris-Foulkes estimate = -454.31049648 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-11, avg # of iterations = 2.8 total cpu time spent up to now is 72.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5283 PWs) bands (ev): -20.1415 -20.1415 -19.5384 -19.5384 -19.5380 -19.5380 -18.4078 -18.4078 -17.8184 -17.8184 -17.3159 -17.3159 -17.3149 -17.3149 -17.0786 -17.0786 -17.0786 -17.0786 -3.8566 -3.8566 -2.7639 -2.7639 -2.7522 -2.7522 -2.1613 -2.1613 -1.6330 -1.6330 -1.4359 -1.4359 -1.4244 -1.4244 -1.3865 -1.3865 -0.7892 -0.7892 -0.4914 -0.4914 -0.4783 -0.4783 -0.3210 -0.3210 -0.3022 -0.3022 0.0829 0.0829 0.3996 0.3996 0.4033 0.4033 1.5108 1.5108 1.5140 1.5140 1.9505 1.9505 1.9555 1.9555 2.1048 2.1048 2.2719 2.2719 2.7569 2.7569 2.7894 2.7894 2.7921 2.7921 2.9680 2.9680 2.9913 2.9913 3.8042 3.8042 5.6141 5.6141 10.0089 10.0089 11.7865 11.7865 11.8080 11.8080 12.4314 12.4314 12.4390 12.4390 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 0.0000 0.0000 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 0.1972 ( 5313 PWs) bands (ev): -20.1290 -20.1290 -19.5384 -19.5380 -19.5364 -19.5360 -18.4812 -18.4812 -17.7539 -17.7539 -17.3504 -17.3493 -17.3039 -17.3028 -17.0918 -17.0918 -17.0453 -17.0453 -3.8580 -3.8579 -2.7873 -2.7754 -2.7397 -2.7272 -2.4056 -2.4037 -1.6803 -1.6701 -1.5047 -1.4932 -1.1788 -1.1685 -1.0831 -1.0712 -0.7753 -0.7720 -0.5058 -0.4911 -0.4162 -0.4063 -0.3939 -0.3860 -0.2811 -0.2718 -0.0907 -0.0611 0.2797 0.2822 0.5097 0.5136 1.5385 1.5402 1.5509 1.5521 1.8053 1.8156 1.8360 1.8379 2.1492 2.1553 2.1571 2.1581 2.6319 2.6322 2.7349 2.7606 2.7705 2.7933 2.9176 2.9445 3.0885 3.1096 4.2509 4.2514 5.4918 5.4937 9.9490 9.9491 11.7678 11.7895 11.7973 11.8179 12.4335 12.4406 12.4459 12.4549 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 0.0000 0.0000 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 0.0000-0.3944 ( 5294 PWs) bands (ev): -20.1160 -20.1160 -19.5364 -19.5364 -19.5360 -19.5360 -18.5444 -18.5444 -17.6999 -17.6999 -17.3413 -17.3413 -17.3403 -17.3403 -17.0555 -17.0555 -17.0555 -17.0555 -3.8602 -3.8602 -2.7646 -2.7646 -2.7521 -2.7521 -2.5736 -2.5736 -1.6373 -1.6373 -1.2785 -1.2785 -1.2687 -1.2687 -1.0494 -1.0494 -0.6761 -0.6761 -0.4430 -0.4430 -0.4371 -0.4371 -0.3722 -0.3722 -0.3518 -0.3518 0.0783 0.0783 0.0939 0.0939 0.8918 0.8918 1.0794 1.0794 1.4892 1.4892 1.4921 1.4921 2.1039 2.1039 2.1106 2.1106 2.1657 2.1657 2.5767 2.5767 2.7352 2.7352 2.7594 2.7594 3.0408 3.0408 3.0644 3.0644 4.6932 4.6932 5.2753 5.2753 9.8890 9.8890 11.7784 11.7784 11.7993 11.7993 12.4476 12.4476 12.4560 12.4560 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 0.0000 0.0000 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 ( 5312 PWs) bands (ev): -20.0971 -20.0971 -19.5686 -19.5683 -19.5562 -19.5560 -18.3595 -18.3594 -17.7782 -17.7782 -17.3763 -17.3763 -17.3195 -17.3194 -17.1253 -17.1253 -17.0789 -17.0789 -3.8863 -3.8849 -2.8922 -2.8876 -2.6422 -2.6415 -1.9964 -1.9949 -1.7018 -1.6950 -1.5482 -1.5377 -1.2431 -1.2379 -1.1603 -1.1551 -0.6828 -0.6795 -0.5556 -0.5520 -0.4413 -0.4341 -0.3754 -0.3728 -0.2946 -0.2928 0.2118 0.2136 0.3783 0.3814 0.4081 0.4119 1.3298 1.3311 1.4676 1.4697 1.8895 1.8929 1.9154 1.9198 2.0347 2.0359 2.2267 2.2365 2.4430 2.4450 2.6889 2.7104 2.7169 2.7348 2.8388 2.8440 2.9558 2.9580 4.3281 4.3283 5.7988 5.7991 10.2565 10.2584 11.3969 11.4115 11.5193 11.5374 12.2265 12.2327 12.3727 12.3753 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 0.0000 0.0000 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 0.1972 ( 5309 PWs) bands (ev): -20.0857 -20.0856 -19.5663 -19.5661 -19.5555 -19.5553 -18.4294 -18.4294 -17.7169 -17.7169 -17.4020 -17.4014 -17.3228 -17.3222 -17.1193 -17.1193 -17.0588 -17.0588 -3.8811 -3.8800 -2.9035 -2.8988 -2.6620 -2.6585 -2.2470 -2.2420 -1.6429 -1.6279 -1.4666 -1.4526 -1.1122 -1.1006 -0.9552 -0.9439 -0.6679 -0.6651 -0.5387 -0.5305 -0.4355 -0.4236 -0.3836 -0.3789 -0.2622 -0.2506 -0.1762 -0.1556 0.4284 0.4373 0.4581 0.4647 1.2985 1.3025 1.6322 1.6337 1.7480 1.7571 1.8907 1.9004 2.0806 2.0879 2.1246 2.1324 2.4265 2.4276 2.5762 2.5896 2.7280 2.7327 2.7750 2.7951 3.0377 3.0503 4.6184 4.6188 5.7087 5.7103 10.2009 10.2025 11.3064 11.3207 11.5362 11.5530 12.2938 12.3013 12.3976 12.4038 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 0.0000 0.0000 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 0.1925-0.3944 ( 5334 PWs) bands (ev): -20.0739 -20.0738 -19.5658 -19.5656 -19.5529 -19.5527 -18.4901 -18.4901 -17.6664 -17.6663 -17.4073 -17.4072 -17.3486 -17.3485 -17.0963 -17.0963 -17.0517 -17.0517 -3.8784 -3.8774 -2.8947 -2.8903 -2.7181 -2.7134 -2.3751 -2.3684 -1.5792 -1.5664 -1.2813 -1.2767 -1.1708 -1.1642 -0.8974 -0.8940 -0.5791 -0.5761 -0.5375 -0.5318 -0.4296 -0.4279 -0.3668 -0.3494 -0.3090 -0.2909 -0.1127 -0.1083 0.0435 0.0493 0.9069 0.9176 1.2071 1.2172 1.4844 1.4926 1.5596 1.5678 1.9690 1.9824 2.0342 2.0363 2.1292 2.1446 2.4570 2.4623 2.4758 2.4800 2.7070 2.7098 2.8967 2.9021 3.0215 3.0225 4.9420 4.9421 5.5494 5.5494 10.1424 10.1433 11.3163 11.3243 11.5165 11.5270 12.2875 12.2967 12.3981 12.4039 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 0.0000 0.0000 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 ( 5312 PWs) bands (ev): -19.9779 -19.9778 -19.6642 -19.6640 -19.5872 -19.5870 -18.2383 -18.2383 -17.6907 -17.6906 -17.4973 -17.4972 -17.3301 -17.3298 -17.2486 -17.2484 -17.0792 -17.0792 -3.8897 -3.8880 -3.0987 -3.0942 -2.4466 -2.4458 -1.7798 -1.7765 -1.6935 -1.6908 -1.5828 -1.5797 -1.0558 -1.0529 -0.9056 -0.9002 -0.7696 -0.7659 -0.4786 -0.4675 -0.3353 -0.3246 -0.2220 -0.2114 -0.1021 -0.0976 0.3332 0.3436 0.4294 0.4410 0.6030 0.6057 0.9801 0.9845 1.3296 1.3372 1.5605 1.5649 1.6601 1.6611 1.8415 1.8541 1.9498 1.9637 2.1303 2.1336 2.4501 2.4572 2.6422 2.6692 2.7281 2.7457 2.9606 2.9620 5.2744 5.2749 6.1330 6.1334 10.5680 10.5729 10.8335 10.8421 11.1232 11.1388 11.8067 11.8148 12.2911 12.2945 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 0.0000 0.0000 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 0.1972 ( 5291 PWs) bands (ev): -19.9694 -19.9693 -19.6603 -19.6601 -19.5854 -19.5852 -18.2995 -18.2995 -17.6524 -17.6523 -17.5140 -17.5138 -17.3390 -17.3388 -17.2287 -17.2287 -17.0615 -17.0615 -3.8749 -3.8734 -3.1131 -3.1089 -2.4899 -2.4870 -1.9307 -1.9205 -1.7536 -1.7391 -1.2987 -1.2878 -1.0582 -1.0536 -0.8845 -0.8688 -0.7360 -0.7265 -0.4363 -0.4248 -0.3330 -0.3191 -0.1766 -0.1636 -0.1127 -0.1031 0.0260 0.0318 0.3520 0.3598 0.6574 0.6689 0.9749 0.9862 1.5032 1.5096 1.5812 1.5902 1.7533 1.7578 1.7866 1.7950 2.0260 2.0324 2.0732 2.0812 2.4112 2.4213 2.5275 2.5451 2.6834 2.6856 2.9994 3.0056 5.3695 5.3700 6.1326 6.1334 10.5037 10.5127 10.6932 10.6950 11.1681 11.1805 11.9283 11.9362 12.3199 12.3246 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 0.0000 0.0000 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 0.3849-0.3944 ( 5306 PWs) bands (ev): -19.9608 -19.9607 -19.6573 -19.6571 -19.5824 -19.5822 -18.3536 -18.3536 -17.6414 -17.6414 -17.4956 -17.4955 -17.3636 -17.3634 -17.2080 -17.2079 -17.0443 -17.0443 -3.8657 -3.8643 -3.1120 -3.1077 -2.5528 -2.5489 -2.0244 -2.0148 -1.6587 -1.6478 -1.2554 -1.2486 -0.9717 -0.9668 -0.8004 -0.7984 -0.6138 -0.6011 -0.5789 -0.5653 -0.4014 -0.3923 -0.3362 -0.3255 -0.1026 -0.0973 0.0949 0.1003 0.1648 0.1742 0.8326 0.8515 1.1645 1.1713 1.4392 1.4460 1.5130 1.5222 1.7837 1.7914 1.8800 1.8831 1.9352 1.9463 2.0366 2.0463 2.2643 2.2686 2.5894 2.5916 2.7307 2.7364 2.9652 2.9666 5.5221 5.5223 6.0600 6.0600 10.5363 10.5395 10.6036 10.6095 11.1658 11.1774 11.9442 11.9559 12.2637 12.2679 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 0.0000 0.0000 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 ( 5280 PWs) bands (ev): -19.8456 -19.8456 -19.7859 -19.7859 -19.6013 -19.6013 -18.1525 -18.1525 -17.6966 -17.6966 -17.4659 -17.4659 -17.3937 -17.3937 -17.3188 -17.3188 -17.0793 -17.0793 -3.8652 -3.8652 -3.1893 -3.1893 -2.3582 -2.3582 -1.8359 -1.8359 -1.5770 -1.5770 -1.5181 -1.5181 -1.2387 -1.2387 -0.6932 -0.6932 -0.5738 -0.5738 -0.5453 -0.5453 -0.2513 -0.2513 -0.1495 -0.1495 0.2298 0.2298 0.3144 0.3144 0.5810 0.5810 0.8843 0.8843 0.9441 0.9441 0.9554 0.9554 1.2217 1.2217 1.4886 1.4886 1.5763 1.5763 1.7787 1.7787 2.1114 2.1114 2.3607 2.3607 2.6674 2.6674 2.6940 2.6940 2.9709 2.9709 5.9223 5.9223 6.1529 6.1529 10.1722 10.1722 10.9629 10.9629 11.0440 11.0440 11.7355 11.7355 12.3585 12.3585 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 0.0000 0.0000 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 0.1972 ( 5298 PWs) bands (ev): -19.8430 -19.8430 -19.7770 -19.7770 -19.5987 -19.5986 -18.2073 -18.2073 -17.7105 -17.7103 -17.4392 -17.4390 -17.3566 -17.3566 -17.3467 -17.3464 -17.0579 -17.0579 -3.8489 -3.8488 -3.2001 -3.1998 -2.4010 -2.4003 -1.8642 -1.8551 -1.6205 -1.6110 -1.4359 -1.4293 -1.1774 -1.1722 -0.7500 -0.7335 -0.6098 -0.5961 -0.4110 -0.4090 -0.3508 -0.3450 -0.1966 -0.1935 0.2036 0.2180 0.3059 0.3066 0.5755 0.5982 0.6708 0.6974 0.9806 0.9985 1.0485 1.0501 1.2276 1.2309 1.5167 1.5203 1.7292 1.7371 1.9517 1.9560 1.9684 1.9843 2.3581 2.3689 2.5155 2.5314 2.6883 2.6928 2.9673 2.9731 5.9134 5.9139 6.2138 6.2141 10.1908 10.1957 10.7478 10.7499 11.0834 11.0879 11.8409 11.8457 12.2903 12.2918 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 0.0000 0.0000 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 = 0.0000-0.5774-0.3944 ( 5296 PWs) bands (ev): -19.8404 -19.8404 -19.7679 -19.7679 -19.5959 -19.5959 -18.2563 -18.2563 -17.7269 -17.7269 -17.4067 -17.4067 -17.3771 -17.3771 -17.3214 -17.3214 -17.0409 -17.0409 -3.8325 -3.8325 -3.2108 -3.2108 -2.4458 -2.4458 -1.7956 -1.7956 -1.7309 -1.7309 -1.3331 -1.3331 -1.1306 -1.1306 -0.6843 -0.6843 -0.6259 -0.6259 -0.5438 -0.5438 -0.3934 -0.3934 -0.1448 -0.1448 0.2797 0.2797 0.2952 0.2952 0.4535 0.4535 0.6246 0.6246 0.9610 0.9610 1.0519 1.0519 1.4366 1.4366 1.6810 1.6810 1.8373 1.8373 1.8659 1.8659 1.9389 1.9389 2.2156 2.2156 2.4991 2.4991 2.7219 2.7219 2.9382 2.9382 5.9139 5.9139 6.2657 6.2657 10.3201 10.3201 10.4461 10.4461 11.1297 11.1297 11.9737 11.9737 12.2396 12.2396 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 0.0000 0.0000 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 ( 5305 PWs) bands (ev): -20.0153 -20.0153 -19.6156 -19.6154 -19.5965 -19.5964 -18.2734 -18.2734 -17.7074 -17.7073 -17.4727 -17.4726 -17.3427 -17.3426 -17.1852 -17.1851 -17.0911 -17.0911 -3.8825 -3.8806 -3.0747 -3.0694 -2.4834 -2.4827 -1.7721 -1.7671 -1.7334 -1.7258 -1.6123 -1.6061 -1.0036 -0.9975 -0.9862 -0.9847 -0.7875 -0.7841 -0.5379 -0.5357 -0.3581 -0.3467 -0.2496 -0.2466 -0.1876 -0.1815 0.3304 0.3345 0.3641 0.3673 0.5457 0.5461 1.0604 1.0623 1.3879 1.3899 1.6830 1.6843 1.7687 1.7704 1.8872 1.8891 2.0904 2.0996 2.2036 2.2063 2.5221 2.5395 2.6018 2.6269 2.7943 2.7972 2.8824 2.8829 5.0195 5.0198 6.0619 6.0622 10.6307 10.6323 10.9370 10.9394 11.1019 11.1077 12.0063 12.0077 12.2173 12.2198 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 0.0000 0.0000 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 0.1972 ( 5295 PWs) bands (ev): -20.0058 -20.0058 -19.6143 -19.6142 -19.5929 -19.5928 -18.3373 -18.3373 -17.6551 -17.6551 -17.4954 -17.4951 -17.3527 -17.3524 -17.1720 -17.1719 -17.0711 -17.0711 -3.8735 -3.8718 -3.0738 -3.0685 -2.5384 -2.5355 -2.0330 -2.0259 -1.6562 -1.6427 -1.3921 -1.3812 -0.9723 -0.9649 -0.8618 -0.8534 -0.7379 -0.7243 -0.4953 -0.4912 -0.4294 -0.4207 -0.3054 -0.2964 -0.2266 -0.2176 0.0040 0.0098 0.4177 0.4307 0.6616 0.6685 1.0986 1.1058 1.4939 1.5026 1.6155 1.6297 1.7668 1.7803 1.9234 1.9284 2.0712 2.0850 2.1984 2.2061 2.4497 2.4627 2.5864 2.5955 2.6784 2.6907 2.9506 2.9596 5.1807 5.1810 6.0098 6.0110 10.5567 10.5583 10.8851 10.8956 11.1218 11.1334 12.0619 12.0634 12.1983 12.2027 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 0.0000 0.0000 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 0.2887-0.3944 ( 5314 PWs) bands (ev): -19.9962 -19.9961 -19.6131 -19.6129 -19.5892 -19.5891 -18.3933 -18.3933 -17.6123 -17.6122 -17.5119 -17.5119 -17.3699 -17.3698 -17.1478 -17.1477 -17.0598 -17.0598 -3.8644 -3.8628 -3.0732 -3.0681 -2.6088 -2.6047 -2.1064 -2.0979 -1.6018 -1.5894 -1.3016 -1.2984 -0.9250 -0.9215 -0.8007 -0.7993 -0.6546 -0.6518 -0.5136 -0.5134 -0.4677 -0.4643 -0.3305 -0.3298 -0.2644 -0.2602 0.0644 0.0647 0.0911 0.0916 0.9063 0.9166 1.1735 1.1830 1.4751 1.4866 1.6503 1.6524 1.6948 1.6962 1.9084 1.9084 2.0796 2.0827 2.2480 2.2496 2.2642 2.2734 2.5801 2.5863 2.7412 2.7524 2.9456 2.9473 5.3583 5.3584 5.9345 5.9345 10.4906 10.4908 10.8323 10.8358 11.1534 11.1607 12.1118 12.1161 12.1869 12.1890 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 0.0000 0.0000 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 ( 5299 PWs) bands (ev): -19.8797 -19.8797 -19.7213 -19.7212 -19.6320 -19.6319 -18.1562 -18.1562 -17.6508 -17.6508 -17.5371 -17.5370 -17.4216 -17.4215 -17.2359 -17.2358 -17.1053 -17.1053 -3.8035 -3.8017 -3.2762 -3.2726 -2.3438 -2.3428 -1.7872 -1.7844 -1.6618 -1.6603 -1.5307 -1.5287 -1.1541 -1.1515 -0.7200 -0.7122 -0.6164 -0.6087 -0.4944 -0.4808 -0.2553 -0.2473 -0.1714 -0.1664 0.0931 0.0957 0.3467 0.3519 0.4636 0.4688 0.7732 0.7755 0.9536 0.9554 1.2073 1.2127 1.3343 1.3378 1.4530 1.4551 1.6699 1.6733 1.8349 1.8418 2.0863 2.0879 2.3783 2.3856 2.5773 2.5915 2.7026 2.7094 2.8621 2.8637 5.8136 5.8141 6.2368 6.2370 10.3079 10.3108 10.8905 10.8996 10.9822 10.9926 11.8460 11.8507 12.1686 12.1731 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 0.0000 0.0000 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 0.1972 ( 5290 PWs) bands (ev): -19.8741 -19.8740 -19.7169 -19.7167 -19.6280 -19.6279 -18.2117 -18.2117 -17.6551 -17.6550 -17.5314 -17.5313 -17.4098 -17.4096 -17.2243 -17.2243 -17.0858 -17.0857 -3.7889 -3.7873 -3.2781 -3.2746 -2.4002 -2.3981 -1.8127 -1.8105 -1.6918 -1.6831 -1.3559 -1.3511 -1.2544 -1.2487 -0.6897 -0.6754 -0.6157 -0.6067 -0.3737 -0.3690 -0.2913 -0.2831 -0.1797 -0.1704 -0.0621 -0.0502 0.2628 0.2676 0.4983 0.5109 0.7598 0.7748 0.9108 0.9218 1.1059 1.1197 1.4916 1.5006 1.5683 1.5840 1.7658 1.7739 1.9217 1.9293 2.0058 2.0155 2.3903 2.4080 2.4647 2.4788 2.5909 2.6010 2.8948 2.9012 5.8355 5.8361 6.2659 6.2665 10.3240 10.3309 10.7671 10.7712 10.9650 10.9715 11.8762 11.8793 12.1933 12.1984 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 0.0000 0.0000 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 0.4811-0.3944 ( 5280 PWs) bands (ev): -19.8684 -19.8683 -19.7128 -19.7127 -19.6233 -19.6232 -18.2612 -18.2612 -17.6703 -17.6703 -17.5210 -17.5210 -17.3986 -17.3985 -17.2089 -17.2089 -17.0693 -17.0693 -3.7769 -3.7752 -3.2763 -3.2727 -2.4617 -2.4591 -1.8037 -1.7912 -1.6700 -1.6547 -1.3561 -1.3436 -1.2223 -1.2140 -0.6209 -0.6163 -0.5781 -0.5763 -0.4842 -0.4761 -0.3703 -0.3646 -0.2521 -0.2493 -0.0133 -0.0029 0.2878 0.2932 0.4415 0.4451 0.7732 0.7871 0.9253 0.9367 1.1611 1.1745 1.4956 1.5099 1.7158 1.7314 1.8641 1.8723 1.9189 1.9243 1.9854 1.9926 2.1874 2.1917 2.4374 2.4418 2.6594 2.6664 2.8606 2.8625 5.8947 5.8948 6.2523 6.2523 10.4524 10.4588 10.5633 10.5702 10.9750 10.9838 11.7813 11.7853 12.2645 12.2672 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 0.0000 0.0000 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 ( 5322 PWs) bands (ev): -19.7695 -19.7692 -19.7692 -19.7692 -19.6965 -19.6965 -18.1057 -18.1057 -17.5945 -17.5945 -17.5937 -17.5937 -17.4869 -17.4869 -17.1688 -17.1688 -17.1687 -17.1687 -3.5647 -3.5622 -3.5622 -3.5595 -2.2899 -2.2899 -1.7309 -1.7309 -1.6629 -1.6576 -1.6576 -1.6528 -1.0391 -1.0391 -0.5614 -0.5614 -0.5448 -0.5376 -0.5376 -0.5364 -0.2116 -0.2085 -0.1918 -0.1918 0.2320 0.2411 0.2411 0.2429 0.3588 0.3588 0.8092 0.8092 1.2009 1.2049 1.2049 1.2109 1.3496 1.3496 1.4137 1.4137 1.4271 1.4366 1.7814 1.7814 2.1373 2.1393 2.1409 2.1409 2.6564 2.6564 2.6623 2.6663 2.7301 2.7301 6.1852 6.1852 6.1852 6.1859 10.2142 10.2142 10.8661 10.8794 10.8854 10.8854 11.9807 11.9807 12.3010 12.3042 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 0.0000 0.0000 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 0.1972 ( 5304 PWs) bands (ev): -19.7684 -19.7682 -19.7662 -19.7660 -19.6865 -19.6865 -18.1581 -18.1581 -17.6268 -17.6260 -17.5980 -17.5973 -17.4419 -17.4419 -17.1670 -17.1668 -17.1385 -17.1383 -3.5667 -3.5664 -3.5387 -3.5383 -2.3536 -2.3529 -1.7019 -1.6981 -1.6815 -1.6791 -1.5112 -1.5091 -1.2613 -1.2549 -0.5441 -0.5398 -0.5338 -0.5322 -0.2875 -0.2786 -0.2533 -0.2522 -0.1996 -0.1839 -0.1149 -0.0985 0.3420 0.3494 0.3535 0.3710 0.8576 0.8578 0.9867 1.0003 1.1080 1.1209 1.4372 1.4426 1.5611 1.5732 1.7025 1.7136 1.8241 1.8250 2.0405 2.0414 2.2159 2.2197 2.4861 2.4892 2.5719 2.5787 2.7861 2.7924 6.1901 6.1907 6.2035 6.2038 10.3920 10.3932 10.6449 10.6553 10.8540 10.8645 11.7597 11.7612 12.3839 12.3885 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 0.0000 0.0000 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 0.5774-0.3944 ( 5262 PWs) bands (ev): -19.7653 -19.7651 -19.7650 -19.7650 -19.6763 -19.6763 -18.2053 -18.2053 -17.6300 -17.6300 -17.6292 -17.6292 -17.4024 -17.4024 -17.1370 -17.1370 -17.1368 -17.1368 -3.5460 -3.5436 -3.5436 -3.5409 -2.4142 -2.4142 -1.6169 -1.6169 -1.5534 -1.5464 -1.5464 -1.5407 -1.4054 -1.4054 -0.5577 -0.5577 -0.5546 -0.5544 -0.3632 -0.3558 -0.3501 -0.3501 -0.1302 -0.1302 0.1339 0.1505 0.1646 0.1646 0.3569 0.3569 0.8857 0.8857 0.9780 0.9780 0.9893 0.9989 1.6756 1.6756 1.6809 1.6999 1.7517 1.7517 1.8751 1.8751 2.0443 2.0443 2.1828 2.1997 2.1997 2.2070 2.7013 2.7013 2.7032 2.7127 6.2089 6.2090 6.2091 6.2091 10.6296 10.6409 10.6409 10.6414 10.6493 10.6493 11.4693 11.4693 12.6293 12.6347 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 0.0000 0.0000 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 0.1925-0.1972 ( 5309 PWs) bands (ev): -20.0857 -20.0856 -19.5680 -19.5678 -19.5537 -19.5535 -18.4295 -18.4295 -17.7178 -17.7178 -17.3963 -17.3957 -17.3269 -17.3262 -17.1238 -17.1238 -17.0550 -17.0550 -3.8832 -3.8820 -2.8839 -2.8791 -2.6754 -2.6730 -2.2653 -2.2611 -1.5900 -1.5773 -1.4930 -1.4827 -1.1079 -1.0954 -0.9539 -0.9420 -0.6405 -0.6379 -0.5369 -0.5279 -0.5027 -0.4914 -0.4147 -0.4058 -0.2248 -0.2068 -0.1954 -0.1919 0.4331 0.4430 0.5122 0.5165 1.3851 1.3885 1.5126 1.5153 1.7367 1.7491 1.8734 1.8808 2.1149 2.1165 2.1215 2.1319 2.4249 2.4256 2.5662 2.5777 2.7458 2.7519 2.7993 2.8221 3.0159 3.0318 4.6266 4.6270 5.6988 5.7004 10.1987 10.1999 11.4317 11.4388 11.4799 11.4811 12.2147 12.2215 12.3798 12.3822 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 0.0000 0.0000 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 0.3849-0.1972 ( 5291 PWs) bands (ev): -19.9694 -19.9693 -19.6613 -19.6611 -19.5843 -19.5841 -18.2998 -18.2998 -17.6611 -17.6610 -17.4954 -17.4951 -17.3437 -17.3434 -17.2388 -17.2388 -17.0565 -17.0565 -3.8805 -3.8789 -3.0968 -3.0921 -2.4988 -2.4963 -1.9940 -1.9863 -1.6008 -1.5905 -1.4332 -1.4236 -0.9803 -0.9781 -0.8392 -0.8274 -0.6081 -0.5936 -0.5585 -0.5482 -0.4610 -0.4503 -0.3252 -0.3209 -0.1350 -0.1327 0.0973 0.1033 0.5212 0.5318 0.7486 0.7583 1.1464 1.1502 1.2769 1.2834 1.4691 1.4805 1.6785 1.6792 1.8740 1.8789 1.9917 2.0044 2.1148 2.1251 2.3873 2.3985 2.5954 2.6149 2.7182 2.7228 2.9579 2.9661 5.4198 5.4202 6.0708 6.0720 10.5250 10.5282 10.8814 10.8865 11.0654 11.0757 11.7898 11.7998 12.2584 12.2616 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 0.0000 0.0000 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 0.4811-0.1972 ( 5290 PWs) bands (ev): -19.8740 -19.8739 -19.7173 -19.7172 -19.6276 -19.6275 -18.2118 -18.2117 -17.6596 -17.6595 -17.5218 -17.5216 -17.4135 -17.4133 -17.2278 -17.2278 -17.0837 -17.0837 -3.7916 -3.7898 -3.2735 -3.2698 -2.4032 -2.4011 -1.8318 -1.8211 -1.6552 -1.6445 -1.4196 -1.4090 -1.2010 -1.1965 -0.6828 -0.6714 -0.5542 -0.5445 -0.4243 -0.4190 -0.3663 -0.3588 -0.2614 -0.2545 0.0546 0.0585 0.2236 0.2322 0.5333 0.5467 0.8566 0.8613 0.9242 0.9347 1.1404 1.1521 1.3254 1.3287 1.5644 1.5706 1.8056 1.8109 1.9162 1.9235 2.0127 2.0234 2.3820 2.3960 2.4768 2.4847 2.6289 2.6341 2.8747 2.8819 5.8741 5.8744 6.2214 6.2222 10.3899 10.3937 10.7359 10.7443 10.9502 10.9644 11.8571 11.8647 12.1459 12.1482 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 0.0000 0.0000 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 3.4283 ev ! total energy = -454.31049649 Ry Harris-Foulkes estimate = -454.31049649 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -216.57823092 Ry hartree contribution = 155.07646349 Ry xc contribution = -94.41123913 Ry ewald contribution = -298.39748993 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file AlF3.save init_run : 5.36s CPU 2.83s WALL ( 1 calls) electrons : 127.86s CPU 67.99s WALL ( 1 calls) Called by init_run: wfcinit : 4.55s CPU 2.36s WALL ( 1 calls) potinit : 0.16s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 108.60s CPU 57.66s WALL ( 9 calls) sum_band : 16.98s CPU 9.03s WALL ( 9 calls) v_of_rho : 0.10s CPU 0.05s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.09s CPU 0.05s WALL ( 10 calls) newd : 2.22s CPU 1.25s WALL ( 10 calls) mix_rho : 0.07s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.19s WALL ( 456 calls) cegterg : 105.47s CPU 56.05s WALL ( 216 calls) Called by sum_band: sum_band:bec : 3.12s CPU 1.60s WALL ( 216 calls) addusdens : 0.71s CPU 0.46s WALL ( 9 calls) Called by *egterg: h_psi : 68.22s CPU 36.13s WALL ( 775 calls) s_psi : 6.12s CPU 3.16s WALL ( 775 calls) g_psi : 0.11s CPU 0.06s WALL ( 535 calls) cdiaghg : 23.04s CPU 12.48s WALL ( 751 calls) cegterg:over : 4.73s CPU 2.49s WALL ( 535 calls) cegterg:upda : 2.79s CPU 1.48s WALL ( 535 calls) cegterg:last : 1.11s CPU 0.64s WALL ( 216 calls) cdiaghg:chol : 1.35s CPU 0.71s WALL ( 751 calls) cdiaghg:inve : 0.86s CPU 0.45s WALL ( 751 calls) cdiaghg:para : 1.54s CPU 0.85s WALL ( 1502 calls) Called by h_psi: h_psi:vloc : 54.56s CPU 29.09s WALL ( 775 calls) h_psi:vnl : 13.44s CPU 6.93s WALL ( 775 calls) add_vuspsi : 7.70s CPU 3.94s WALL ( 775 calls) General routines calbec : 7.83s CPU 4.07s WALL ( 991 calls) fft : 0.28s CPU 0.14s WALL ( 294 calls) ffts : 0.04s CPU 0.03s WALL ( 76 calls) fftw : 60.96s CPU 32.49s WALL ( 241256 calls) interpolate : 0.11s CPU 0.06s WALL ( 76 calls) Parallel routines fft_scatter : 29.66s CPU 15.64s WALL ( 241626 calls) PWSCF : 2m16.73s CPU 1m15.76s WALL This run was terminated on: 5:43:24 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=