Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:19:37 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 36 processors 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 Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 106 39 11 9245 2091 307 Max 108 40 12 9251 2114 315 Sum 3853 1417 397 332903 75607 11191 bravais-lattice index = 14 lattice parameter (alat) = 7.9935 a.u. unit-cell volume = 766.4995 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 2 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 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)= 7.993541 celldm(2)= 1.000000 celldm(3)= 1.732861 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 1.732861 ) 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 0.577080 ) PseudoPot. # 1 for Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential Be 4.00 9.01220 Be( 1.00) Ti 12.00 47.86700 Ti( 1.00) 24 Sym. Ops., with 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -1 0 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 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 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 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 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] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 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 0.1923602), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1923602), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1923602), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1923602), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1923602), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1923602), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1923602), 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: 332903 G-vectors FFT dimensions: ( 75, 75, 135) Smooth grid: 75607 G-vectors FFT dimensions: ( 45, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 528, 72) NL pseudopotentials 0.81 Mb ( 264, 202) Each V/rho on FFT grid 0.34 Mb ( 22500) Each G-vector array 0.07 Mb ( 9248) G-vector shells 0.03 Mb ( 4375) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.32 Mb ( 528, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.44 Mb ( 202, 2, 72) Arrays for rho mixing 2.75 Mb ( 22500, 8) Initial potential from superposition of free atoms starting charge 59.88621, renormalised to 60.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 2.5 secs per-process dynamical memory: 43.3 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.22E-04, avg # of iterations = 2.2 total cpu time spent up to now is 11.6 secs total energy = -468.35181640 Ry Harris-Foulkes estimate = -468.76347048 Ry estimated scf accuracy < 0.55341387 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-04, avg # of iterations = 4.8 total cpu time spent up to now is 16.6 secs total energy = -468.29868482 Ry Harris-Foulkes estimate = -468.93797661 Ry estimated scf accuracy < 1.60573837 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-04, avg # of iterations = 3.9 total cpu time spent up to now is 20.8 secs total energy = -468.42997242 Ry Harris-Foulkes estimate = -468.73880951 Ry estimated scf accuracy < 1.75254631 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-04, avg # of iterations = 3.1 total cpu time spent up to now is 24.3 secs total energy = -468.61121872 Ry Harris-Foulkes estimate = -468.64374756 Ry estimated scf accuracy < 0.19861233 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-04, avg # of iterations = 2.2 total cpu time spent up to now is 27.3 secs total energy = -468.62042818 Ry Harris-Foulkes estimate = -468.62355297 Ry estimated scf accuracy < 0.02414517 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-05, avg # of iterations = 4.1 total cpu time spent up to now is 31.1 secs total energy = -468.62213642 Ry Harris-Foulkes estimate = -468.62250142 Ry estimated scf accuracy < 0.00225451 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-06, avg # of iterations = 4.6 total cpu time spent up to now is 35.0 secs total energy = -468.62235110 Ry Harris-Foulkes estimate = -468.62240569 Ry estimated scf accuracy < 0.00035690 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.95E-07, avg # of iterations = 2.6 total cpu time spent up to now is 38.3 secs total energy = -468.62238140 Ry Harris-Foulkes estimate = -468.62238805 Ry estimated scf accuracy < 0.00003629 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-08, avg # of iterations = 3.7 total cpu time spent up to now is 42.2 secs total energy = -468.62238993 Ry Harris-Foulkes estimate = -468.62239026 Ry estimated scf accuracy < 0.00000112 Ry iteration # 10 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-09, avg # of iterations = 3.6 total cpu time spent up to now is 46.5 secs total energy = -468.62239038 Ry Harris-Foulkes estimate = -468.62239041 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-10, avg # of iterations = 3.3 total cpu time spent up to now is 50.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9459 PWs) bands (ev): -91.2183 -91.2183 -91.2183 -91.2183 -91.0888 -91.0888 -91.0848 -91.0848 -90.9074 -90.9074 -90.9032 -90.9032 -90.4233 -90.4233 -90.4231 -90.4231 -90.4000 -90.4000 -90.4000 -90.4000 -90.4000 -90.4000 -90.4000 -90.4000 -47.6281 -47.6281 -24.4352 -24.4352 -23.8207 -23.8207 -23.7463 -23.7463 -1.4199 -1.4199 0.3942 0.3942 1.1611 1.1611 5.2720 5.2720 5.2726 5.2726 5.4207 5.4207 5.6667 5.6667 5.6744 5.6744 5.7653 5.7653 5.7678 5.7678 5.8069 5.8069 5.8154 5.8154 6.7918 6.7918 8.3819 8.3819 8.3823 8.3823 11.4120 11.4120 11.4275 11.4275 11.7757 11.7757 11.9799 11.9799 12.3169 12.3169 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 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 0.1924 ( 9472 PWs) bands (ev): -91.2183 -91.2183 -91.2183 -91.2183 -91.0888 -91.0888 -91.0848 -91.0848 -90.9074 -90.9074 -90.9032 -90.9032 -90.4233 -90.4233 -90.4231 -90.4231 -90.4000 -90.4000 -90.4000 -90.4000 -90.4000 -90.4000 -90.4000 -90.4000 -47.6281 -47.6281 -24.4352 -24.4352 -23.8207 -23.8207 -23.7463 -23.7463 -1.1983 -1.1983 -0.4304 -0.4304 2.3932 2.3932 4.1727 4.1727 5.2560 5.2560 5.2888 5.2888 5.4847 5.4847 5.4869 5.4869 5.6695 5.6695 5.6772 5.6772 6.1571 6.1571 6.1670 6.1670 7.3214 7.3214 8.3567 8.3567 8.3572 8.3572 10.7729 10.7729 10.7866 10.7866 11.4980 11.4980 12.4085 12.4085 13.0960 13.0990 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 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 ( 9442 PWs) bands (ev): -91.2183 -91.2183 -91.2183 -91.2183 -91.0886 -91.0886 -91.0851 -91.0851 -90.9072 -90.9072 -90.9035 -90.9035 -90.4220 -90.4220 -90.4217 -90.4217 -90.4014 -90.4014 -90.4014 -90.4014 -90.4000 -90.4000 -90.4000 -90.4000 -47.6280 -47.6280 -24.4367 -24.4367 -23.8230 -23.8230 -23.7466 -23.7466 -1.1800 -1.1800 0.5749 0.5749 1.4308 1.4308 3.9123 3.9123 4.7542 4.7542 5.1707 5.1707 5.2276 5.2276 5.4951 5.4951 5.7263 5.7263 5.7693 5.7693 6.1815 6.1815 6.3300 6.3300 7.0993 7.0993 8.5806 8.5806 8.6672 8.6672 10.7869 10.7869 10.9248 10.9248 11.2866 11.2866 11.8539 11.8539 12.2317 12.2317 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 0.9507 0.9507 0.0320 0.0320 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 0.1924 ( 9460 PWs) bands (ev): -91.2183 -91.2183 -91.2183 -91.2183 -91.0886 -91.0886 -91.0851 -91.0851 -90.9072 -90.9072 -90.9035 -90.9035 -90.4219 -90.4219 -90.4218 -90.4218 -90.4014 -90.4014 -90.4014 -90.4014 -90.4000 -90.4000 -90.4000 -90.4000 -47.6280 -47.6280 -24.4367 -24.4367 -23.8230 -23.8230 -23.7466 -23.7466 -0.9583 -0.9583 -0.2134 -0.2134 2.6205 2.6205 4.0202 4.0202 4.3271 4.3271 4.5273 4.5273 5.2177 5.2177 5.3521 5.3521 5.4913 5.4913 5.5814 5.5814 6.4292 6.4292 6.6586 6.6586 7.7294 7.7294 8.4017 8.4017 8.4392 8.4392 10.3663 10.3663 11.0313 11.0313 11.4928 11.4928 11.9951 11.9951 12.0241 12.0241 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 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 ( 9440 PWs) bands (ev): -91.2182 -91.2182 -91.2182 -91.2182 -91.0879 -91.0879 -91.0857 -91.0857 -90.9066 -90.9066 -90.9041 -90.9041 -90.4185 -90.4185 -90.4183 -90.4183 -90.4049 -90.4049 -90.4049 -90.4049 -90.4000 -90.4000 -90.4000 -90.4000 -47.6278 -47.6278 -24.4396 -24.4396 -23.8277 -23.8277 -23.7471 -23.7471 -0.4734 -0.4734 1.1022 1.1022 2.1636 2.1636 2.2429 2.2429 3.4722 3.4722 4.5945 4.5945 4.7675 4.7675 5.2770 5.2770 5.6496 5.6496 5.6530 5.6530 6.2613 6.2613 6.8035 6.8035 7.5044 7.5044 8.9207 8.9207 9.1753 9.1753 9.5633 9.5633 10.6285 10.6285 11.0504 11.0504 11.3548 11.3548 11.5868 11.5868 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 0.0000 0.0000 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 0.1924 ( 9442 PWs) bands (ev): -91.2182 -91.2182 -91.2182 -91.2182 -91.0879 -91.0879 -91.0857 -91.0857 -90.9066 -90.9066 -90.9041 -90.9041 -90.4184 -90.4184 -90.4183 -90.4183 -90.4049 -90.4049 -90.4049 -90.4049 -90.4000 -90.4000 -90.4000 -90.4000 -47.6278 -47.6278 -24.4396 -24.4396 -23.8277 -23.8277 -23.7471 -23.7471 -0.2555 -0.2555 0.4221 0.4221 2.3715 2.3715 2.8924 2.8924 3.3643 3.3643 4.8226 4.8226 4.8670 4.8670 5.0572 5.0572 5.3184 5.3184 5.5326 5.5326 5.9664 5.9664 7.3733 7.3733 7.4252 7.4252 8.5665 8.5665 8.5872 8.5872 10.0539 10.0539 10.5345 10.5345 10.5959 10.5959 11.8715 11.8715 11.9343 11.9343 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 0.9818 0.9818 0.9224 0.9224 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 ( 9424 PWs) bands (ev): -91.2182 -91.2182 -91.2182 -91.2182 -91.0875 -91.0875 -91.0861 -91.0861 -90.9060 -90.9060 -90.9046 -90.9046 -90.4157 -90.4157 -90.4155 -90.4155 -90.4078 -90.4078 -90.4077 -90.4077 -90.4000 -90.4000 -90.4000 -90.4000 -47.6277 -47.6277 -24.4410 -24.4410 -23.8301 -23.8301 -23.7474 -23.7474 0.5629 0.5629 0.7823 0.7823 1.6787 1.6787 2.5789 2.5789 3.3349 3.3349 3.5486 3.5486 4.6215 4.6215 4.7798 4.7798 5.6131 5.6131 5.7369 5.7369 6.7171 6.7171 7.0107 7.0107 7.7008 7.7008 8.7123 8.7123 9.0042 9.0042 9.1065 9.1065 10.9441 10.9441 11.2027 11.2027 11.2664 11.2664 11.7306 11.7306 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 0.0012 0.0012 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 0.1924 ( 9412 PWs) bands (ev): -91.2182 -91.2182 -91.2182 -91.2182 -91.0875 -91.0875 -91.0861 -91.0861 -90.9060 -90.9060 -90.9046 -90.9046 -90.4156 -90.4156 -90.4156 -90.4156 -90.4077 -90.4077 -90.4077 -90.4077 -90.4000 -90.4000 -90.4000 -90.4000 -47.6277 -47.6277 -24.4410 -24.4410 -23.8301 -23.8301 -23.7474 -23.7474 0.7385 0.7385 1.0082 1.0082 1.2350 1.2350 1.8106 1.8106 4.1637 4.1637 4.4862 4.4862 4.7301 4.7301 5.0812 5.0812 5.2568 5.2568 5.5063 5.5063 5.7341 5.7341 6.6989 6.6989 7.7784 7.7784 8.7359 8.7359 9.0114 9.0114 9.5264 9.5264 9.7072 9.7072 10.9508 10.9508 11.5966 11.5966 12.7134 12.7134 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 0.0002 0.0002 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 ( 9455 PWs) bands (ev): -91.2182 -91.2182 -91.2182 -91.2182 -91.0881 -91.0881 -91.0855 -91.0855 -90.9067 -90.9067 -90.9039 -90.9039 -90.4195 -90.4195 -90.4193 -90.4193 -90.4039 -90.4039 -90.4039 -90.4039 -90.4000 -90.4000 -90.4000 -90.4000 -47.6279 -47.6279 -24.4388 -24.4388 -23.8266 -23.8266 -23.7470 -23.7470 -0.7064 -0.7064 0.9325 0.9325 1.9612 1.9612 2.9751 2.9751 3.6150 3.6150 4.0347 4.0347 4.7466 4.7466 5.5444 5.5444 6.0770 6.0770 6.2614 6.2614 6.4534 6.4534 6.4995 6.4995 7.0287 7.0287 8.5216 8.5216 9.3992 9.3992 10.1080 10.1080 10.5171 10.5171 10.5869 10.5869 11.7688 11.7688 12.2457 12.2460 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 0.9993 0.9993 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 0.1924 ( 9445 PWs) bands (ev): -91.2182 -91.2182 -91.2182 -91.2182 -91.0881 -91.0881 -91.0855 -91.0855 -90.9067 -90.9067 -90.9039 -90.9039 -90.4194 -90.4194 -90.4193 -90.4193 -90.4039 -90.4039 -90.4039 -90.4039 -90.4000 -90.4000 -90.4000 -90.4000 -47.6279 -47.6279 -24.4388 -24.4388 -23.8266 -23.8266 -23.7470 -23.7470 -0.4865 -0.4865 0.2145 0.2145 3.0566 3.0566 3.1160 3.1160 3.6478 3.6478 3.8162 3.8162 4.2819 4.2819 4.8891 4.8891 6.1832 6.1832 6.4132 6.4132 6.5214 6.5214 6.6694 6.6694 7.6792 7.6792 8.0207 8.0207 8.6501 8.6501 10.1386 10.1386 10.4000 10.4000 10.9632 10.9632 11.6424 11.6424 12.0360 12.0360 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 0.1043 0.1043 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 ( 9421 PWs) bands (ev): -91.2182 -91.2182 -91.2182 -91.2182 -91.0875 -91.0875 -91.0861 -91.0861 -90.9060 -90.9060 -90.9046 -90.9046 -90.4157 -90.4157 -90.4155 -90.4155 -90.4078 -90.4078 -90.4077 -90.4077 -90.4000 -90.4000 -90.4000 -90.4000 -47.6277 -47.6277 -24.4410 -24.4410 -23.8301 -23.8301 -23.7474 -23.7474 0.2123 0.2123 1.5522 1.5522 1.5993 1.5993 2.9176 2.9176 2.9351 2.9351 3.0209 3.0209 4.3634 4.3634 4.3745 4.3745 6.0224 6.0224 6.5311 6.5311 6.7350 6.7350 7.1019 7.1019 7.6412 7.6412 8.7636 8.7636 8.7855 8.7855 9.7382 9.7382 10.4547 10.4547 10.9510 10.9510 11.3868 11.3868 11.7284 11.7284 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 0.0000 0.0000 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 0.1924 ( 9428 PWs) bands (ev): -91.2182 -91.2182 -91.2182 -91.2182 -91.0875 -91.0875 -91.0861 -91.0861 -90.9060 -90.9060 -90.9046 -90.9046 -90.4156 -90.4156 -90.4155 -90.4155 -90.4078 -90.4078 -90.4078 -90.4078 -90.4000 -90.4000 -90.4000 -90.4000 -47.6277 -47.6277 -24.4410 -24.4410 -23.8301 -23.8301 -23.7474 -23.7474 0.4204 0.4204 1.0261 1.0261 1.7527 1.7527 2.3501 2.3501 3.1829 3.1829 3.7319 3.7319 4.0248 4.0248 5.2834 5.2834 5.6466 5.6466 6.5466 6.5466 6.8452 6.8452 7.0341 7.0341 7.1459 7.1459 8.0210 8.0210 8.8470 8.8470 9.7747 9.7747 10.1985 10.1985 10.4255 10.4255 11.8466 11.8466 12.1840 12.1840 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 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 ( 9420 PWs) bands (ev): -91.2182 -91.2182 -91.2181 -91.2181 -91.0868 -91.0868 -91.0868 -91.0868 -90.9053 -90.9053 -90.9053 -90.9053 -90.4117 -90.4117 -90.4117 -90.4117 -90.4116 -90.4116 -90.4116 -90.4116 -90.3999 -90.3999 -90.3999 -90.3999 -47.6276 -47.6276 -24.4418 -24.4418 -23.8312 -23.8312 -23.7476 -23.7476 1.1786 1.1786 1.1855 1.1855 1.7830 1.7830 2.3211 2.3211 2.3215 2.3215 3.7376 3.7376 3.9506 3.9506 3.9578 3.9578 4.9505 4.9505 7.3981 7.3981 7.4669 7.4669 7.4694 7.4694 8.3047 8.3047 8.3078 8.3078 9.1213 9.1213 9.1240 9.1240 10.3708 10.3708 10.3876 10.3876 11.3824 11.3824 11.8558 11.8560 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 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 0.1924 ( 9420 PWs) bands (ev): -91.2182 -91.2182 -91.2182 -91.2182 -91.0868 -91.0868 -91.0868 -91.0868 -90.9053 -90.9053 -90.9053 -90.9053 -90.4117 -90.4117 -90.4117 -90.4117 -90.4117 -90.4117 -90.4117 -90.4117 -90.3999 -90.3999 -90.3999 -90.3999 -47.6276 -47.6276 -24.4418 -24.4418 -23.8312 -23.8312 -23.7476 -23.7476 1.3564 1.3564 1.3627 1.3627 1.8624 1.8624 1.8656 1.8656 2.0471 2.0471 2.8899 2.8899 4.8159 4.8159 4.8203 4.8203 6.0856 6.0856 6.4303 6.4303 6.4334 6.4334 7.3068 7.3068 8.3676 8.3676 8.3721 8.3721 8.7499 8.7499 8.7529 8.7529 9.8075 9.8075 10.9507 10.9508 10.9691 10.9691 12.4756 12.4815 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 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.6208 ev ! total energy = -468.62239040 Ry Harris-Foulkes estimate = -468.62239040 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -284.68505167 Ry hartree contribution = 112.06368803 Ry xc contribution = -83.69900967 Ry ewald contribution = -212.30182282 Ry smearing contrib. (-TS) = -0.00019427 Ry convergence has been achieved in 11 iterations Writing output data file TiBe12.save init_run : 2.07s CPU 2.14s WALL ( 1 calls) electrons : 47.32s CPU 47.81s WALL ( 1 calls) Called by init_run: wfcinit : 1.67s CPU 1.70s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 40.12s CPU 40.52s WALL ( 12 calls) sum_band : 6.36s CPU 6.42s WALL ( 12 calls) v_of_rho : 0.20s CPU 0.21s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.18s CPU 0.19s WALL ( 12 calls) newd : 0.41s CPU 0.42s WALL ( 12 calls) mix_rho : 0.12s CPU 0.13s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.19s WALL ( 350 calls) cegterg : 38.67s CPU 38.99s WALL ( 168 calls) Called by sum_band: sum_band:bec : 0.23s CPU 0.22s WALL ( 168 calls) addusdens : 0.32s CPU 0.32s WALL ( 12 calls) Called by *egterg: h_psi : 26.54s CPU 26.88s WALL ( 792 calls) s_psi : 1.38s CPU 1.28s WALL ( 792 calls) g_psi : 0.08s CPU 0.07s WALL ( 610 calls) cdiaghg : 7.12s CPU 7.19s WALL ( 764 calls) cegterg:over : 1.54s CPU 1.59s WALL ( 610 calls) cegterg:upda : 1.54s CPU 1.51s WALL ( 610 calls) cegterg:last : 0.48s CPU 0.46s WALL ( 168 calls) cdiaghg:chol : 0.43s CPU 0.42s WALL ( 764 calls) cdiaghg:inve : 0.26s CPU 0.29s WALL ( 764 calls) cdiaghg:para : 0.48s CPU 0.49s WALL ( 1528 calls) Called by h_psi: h_psi:vloc : 23.00s CPU 23.32s WALL ( 792 calls) h_psi:vnl : 3.42s CPU 3.42s WALL ( 792 calls) add_vuspsi : 1.56s CPU 1.60s WALL ( 792 calls) General routines calbec : 2.51s CPU 2.46s WALL ( 960 calls) fft : 0.38s CPU 0.43s WALL ( 365 calls) ffts : 0.05s CPU 0.03s WALL ( 96 calls) fftw : 24.68s CPU 25.04s WALL ( 157504 calls) interpolate : 0.14s CPU 0.15s WALL ( 96 calls) Parallel routines fft_scatter : 8.20s CPU 8.34s WALL ( 157965 calls) PWSCF : 51.31s CPU 52.70s WALL This run was terminated on: 14:20:30 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=