Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:36:48 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 B.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 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 60 35 10 1858 836 135 Max 61 36 11 1862 856 139 Sum 2173 1285 379 66923 30467 4909 bravais-lattice index = 14 lattice parameter (alat) = 9.8574 a.u. unit-cell volume = 677.2919 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 325.0000 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)= 9.857428 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c 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 1059 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 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) B 3.00 10.81100 B( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 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 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 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -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 -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 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 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 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 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 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 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 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] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 66923 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 30467 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 226, 58) NL pseudopotentials 0.35 Mb ( 113, 202) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1861) G-vector shells 0.00 Mb ( 487) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.80 Mb ( 226, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.36 Mb ( 202, 2, 58) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 47.99480, renormalised to 48.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 32.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 8.4 secs total energy = -200.56791161 Ry Harris-Foulkes estimate = -201.57441103 Ry estimated scf accuracy < 1.45264227 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-03, avg # of iterations = 4.0 total cpu time spent up to now is 14.8 secs total energy = -200.34332948 Ry Harris-Foulkes estimate = -201.56207056 Ry estimated scf accuracy < 2.67012870 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-03, avg # of iterations = 3.5 total cpu time spent up to now is 19.4 secs total energy = -201.08723795 Ry Harris-Foulkes estimate = -201.15288886 Ry estimated scf accuracy < 0.16959031 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-04, avg # of iterations = 3.1 total cpu time spent up to now is 23.4 secs total energy = -201.10236834 Ry Harris-Foulkes estimate = -201.10725658 Ry estimated scf accuracy < 0.01195486 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-05, avg # of iterations = 4.2 total cpu time spent up to now is 28.6 secs total energy = -201.10489254 Ry Harris-Foulkes estimate = -201.10493081 Ry estimated scf accuracy < 0.00014678 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-07, avg # of iterations = 4.7 total cpu time spent up to now is 34.6 secs total energy = -201.10488844 Ry Harris-Foulkes estimate = -201.10498502 Ry estimated scf accuracy < 0.00017343 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-07, avg # of iterations = 2.8 total cpu time spent up to now is 38.8 secs total energy = -201.10493363 Ry Harris-Foulkes estimate = -201.10493702 Ry estimated scf accuracy < 0.00000696 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-08, avg # of iterations = 2.7 total cpu time spent up to now is 42.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3839 PWs) bands (ev): -51.0850 -51.0850 -25.3754 -25.3754 -17.6448 -17.6448 -17.6448 -17.6448 -3.7942 -3.7942 1.5871 1.5871 1.6393 1.6393 1.6393 1.6393 2.7545 2.7545 2.7545 2.7545 2.7632 2.7632 3.3348 3.3348 4.1869 4.1869 4.1869 4.1869 4.2145 4.2145 6.4979 6.4979 6.8031 6.8031 6.8031 6.8031 9.9949 9.9949 9.9949 9.9949 10.0157 10.0157 10.5233 10.5233 10.5233 10.5233 14.8137 14.8137 14.9434 14.9434 14.9434 14.9434 15.3349 15.3349 16.0419 16.0419 16.0419 16.0419 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 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 0.2041 ( 3792 PWs) bands (ev): -51.0850 -51.0850 -25.3752 -25.3752 -17.6459 -17.6459 -17.6449 -17.6449 -3.6274 -3.6274 0.6234 0.6234 1.3908 1.3908 1.4109 1.4109 2.6004 2.6004 3.0350 3.0350 3.0377 3.0377 4.1418 4.1418 4.2314 4.2314 4.2814 4.2814 4.9943 4.9943 6.3853 6.3853 7.0353 7.0353 7.1624 7.1624 9.3346 9.3346 9.3459 9.3459 9.6822 9.6822 10.3191 10.3191 10.3302 10.3302 13.9058 13.9058 13.9289 13.9289 14.2442 14.2442 14.8775 14.8775 15.2750 15.2750 15.5629 15.5629 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 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 0.4082 ( 3801 PWs) bands (ev): -51.0850 -51.0850 -25.3755 -25.3755 -17.6486 -17.6486 -17.6454 -17.6454 -3.1738 -3.1738 -0.6473 -0.6473 1.1126 1.1126 1.1157 1.1157 2.3595 2.3595 3.2248 3.2248 3.2917 3.2917 4.8173 4.8173 4.8932 4.8932 5.0475 5.0475 5.8929 5.8929 6.8116 6.8116 7.4593 7.4593 7.4720 7.4720 8.2663 8.2663 8.3362 8.3362 8.6708 8.6708 10.2991 10.2991 10.3028 10.3028 13.2765 13.2765 13.2850 13.2850 14.1618 14.1618 14.3467 14.3467 14.4775 14.4775 14.6839 14.6839 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 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 0.0000-0.6124 ( 3798 PWs) bands (ev): -51.0850 -51.0850 -25.3756 -25.3756 -17.6498 -17.6498 -17.6457 -17.6457 -2.7862 -2.7862 -1.3202 -1.3202 1.0030 1.0030 1.0067 1.0067 2.2905 2.2905 3.2219 3.2219 3.3285 3.3285 4.9764 4.9764 6.0351 6.0351 6.0517 6.0517 6.0597 6.0597 6.1164 6.1164 7.0562 7.0562 7.2432 7.2432 7.7004 7.7004 8.8220 8.8220 8.8434 8.8434 10.1439 10.1439 10.1537 10.1537 13.0287 13.0287 13.0841 13.0841 13.6217 13.6217 13.7520 13.7520 14.1228 14.6349 14.6349 15.2982 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 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 0.1925-0.0680 ( 3792 PWs) bands (ev): -51.0850 -51.0850 -25.3752 -25.3752 -17.6459 -17.6459 -17.6449 -17.6449 -3.6274 -3.6274 0.6234 0.6234 1.3908 1.3908 1.4109 1.4109 2.6004 2.6004 3.0350 3.0350 3.0377 3.0377 4.1419 4.1419 4.2314 4.2314 4.2814 4.2814 4.9943 4.9943 6.3853 6.3853 7.0353 7.0353 7.1624 7.1624 9.3346 9.3346 9.3459 9.3459 9.6822 9.6822 10.3190 10.3190 10.3302 10.3302 13.9058 13.9058 13.9289 13.9289 14.2442 14.2442 14.8775 14.8775 15.2750 15.2750 15.5628 15.5629 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 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 0.1361 ( 3807 PWs) bands (ev): -51.0850 -51.0850 -25.3753 -25.3753 -17.6461 -17.6461 -17.6453 -17.6453 -3.5747 -3.5747 0.7142 0.7142 1.1426 1.1426 1.1908 1.1908 2.1821 2.1821 3.5450 3.5450 3.5507 3.5507 3.5874 3.5874 4.3911 4.3911 4.4643 4.4643 5.1258 5.1258 6.7625 6.7625 6.9373 6.9373 7.1568 7.1568 9.3695 9.3695 9.4117 9.4117 9.4593 9.4593 9.9661 9.9661 10.1705 10.1705 13.2497 13.2497 13.3098 13.3098 14.9066 14.9066 15.0130 15.0130 15.4405 15.4405 15.8320 15.8320 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 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 0.3402 ( 3796 PWs) bands (ev): -51.0850 -51.0850 -25.3754 -25.3754 -17.6480 -17.6480 -17.6459 -17.6459 -3.2224 -3.2224 -0.2289 -0.2289 0.7211 0.7211 0.9302 0.9302 2.3084 2.3084 3.5544 3.5544 3.6391 3.6391 3.8297 3.8297 5.0186 5.0186 5.4242 5.4242 6.0568 6.0568 6.8163 6.8163 7.0754 7.0754 8.1010 8.1010 8.1632 8.1632 8.3453 8.3453 9.4666 9.4666 9.5248 9.5248 10.0057 10.0057 12.2068 12.2068 12.5078 12.5078 14.7064 14.7064 14.8320 14.8320 14.9329 14.9329 15.5304 15.5304 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 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 0.1925-0.6804 ( 3798 PWs) bands (ev): -51.0850 -51.0850 -25.3756 -25.3756 -17.6496 -17.6496 -17.6464 -17.6464 -2.7626 -2.7626 -1.0752 -1.0752 0.3767 0.3767 0.8604 0.8604 2.4985 2.4985 3.4006 3.4006 3.7035 3.7035 4.5158 4.5158 5.7290 5.7290 5.8706 5.8706 6.3452 6.3452 6.5376 6.5376 7.1188 7.1188 7.6384 7.6384 8.3960 8.3960 8.7487 8.7487 8.9757 8.9757 9.5238 9.5238 9.8225 9.8225 11.7727 11.7727 11.9558 11.9558 13.5083 13.5083 14.2154 14.2154 14.9146 14.9146 15.3055 15.3055 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 0.9846 0.9846 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 3801 PWs) bands (ev): -51.0850 -51.0850 -25.3756 -25.3756 -17.6492 -17.6492 -17.6463 -17.6463 -2.8931 -2.8931 -0.8579 -0.8579 0.2834 0.2834 0.9952 0.9952 2.7805 2.7805 3.2949 3.2949 3.5453 3.5453 4.7038 4.7038 4.9408 4.9408 5.7856 5.7856 6.0699 6.0699 6.9331 6.9331 7.4196 7.4196 7.8508 7.8508 7.9796 7.9796 8.8093 8.8093 8.8447 8.8447 9.6268 9.6268 9.8390 9.8390 11.8421 11.8421 12.9340 12.9340 13.3339 13.3339 13.7234 13.7234 15.0707 15.0707 15.4542 15.4542 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 0.2814 0.2814 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 3789 PWs) bands (ev): -51.0850 -51.0850 -25.3753 -25.3753 -17.6473 -17.6473 -17.6455 -17.6455 -3.3656 -3.3656 0.0657 0.0657 0.5844 0.5844 1.2754 1.2754 3.0884 3.0884 3.0942 3.0942 3.1849 3.1849 4.1059 4.1059 4.2053 4.2053 5.4257 5.4257 5.7147 5.7147 6.5243 6.5243 7.1024 7.1024 7.9388 7.9388 7.9695 7.9695 9.2696 9.2696 9.4965 9.4965 9.6273 9.6273 10.0868 10.0868 12.8466 12.8466 13.7014 13.7014 13.9698 13.9698 14.3793 14.3793 15.3466 15.3466 15.6922 15.6922 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 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 0.3849-0.1361 ( 3801 PWs) bands (ev): -51.0850 -51.0850 -25.3755 -25.3755 -17.6486 -17.6486 -17.6454 -17.6454 -3.1738 -3.1738 -0.6473 -0.6473 1.1126 1.1126 1.1157 1.1157 2.3595 2.3595 3.2248 3.2248 3.2917 3.2917 4.8173 4.8173 4.8932 4.8932 5.0475 5.0475 5.8929 5.8929 6.8116 6.8116 7.4593 7.4593 7.4720 7.4720 8.2663 8.2663 8.3362 8.3362 8.6708 8.6708 10.2991 10.2991 10.3028 10.3028 13.2765 13.2765 13.2850 13.2850 14.1618 14.1618 14.3467 14.3467 14.4775 14.4775 14.6839 14.6839 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 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 0.0680 ( 3796 PWs) bands (ev): -51.0850 -51.0850 -25.3754 -25.3754 -17.6480 -17.6480 -17.6459 -17.6459 -3.2224 -3.2224 -0.2288 -0.2288 0.7211 0.7211 0.9302 0.9302 2.3084 2.3084 3.5544 3.5544 3.6391 3.6391 3.8297 3.8297 5.0186 5.0186 5.4243 5.4243 6.0568 6.0568 6.8163 6.8163 7.0754 7.0754 8.1010 8.1010 8.1632 8.1632 8.3453 8.3453 9.4666 9.4666 9.5248 9.5248 10.0057 10.0057 12.2068 12.2068 12.5078 12.5078 14.7064 14.7064 14.8320 14.8320 14.9329 14.9329 15.5304 15.5304 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 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 0.2722 ( 3796 PWs) bands (ev): -51.0850 -51.0850 -25.3755 -25.3755 -17.6488 -17.6488 -17.6466 -17.6466 -3.0111 -3.0111 -0.3879 -0.3879 0.6788 0.6788 0.7460 0.7460 1.5754 1.5754 2.6835 2.6835 4.8783 4.8783 4.8891 4.8891 4.9710 4.9710 5.6933 5.6933 6.6077 6.6077 7.2020 7.2020 7.2397 7.2397 7.8481 7.8481 8.3908 8.3908 8.4134 8.4134 8.5406 8.5406 9.2549 9.2549 9.7339 9.7339 11.2030 11.2030 11.2577 11.2577 14.2456 14.2456 15.0116 15.0116 15.8789 15.8789 16.2090 16.2090 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 3823 PWs) bands (ev): -51.0850 -51.0850 -25.3759 -25.3759 -17.6497 -17.6497 -17.6474 -17.6474 -2.6655 -2.6655 -0.7569 -0.7569 0.0081 0.0081 0.6444 0.6444 1.8512 1.8512 2.9310 2.9310 4.7236 4.7236 4.8564 4.8564 5.7189 5.7189 6.5175 6.5175 6.7188 6.7188 6.8630 6.8630 7.2416 7.2416 8.0624 8.0624 8.1102 8.1102 8.6385 8.6385 8.7866 8.7866 9.3252 9.3252 9.4856 9.4856 10.3616 10.3616 10.5010 10.5010 14.3483 14.3483 14.5518 14.5518 14.7525 14.7525 15.7322 15.7322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 3821 PWs) bands (ev): -51.0850 -51.0850 -25.3759 -25.3759 -17.6496 -17.6496 -17.6476 -17.6476 -2.5878 -2.5878 -0.6869 -0.6869 -0.5350 -0.5350 0.7563 0.7563 2.2401 2.2401 4.2045 4.2045 4.3736 4.3736 4.4117 4.4117 4.7704 4.7704 5.3512 5.3512 6.9336 6.9336 7.6813 7.6813 8.0157 8.0157 8.0571 8.0571 8.0701 8.0701 8.3722 8.3722 8.9448 8.9448 9.0929 9.0929 9.4876 9.4876 10.3889 10.3889 11.5841 11.5841 13.4003 13.4003 14.0606 14.0606 14.6727 14.6727 15.6038 15.6038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 3801 PWs) bands (ev): -51.0850 -51.0850 -25.3756 -25.3756 -17.6492 -17.6492 -17.6463 -17.6463 -2.8931 -2.8931 -0.8579 -0.8579 0.2834 0.2834 0.9952 0.9952 2.7805 2.7805 3.2949 3.2949 3.5453 3.5453 4.7038 4.7038 4.9409 4.9409 5.7856 5.7856 6.0699 6.0699 6.9331 6.9331 7.4196 7.4196 7.8508 7.8508 7.9796 7.9796 8.8093 8.8093 8.8447 8.8447 9.6268 9.6268 9.8390 9.8390 11.8421 11.8421 12.9340 12.9340 13.3339 13.3339 13.7234 13.7234 15.0707 15.0707 15.4542 15.4542 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 0.2813 0.2813 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 0.2041 ( 3798 PWs) bands (ev): -51.0850 -51.0850 -25.3756 -25.3756 -17.6498 -17.6498 -17.6457 -17.6457 -2.7862 -2.7862 -1.3202 -1.3202 1.0030 1.0030 1.0067 1.0067 2.2905 2.2905 3.2219 3.2219 3.3285 3.3285 4.9763 4.9763 6.0351 6.0351 6.0517 6.0517 6.0597 6.0597 6.1164 6.1164 7.0562 7.0562 7.2432 7.2432 7.7004 7.7004 8.8220 8.8220 8.8434 8.8434 10.1439 10.1439 10.1537 10.1537 13.0287 13.0287 13.0841 13.0841 13.6217 13.6217 13.7520 13.7520 14.6349 14.6349 15.2980 15.2981 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 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 0.4082 ( 3798 PWs) bands (ev): -51.0850 -51.0850 -25.3756 -25.3756 -17.6496 -17.6496 -17.6464 -17.6464 -2.7626 -2.7626 -1.0752 -1.0752 0.3767 0.3767 0.8604 0.8604 2.4985 2.4985 3.4006 3.4006 3.7034 3.7034 4.5158 4.5158 5.7290 5.7290 5.8706 5.8706 6.3452 6.3452 6.5376 6.5376 7.1188 7.1188 7.6384 7.6384 8.3960 8.3960 8.7487 8.7487 8.9757 8.9757 9.5238 9.5238 9.8225 9.8225 11.7727 11.7727 11.9558 11.9558 13.5083 13.5083 14.2154 14.2154 14.9146 14.9146 15.3055 15.3055 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 0.9846 0.9846 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 3823 PWs) bands (ev): -51.0850 -51.0850 -25.3759 -25.3759 -17.6497 -17.6497 -17.6474 -17.6474 -2.6655 -2.6655 -0.7569 -0.7569 0.0081 0.0081 0.6444 0.6444 1.8512 1.8512 2.9310 2.9310 4.7236 4.7236 4.8564 4.8564 5.7189 5.7189 6.5175 6.5175 6.7188 6.7188 6.8630 6.8630 7.2416 7.2416 8.0624 8.0624 8.1102 8.1102 8.6385 8.6385 8.7866 8.7866 9.3252 9.3252 9.4857 9.4857 10.3616 10.3616 10.5010 10.5010 14.3483 14.3483 14.5518 14.5518 14.7525 14.7525 15.7322 15.7322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 3812 PWs) bands (ev): -51.0850 -51.0850 -25.3758 -25.3758 -17.6502 -17.6502 -17.6474 -17.6474 -2.5842 -2.5842 -0.9320 -0.9320 0.5198 0.5198 0.5935 0.5935 1.3594 1.3594 2.1917 2.1917 5.5378 5.5378 5.8031 5.8031 5.8037 5.8037 6.9017 6.9017 6.9247 6.9247 6.9684 6.9684 7.0820 7.0820 7.2451 7.2451 7.5156 7.5156 9.1188 9.1188 9.1750 9.1750 9.2681 9.2681 9.3865 9.3865 9.3937 9.3937 9.9645 9.9645 14.0703 14.0703 15.0249 15.0249 15.9188 15.9188 16.6688 16.6688 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 3796 PWs) bands (ev): -51.0850 -51.0850 -25.3754 -25.3754 -17.6480 -17.6480 -17.6459 -17.6459 -3.2224 -3.2224 -0.2288 -0.2288 0.7211 0.7211 0.9302 0.9302 2.3084 2.3084 3.5544 3.5544 3.6391 3.6391 3.8297 3.8297 5.0186 5.0186 5.4242 5.4242 6.0568 6.0568 6.8163 6.8163 7.0754 7.0754 8.1010 8.1010 8.1632 8.1632 8.3453 8.3453 9.4666 9.4666 9.5248 9.5248 10.0057 10.0057 12.2068 12.2068 12.5078 12.5078 14.7064 14.7064 14.8320 14.8320 14.9329 14.9329 15.5304 15.5304 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 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 ( 3789 PWs) bands (ev): -51.0850 -51.0850 -25.3753 -25.3753 -17.6473 -17.6473 -17.6455 -17.6455 -3.3656 -3.3656 0.0657 0.0657 0.5844 0.5844 1.2754 1.2754 3.0883 3.0883 3.0942 3.0942 3.1849 3.1849 4.1059 4.1059 4.2053 4.2053 5.4257 5.4257 5.7147 5.7147 6.5243 6.5243 7.1024 7.1024 7.9388 7.9388 7.9695 7.9695 9.2696 9.2696 9.4965 9.4965 9.6273 9.6273 10.0868 10.0868 12.8466 12.8466 13.7014 13.7014 13.9698 13.9698 14.3793 14.3793 15.3466 15.3466 15.6922 15.6922 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 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 0.2887-0.8165 ( 3808 PWs) bands (ev): -51.0850 -51.0850 -25.3757 -25.3757 -17.6491 -17.6491 -17.6469 -17.6469 -2.8546 -2.8546 -0.5735 -0.5735 0.0416 0.0416 0.6412 0.6412 2.6534 2.6534 3.3161 3.3161 3.6293 3.6293 4.7019 4.7019 5.1802 5.1802 6.0106 6.0106 6.6062 6.6062 6.7666 6.7666 7.6139 7.6139 7.7166 7.7166 8.3480 8.3480 8.4944 8.4944 9.0858 9.0858 9.3348 9.3348 9.5816 9.5816 11.0279 11.0279 11.7733 11.7733 13.6573 13.6573 14.3730 14.3730 15.1650 15.1650 15.7704 15.7704 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 0.9839 0.9839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 3798 PWs) bands (ev): -51.0850 -51.0850 -25.3757 -25.3757 -17.6495 -17.6495 -17.6475 -17.6475 -2.5865 -2.5865 -0.8478 -0.8478 -0.2098 -0.2098 0.4397 0.4397 2.9725 2.9725 3.1470 3.1470 4.2440 4.2440 4.5884 4.5884 4.9275 4.9275 6.3170 6.3170 6.5374 6.5374 6.9910 6.9910 7.8257 7.8257 8.0654 8.0654 8.4570 8.4570 8.5261 8.5261 9.0883 9.0883 9.1359 9.1359 9.2776 9.2776 10.4111 10.4111 12.2558 12.2558 12.3772 12.3772 14.0504 14.0504 15.3634 15.3634 15.7928 15.7928 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 3798 PWs) bands (ev): -51.0850 -51.0850 -25.3756 -25.3756 -17.6496 -17.6496 -17.6464 -17.6464 -2.7626 -2.7626 -1.0752 -1.0752 0.3767 0.3767 0.8604 0.8604 2.4985 2.4985 3.4006 3.4006 3.7035 3.7035 4.5159 4.5159 5.7290 5.7290 5.8706 5.8706 6.3452 6.3452 6.5376 6.5376 7.1188 7.1188 7.6384 7.6384 8.3960 8.3960 8.7487 8.7487 8.9757 8.9757 9.5238 9.5238 9.8225 9.8225 11.7727 11.7727 11.9558 11.9558 13.5083 13.5083 14.2154 14.2154 14.9146 14.9146 15.3055 15.3055 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 0.9846 0.9846 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 3801 PWs) bands (ev): -51.0850 -51.0850 -25.3756 -25.3756 -17.6492 -17.6492 -17.6463 -17.6463 -2.8931 -2.8931 -0.8579 -0.8579 0.2834 0.2834 0.9952 0.9952 2.7805 2.7805 3.2949 3.2949 3.5453 3.5453 4.7038 4.7038 4.9409 4.9409 5.7856 5.7856 6.0699 6.0699 6.9331 6.9331 7.4196 7.4196 7.8508 7.8508 7.9796 7.9796 8.8093 8.8093 8.8447 8.8447 9.6268 9.6268 9.8390 9.8390 11.8421 11.8421 12.9340 12.9340 13.3339 13.3339 13.7234 13.7234 15.0707 15.0707 15.4542 15.4542 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 0.2813 0.2813 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 3808 PWs) bands (ev): -51.0850 -51.0850 -25.3757 -25.3757 -17.6491 -17.6491 -17.6469 -17.6469 -2.8546 -2.8546 -0.5734 -0.5734 0.0416 0.0416 0.6412 0.6412 2.6534 2.6534 3.3161 3.3161 3.6293 3.6293 4.7019 4.7019 5.1802 5.1802 6.0106 6.0106 6.6062 6.6062 6.7666 6.7666 7.6140 7.6140 7.7166 7.7166 8.3480 8.3480 8.4944 8.4944 9.0858 9.0858 9.3348 9.3348 9.5816 9.5816 11.0279 11.0279 11.7733 11.7733 13.6573 13.6573 14.3730 14.3730 15.1650 15.1650 15.7704 15.7704 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 0.9839 0.9839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 3823 PWs) bands (ev): -51.0850 -51.0850 -25.3759 -25.3759 -17.6497 -17.6497 -17.6474 -17.6474 -2.6655 -2.6655 -0.7569 -0.7569 0.0081 0.0081 0.6444 0.6444 1.8512 1.8512 2.9310 2.9310 4.7236 4.7236 4.8564 4.8564 5.7189 5.7189 6.5175 6.5175 6.7188 6.7188 6.8630 6.8630 7.2416 7.2416 8.0624 8.0624 8.1102 8.1102 8.6385 8.6385 8.7866 8.7866 9.3252 9.3252 9.4856 9.4856 10.3616 10.3616 10.5010 10.5010 14.3483 14.3483 14.5518 14.5518 14.7525 14.7525 15.7322 15.7322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 3808 PWs) bands (ev): -51.0850 -51.0850 -25.3758 -25.3758 -17.6497 -17.6497 -17.6478 -17.6478 -2.5223 -2.5223 -0.7348 -0.7348 -0.1424 -0.1424 0.1192 0.1192 2.4766 2.4766 3.0920 3.0920 4.2606 4.2606 4.7772 4.7772 5.8576 5.8576 6.5400 6.5400 6.9420 6.9420 6.9674 6.9674 7.3047 7.3047 8.1592 8.1592 8.2816 8.2816 8.9145 8.9145 9.0364 9.0364 9.0847 9.0847 9.2665 9.2665 9.4001 9.4001 11.1006 11.1006 13.4906 13.4906 13.9707 13.9707 15.5332 15.5332 15.8147 15.8147 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 3798 PWs) bands (ev): -51.0850 -51.0850 -25.3757 -25.3757 -17.6495 -17.6495 -17.6475 -17.6475 -2.5865 -2.5865 -0.8477 -0.8477 -0.2098 -0.2098 0.4397 0.4397 2.9725 2.9725 3.1470 3.1470 4.2440 4.2440 4.5884 4.5884 4.9275 4.9275 6.3170 6.3170 6.5374 6.5374 6.9910 6.9910 7.8257 7.8257 8.0654 8.0654 8.4570 8.4570 8.5261 8.5261 9.0883 9.0883 9.1359 9.1359 9.2776 9.2776 10.4111 10.4111 12.2558 12.2558 12.3772 12.3772 14.0504 14.0504 15.3634 15.3634 15.7928 15.7928 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 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 ( 3821 PWs) bands (ev): -51.0850 -51.0850 -25.3759 -25.3759 -17.6496 -17.6496 -17.6476 -17.6476 -2.5878 -2.5878 -0.6869 -0.6869 -0.5350 -0.5350 0.7563 0.7563 2.2401 2.2401 4.2045 4.2045 4.3736 4.3736 4.4117 4.4117 4.7704 4.7704 5.3512 5.3512 6.9336 6.9336 7.6813 7.6813 8.0157 8.0157 8.0571 8.0571 8.0701 8.0701 8.3722 8.3722 8.9448 8.9448 9.0929 9.0929 9.4876 9.4876 10.3889 10.3889 11.5841 11.5841 13.4003 13.4003 14.0606 14.0606 14.6727 14.6727 15.6038 15.6038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 3798 PWs) bands (ev): -51.0850 -51.0850 -25.3757 -25.3757 -17.6495 -17.6495 -17.6475 -17.6475 -2.5865 -2.5865 -0.8477 -0.8477 -0.2098 -0.2098 0.4397 0.4397 2.9725 2.9725 3.1470 3.1470 4.2440 4.2440 4.5885 4.5885 4.9275 4.9275 6.3170 6.3170 6.5374 6.5374 6.9910 6.9910 7.8257 7.8257 8.0654 8.0654 8.4570 8.4570 8.5261 8.5261 9.0883 9.0883 9.1359 9.1359 9.2776 9.2776 10.4111 10.4111 12.2558 12.2558 12.3772 12.3772 14.0504 14.0504 15.3634 15.3634 15.7928 15.7928 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.8293 ev ! total energy = -201.10493520 Ry Harris-Foulkes estimate = -201.10493520 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 16.73798122 Ry hartree contribution = 18.91772506 Ry xc contribution = -77.37799967 Ry ewald contribution = -159.38247360 Ry smearing contrib. (-TS) = -0.00016821 Ry convergence has been achieved in 8 iterations Writing output data file HfB12.save init_run : 2.50s CPU 2.60s WALL ( 1 calls) electrons : 38.27s CPU 38.85s WALL ( 1 calls) Called by init_run: wfcinit : 2.29s CPU 2.36s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 33.07s CPU 33.59s WALL ( 8 calls) sum_band : 4.80s CPU 4.82s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.04s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.04s WALL ( 9 calls) newd : 0.34s CPU 0.35s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 544 calls) cegterg : 32.19s CPU 32.55s WALL ( 256 calls) Called by sum_band: sum_band:bec : 0.56s CPU 0.57s WALL ( 256 calls) addusdens : 0.21s CPU 0.23s WALL ( 8 calls) Called by *egterg: h_psi : 22.64s CPU 23.00s WALL ( 1153 calls) s_psi : 1.22s CPU 1.19s WALL ( 1153 calls) g_psi : 0.03s CPU 0.04s WALL ( 865 calls) cdiaghg : 7.90s CPU 7.90s WALL ( 1121 calls) cegterg:over : 0.85s CPU 0.91s WALL ( 865 calls) cegterg:upda : 0.76s CPU 0.73s WALL ( 865 calls) cegterg:last : 0.24s CPU 0.23s WALL ( 256 calls) cdiaghg:chol : 0.42s CPU 0.46s WALL ( 1121 calls) cdiaghg:inve : 0.36s CPU 0.30s WALL ( 1121 calls) cdiaghg:para : 0.52s CPU 0.49s WALL ( 2242 calls) Called by h_psi: h_psi:vloc : 19.53s CPU 19.84s WALL ( 1153 calls) h_psi:vnl : 3.08s CPU 3.11s WALL ( 1153 calls) add_vuspsi : 1.43s CPU 1.46s WALL ( 1153 calls) General routines calbec : 2.13s CPU 2.14s WALL ( 1409 calls) fft : 0.09s CPU 0.09s WALL ( 263 calls) ffts : 0.00s CPU 0.01s WALL ( 68 calls) fftw : 21.27s CPU 21.58s WALL ( 212180 calls) interpolate : 0.04s CPU 0.04s WALL ( 68 calls) Parallel routines fft_scatter : 6.62s CPU 6.83s WALL ( 212511 calls) PWSCF : 43.46s CPU 45.21s WALL This run was terminated on: 13:37:33 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=