Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:31:36 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 54 32 9 1577 732 117 Max 55 33 10 1581 746 121 Sum 1945 1165 349 56833 26565 4279 bravais-lattice index = 14 lattice parameter (alat) = 10.4587 a.u. unit-cell volume = 808.9516 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 39.0000 Ry charge density cutoff = 258.0000 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)= 10.458735 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 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 PseudoPot. # 2 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Al 3.00 26.98150 Al( 1.00) Y 11.00 88.90590 Y( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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: 56833 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 26565 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 192, 42) NL pseudopotentials 0.30 Mb ( 96, 204) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1579) G-vector shells 0.00 Mb ( 408) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.49 Mb ( 192, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.26 Mb ( 204, 2, 42) 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 33.98281, renormalised to 34.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 38.3 Mb Self-consistent Calculation iteration # 1 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.17E-04, avg # of iterations = 4.2 total cpu time spent up to now is 10.9 secs total energy = -187.39710219 Ry Harris-Foulkes estimate = -187.41875799 Ry estimated scf accuracy < 0.04983871 Ry iteration # 2 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 3.1 total cpu time spent up to now is 14.7 secs total energy = -187.39695496 Ry Harris-Foulkes estimate = -187.41701627 Ry estimated scf accuracy < 0.03766888 Ry iteration # 3 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 3.2 total cpu time spent up to now is 18.1 secs total energy = -187.40724412 Ry Harris-Foulkes estimate = -187.40898190 Ry estimated scf accuracy < 0.00497388 Ry iteration # 4 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-05, avg # of iterations = 3.3 total cpu time spent up to now is 21.4 secs total energy = -187.40798240 Ry Harris-Foulkes estimate = -187.40803661 Ry estimated scf accuracy < 0.00013618 Ry iteration # 5 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-07, avg # of iterations = 4.6 total cpu time spent up to now is 25.4 secs total energy = -187.40805151 Ry Harris-Foulkes estimate = -187.40805302 Ry estimated scf accuracy < 0.00000371 Ry iteration # 6 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-08, avg # of iterations = 3.6 total cpu time spent up to now is 28.9 secs total energy = -187.40805261 Ry Harris-Foulkes estimate = -187.40805263 Ry estimated scf accuracy < 0.00000005 Ry iteration # 7 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-10, avg # of iterations = 4.7 total cpu time spent up to now is 33.5 secs total energy = -187.40805265 Ry Harris-Foulkes estimate = -187.40805266 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.18E-11, avg # of iterations = 2.0 total cpu time spent up to now is 36.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3383 PWs) bands (ev): -32.7366 -32.7366 -32.6475 -32.6475 -13.8568 -13.8568 -13.6255 -13.6255 -12.4523 -12.4523 -12.4523 -12.4523 -12.1822 -12.1822 -12.1822 -12.1822 0.3274 0.3274 5.8027 5.8027 6.8371 6.8371 6.8500 6.8500 6.8500 6.8500 7.1038 7.1038 7.1688 7.1688 7.1688 7.1688 7.4880 7.4880 7.4880 7.4880 10.1890 10.1890 12.0153 12.0153 12.1435 12.1435 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 3341 PWs) bands (ev): -32.7321 -32.7321 -32.6519 -32.6519 -13.8484 -13.8484 -13.6413 -13.6413 -12.4622 -12.4622 -12.4329 -12.4329 -12.1981 -12.1981 -12.1723 -12.1723 0.5349 0.5349 4.8734 4.8734 6.3179 6.3179 6.3286 6.3286 6.4858 6.4858 7.3375 7.3375 7.3702 7.3702 8.1232 8.1232 8.1413 8.1413 8.2319 8.2319 10.8697 10.8697 11.5312 11.5312 12.0702 12.0707 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 3332 PWs) bands (ev): -32.7214 -32.7214 -32.6625 -32.6625 -13.8269 -13.8269 -13.6774 -13.6774 -12.4802 -12.4802 -12.3850 -12.3850 -12.2388 -12.2388 -12.1545 -12.1545 1.1003 1.1003 3.5829 3.5829 5.8813 5.8813 5.8912 5.8912 6.2035 6.2035 7.6374 7.6374 7.6752 7.6752 8.9854 8.9854 9.0219 9.0219 9.4548 9.4548 10.6993 10.6993 11.9236 11.9236 11.9696 11.9696 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 0.1437 0.1437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 3316 PWs) bands (ev): -32.7142 -32.7142 -32.6697 -32.6697 -13.8115 -13.8115 -13.7001 -13.7001 -12.4885 -12.4885 -12.3469 -12.3469 -12.2734 -12.2734 -12.1463 -12.1463 1.6258 1.6258 2.8017 2.8017 5.7322 5.7322 5.7424 5.7424 6.1636 6.1636 7.8171 7.8171 7.8603 7.8603 9.2594 9.2594 9.3707 9.3707 9.4121 9.4121 11.3983 11.3983 11.4472 11.4472 11.6250 11.6250 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 0.9878 0.9878 0.7950 0.7950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 3341 PWs) bands (ev): -32.7321 -32.7321 -32.6519 -32.6519 -13.8484 -13.8484 -13.6413 -13.6413 -12.4622 -12.4622 -12.4329 -12.4329 -12.1981 -12.1981 -12.1723 -12.1723 0.5349 0.5349 4.8734 4.8734 6.3179 6.3179 6.3286 6.3286 6.4858 6.4858 7.3375 7.3375 7.3702 7.3702 8.1233 8.1233 8.1413 8.1413 8.2319 8.2319 10.8697 10.8697 11.5312 11.5312 12.0701 12.0702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 3339 PWs) bands (ev): -32.7305 -32.7305 -32.6534 -32.6534 -13.8453 -13.8453 -13.6468 -13.6468 -12.4495 -12.4495 -12.4444 -12.4444 -12.1878 -12.1878 -12.1828 -12.1828 0.6023 0.6023 4.6889 4.6889 6.2317 6.2317 6.2496 6.2496 6.5787 6.5787 7.0183 7.0183 7.7248 7.7248 8.0848 8.0848 8.0973 8.0973 8.6051 8.6051 11.0749 11.0749 11.7942 11.7942 11.9024 11.9024 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 3328 PWs) bands (ev): -32.7214 -32.7214 -32.6625 -32.6625 -13.8271 -13.8271 -13.6772 -13.6772 -12.4701 -12.4701 -12.4037 -12.4037 -12.2217 -12.2217 -12.1632 -12.1632 1.0452 1.0452 3.8094 3.8094 5.4144 5.4144 5.9303 5.9303 6.7672 6.7672 7.3275 7.3275 7.9447 7.9447 8.5443 8.5443 8.9255 8.9255 9.3886 9.3886 11.0925 11.0925 11.6445 11.6445 11.7923 11.7923 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 0.9563 0.9563 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 3321 PWs) bands (ev): -32.7112 -32.7112 -32.6727 -32.6727 -13.8054 -13.8054 -13.7084 -13.7084 -12.4869 -12.4869 -12.3472 -12.3472 -12.2724 -12.2724 -12.1474 -12.1474 1.6647 1.6647 2.9363 2.9363 4.9658 4.9658 5.7327 5.7327 6.9381 6.9381 7.6830 7.6830 8.0771 8.0771 8.7280 8.7280 9.4222 9.4222 9.9352 9.9352 11.0509 11.0509 11.2155 11.2155 11.3212 11.3212 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 0.6491 0.6491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 3334 PWs) bands (ev): -32.7142 -32.7142 -32.6697 -32.6697 -13.8120 -13.8120 -13.6995 -13.6995 -12.4865 -12.4865 -12.3550 -12.3550 -12.2655 -12.2655 -12.1481 -12.1481 1.4696 1.4696 3.2094 3.2094 4.9309 4.9309 5.7577 5.7577 7.1432 7.1432 7.6838 7.6838 7.8042 7.8042 8.9607 8.9607 9.2509 9.2509 9.7837 9.7837 10.6875 10.6875 11.0278 11.0278 11.7598 11.7599 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 3325 PWs) bands (ev): -32.7253 -32.7253 -32.6586 -32.6586 -13.8351 -13.8351 -13.6644 -13.6644 -12.4723 -12.4723 -12.4066 -12.4066 -12.2198 -12.2198 -12.1621 -12.1621 0.8610 0.8610 4.1675 4.1675 5.3924 5.3924 6.0113 6.0113 7.0720 7.0720 7.4265 7.4265 7.7319 7.7319 8.0939 8.0939 8.7294 8.7294 9.2843 9.2843 11.1534 11.1534 11.2749 11.2749 11.6694 11.6694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 3332 PWs) bands (ev): -32.7214 -32.7214 -32.6625 -32.6625 -13.8269 -13.8269 -13.6774 -13.6774 -12.4802 -12.4802 -12.3850 -12.3850 -12.2388 -12.2388 -12.1545 -12.1545 1.1003 1.1003 3.5829 3.5829 5.8813 5.8813 5.8912 5.8912 6.2035 6.2035 7.6374 7.6374 7.6752 7.6752 8.9854 8.9854 9.0219 9.0219 9.4548 9.4548 10.6993 10.6993 11.9236 11.9237 11.9696 11.9696 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 0.1438 0.1438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 3328 PWs) bands (ev): -32.7214 -32.7214 -32.6625 -32.6625 -13.8271 -13.8271 -13.6772 -13.6772 -12.4701 -12.4701 -12.4037 -12.4037 -12.2217 -12.2217 -12.1632 -12.1632 1.0452 1.0452 3.8094 3.8094 5.4144 5.4144 5.9303 5.9303 6.7672 6.7672 7.3275 7.3275 7.9447 7.9447 8.5443 8.5443 8.9255 8.9255 9.3885 9.3885 11.0925 11.0925 11.6445 11.6445 11.7923 11.7924 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 0.9563 0.9563 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 3347 PWs) bands (ev): -32.7143 -32.7143 -32.6697 -32.6697 -13.8120 -13.8120 -13.6993 -13.6993 -12.4417 -12.4417 -12.4327 -12.4327 -12.1949 -12.1949 -12.1860 -12.1860 1.3380 1.3380 3.3807 3.3807 5.8346 5.8346 5.8480 5.8480 6.0150 6.0150 6.9904 6.9904 8.4288 8.4288 9.1596 9.1596 9.3380 9.3380 9.3450 9.3450 11.0833 11.0833 11.2494 11.2494 11.3207 11.3207 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 0.9989 0.9989 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 3334 PWs) bands (ev): -32.7031 -32.7031 -32.6809 -32.6809 -13.7875 -13.7875 -13.7308 -13.7308 -12.4711 -12.4711 -12.3824 -12.3824 -12.2383 -12.2383 -12.1600 -12.1600 1.8774 1.8774 2.8086 2.8086 4.9860 4.9860 5.7232 5.7232 6.4742 6.4742 7.3274 7.3274 8.7373 8.7373 8.9981 8.9981 9.6004 9.6004 10.2252 10.2252 10.6230 10.6230 10.6998 10.6998 11.4389 11.4392 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 3318 PWs) bands (ev): -32.7031 -32.7031 -32.6808 -32.6808 -13.7880 -13.7880 -13.7304 -13.7304 -12.4880 -12.4880 -12.3232 -12.3232 -12.2947 -12.2947 -12.1458 -12.1458 1.9783 1.9783 2.7816 2.7816 4.5091 4.5091 5.6840 5.6840 6.8641 6.8641 8.3229 8.3229 8.4113 8.4113 8.4741 8.4741 9.4170 9.4170 10.2331 10.2331 10.5383 10.5383 10.7030 10.7030 11.1128 11.1128 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 0.7296 0.7296 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 3334 PWs) bands (ev): -32.7142 -32.7142 -32.6697 -32.6697 -13.8120 -13.8120 -13.6995 -13.6995 -12.4865 -12.4865 -12.3550 -12.3550 -12.2655 -12.2655 -12.1481 -12.1481 1.4696 1.4696 3.2094 3.2094 4.9309 4.9309 5.7577 5.7577 7.1432 7.1432 7.6838 7.6838 7.8041 7.8041 8.9607 8.9607 9.2509 9.2509 9.7837 9.7837 10.6875 10.6875 11.0278 11.0278 11.7598 11.7599 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 3316 PWs) bands (ev): -32.7142 -32.7142 -32.6697 -32.6697 -13.8115 -13.8115 -13.7001 -13.7001 -12.4885 -12.4885 -12.3469 -12.3469 -12.2734 -12.2734 -12.1463 -12.1463 1.6257 1.6257 2.8017 2.8017 5.7322 5.7322 5.7425 5.7425 6.1636 6.1636 7.8170 7.8170 7.8603 7.8603 9.2593 9.2593 9.3707 9.3707 9.4121 9.4121 11.3983 11.3983 11.4472 11.4472 11.6250 11.6250 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 0.9878 0.9878 0.7949 0.7949 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 3321 PWs) bands (ev): -32.7112 -32.7112 -32.6727 -32.6727 -13.8054 -13.8054 -13.7084 -13.7084 -12.4869 -12.4869 -12.3472 -12.3472 -12.2724 -12.2724 -12.1474 -12.1474 1.6647 1.6647 2.9363 2.9363 4.9658 4.9658 5.7327 5.7327 6.9381 6.9381 7.6830 7.6830 8.0771 8.0771 8.7280 8.7280 9.4222 9.4222 9.9352 9.9352 11.0509 11.0509 11.2155 11.2155 11.3212 11.3212 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 0.6491 0.6491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 3334 PWs) bands (ev): -32.7031 -32.7031 -32.6809 -32.6809 -13.7875 -13.7875 -13.7308 -13.7308 -12.4711 -12.4711 -12.3824 -12.3824 -12.2383 -12.2383 -12.1600 -12.1600 1.8774 1.8774 2.8086 2.8086 4.9860 4.9860 5.7232 5.7232 6.4742 6.4742 7.3274 7.3274 8.7373 8.7373 8.9981 8.9981 9.6004 9.6004 10.2252 10.2252 10.6230 10.6230 10.6998 10.6998 11.4388 11.4390 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 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 ( 3306 PWs) bands (ev): -32.6919 -32.6919 -32.6919 -32.6919 -13.7603 -13.7603 -13.7603 -13.7603 -12.4330 -12.4330 -12.4330 -12.4330 -12.1924 -12.1924 -12.1924 -12.1924 2.3058 2.3058 2.3058 2.3058 5.7177 5.7177 5.7177 5.7177 6.2276 6.2276 6.2276 6.2276 9.5744 9.5744 9.5744 9.5744 10.2695 10.2695 10.2696 10.2696 10.3623 10.3623 10.3625 10.3627 10.5932 10.5932 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 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 0.2887-0.2041 ( 3328 PWs) bands (ev): -32.7214 -32.7214 -32.6625 -32.6625 -13.8271 -13.8271 -13.6772 -13.6772 -12.4701 -12.4701 -12.4037 -12.4037 -12.2217 -12.2217 -12.1632 -12.1632 1.0452 1.0452 3.8094 3.8094 5.4144 5.4144 5.9303 5.9303 6.7672 6.7672 7.3275 7.3275 7.9447 7.9447 8.5443 8.5443 8.9255 8.9255 9.3885 9.3885 11.0925 11.0925 11.6445 11.6445 11.7923 11.7923 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 0.9563 0.9563 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3325 PWs) bands (ev): -32.7253 -32.7253 -32.6586 -32.6586 -13.8351 -13.8351 -13.6644 -13.6644 -12.4723 -12.4723 -12.4066 -12.4066 -12.2198 -12.2198 -12.1621 -12.1621 0.8610 0.8610 4.1675 4.1675 5.3924 5.3924 6.0113 6.0113 7.0720 7.0720 7.4265 7.4265 7.7319 7.7319 8.0939 8.0939 8.7294 8.7294 9.2843 9.2843 11.1534 11.1534 11.2749 11.2749 11.6694 11.6694 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 3317 PWs) bands (ev): -32.7112 -32.7112 -32.6727 -32.6727 -13.8057 -13.8057 -13.7080 -13.7080 -12.4801 -12.4801 -12.3691 -12.3691 -12.2516 -12.2516 -12.1531 -12.1531 1.5370 1.5370 3.2227 3.2227 4.8799 4.8799 5.5923 5.5923 7.2831 7.2831 7.5752 7.5752 7.8628 7.8628 9.0565 9.0565 9.0984 9.0984 10.0115 10.0115 10.6747 10.6747 10.9018 10.9018 11.8136 11.8136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 3314 PWs) bands (ev): -32.7030 -32.7030 -32.6808 -32.6808 -13.7879 -13.7879 -13.7304 -13.7304 -12.4880 -12.4880 -12.3233 -12.3233 -12.2946 -12.2946 -12.1458 -12.1458 1.9870 1.9870 2.7539 2.7539 4.6412 4.6412 5.4208 5.4208 7.4854 7.4854 7.6771 7.6771 8.2869 8.2869 8.6062 8.6062 9.4067 9.4067 10.3469 10.3469 10.5907 10.5907 10.7902 10.7902 11.4074 11.4074 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 0.8522 0.8522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 3321 PWs) bands (ev): -32.7112 -32.7112 -32.6727 -32.6727 -13.8054 -13.8054 -13.7084 -13.7084 -12.4869 -12.4869 -12.3472 -12.3472 -12.2724 -12.2724 -12.1474 -12.1474 1.6647 1.6647 2.9363 2.9363 4.9658 4.9658 5.7327 5.7327 6.9381 6.9381 7.6830 7.6830 8.0771 8.0771 8.7280 8.7280 9.4222 9.4222 9.9352 9.9352 11.0509 11.0509 11.2155 11.2155 11.3212 11.3212 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 0.6490 0.6490 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 3334 PWs) bands (ev): -32.7142 -32.7142 -32.6697 -32.6697 -13.8120 -13.8120 -13.6995 -13.6995 -12.4865 -12.4865 -12.3550 -12.3550 -12.2655 -12.2655 -12.1481 -12.1481 1.4696 1.4696 3.2094 3.2094 4.9309 4.9309 5.7577 5.7577 7.1432 7.1432 7.6838 7.6838 7.8041 7.8041 8.9607 8.9607 9.2509 9.2509 9.7837 9.7837 10.6875 10.6875 11.0278 11.0278 11.7598 11.7599 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 3317 PWs) bands (ev): -32.7112 -32.7112 -32.6727 -32.6727 -13.8057 -13.8057 -13.7080 -13.7080 -12.4801 -12.4801 -12.3691 -12.3691 -12.2516 -12.2516 -12.1531 -12.1531 1.5370 1.5370 3.2227 3.2227 4.8799 4.8799 5.5923 5.5923 7.2831 7.2831 7.5752 7.5752 7.8628 7.8628 9.0565 9.0565 9.0984 9.0984 10.0115 10.0115 10.6747 10.6747 10.9018 10.9018 11.8136 11.8136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 3334 PWs) bands (ev): -32.7031 -32.7031 -32.6809 -32.6809 -13.7875 -13.7875 -13.7308 -13.7308 -12.4711 -12.4711 -12.3824 -12.3824 -12.2383 -12.2383 -12.1600 -12.1600 1.8774 1.8774 2.8086 2.8086 4.9860 4.9860 5.7232 5.7232 6.4742 6.4742 7.3274 7.3274 8.7373 8.7373 8.9981 8.9981 9.6004 9.6004 10.2252 10.2252 10.6230 10.6230 10.6998 10.6998 11.4389 11.4393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 3332 PWs) bands (ev): -32.6920 -32.6920 -32.6920 -32.6920 -13.7674 -13.7674 -13.7533 -13.7533 -12.4803 -12.4803 -12.3550 -12.3550 -12.2634 -12.2634 -12.1519 -12.1519 2.3589 2.3589 2.3732 2.3732 5.0268 5.0268 5.0584 5.0584 7.2957 7.2957 7.3034 7.3034 8.7287 8.7287 8.7318 8.7318 9.9198 9.9198 9.9441 9.9441 10.5943 10.5943 10.6130 10.6131 11.7461 11.7463 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 3314 PWs) bands (ev): -32.7030 -32.7030 -32.6808 -32.6808 -13.7879 -13.7879 -13.7304 -13.7304 -12.4880 -12.4880 -12.3233 -12.3233 -12.2946 -12.2946 -12.1458 -12.1458 1.9870 1.9870 2.7539 2.7539 4.6412 4.6412 5.4208 5.4208 7.4854 7.4854 7.6771 7.6771 8.2869 8.2869 8.6062 8.6062 9.4067 9.4067 10.3469 10.3469 10.5907 10.5907 10.7902 10.7902 11.4074 11.4074 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 0.8522 0.8522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 3318 PWs) bands (ev): -32.7031 -32.7031 -32.6808 -32.6808 -13.7880 -13.7880 -13.7304 -13.7304 -12.4880 -12.4880 -12.3232 -12.3232 -12.2947 -12.2947 -12.1458 -12.1458 1.9783 1.9783 2.7816 2.7816 4.5091 4.5091 5.6840 5.6840 6.8641 6.8641 8.3229 8.3229 8.4113 8.4113 8.4741 8.4741 9.4171 9.4171 10.2331 10.2331 10.5383 10.5383 10.7030 10.7030 11.1128 11.1128 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 0.7295 0.7295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 3314 PWs) bands (ev): -32.7030 -32.7030 -32.6808 -32.6808 -13.7879 -13.7879 -13.7304 -13.7304 -12.4880 -12.4880 -12.3233 -12.3233 -12.2946 -12.2946 -12.1458 -12.1458 1.9870 1.9870 2.7539 2.7539 4.6412 4.6412 5.4208 5.4208 7.4854 7.4854 7.6771 7.6771 8.2869 8.2869 8.6063 8.6063 9.4067 9.4067 10.3469 10.3469 10.5907 10.5907 10.7902 10.7902 11.4074 11.4074 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 0.8521 0.8521 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.4305 ev ! total energy = -187.40805266 Ry Harris-Foulkes estimate = -187.40805266 Ry estimated scf accuracy < 9.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -40.15223526 Ry hartree contribution = 32.37792934 Ry xc contribution = -46.31762602 Ry ewald contribution = -133.31572588 Ry smearing contrib. (-TS) = -0.00039485 Ry convergence has been achieved in 8 iterations Writing output data file YAl2.save init_run : 1.89s CPU 1.97s WALL ( 1 calls) electrons : 32.01s CPU 32.52s WALL ( 1 calls) Called by init_run: wfcinit : 1.66s CPU 1.69s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 26.03s CPU 26.50s WALL ( 9 calls) sum_band : 5.21s CPU 5.23s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.03s WALL ( 9 calls) newd : 0.76s CPU 0.78s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 608 calls) cegterg : 24.52s CPU 24.83s WALL ( 288 calls) Called by sum_band: sum_band:bec : 1.76s CPU 1.77s WALL ( 288 calls) addusdens : 0.34s CPU 0.34s WALL ( 9 calls) Called by *egterg: h_psi : 17.68s CPU 17.93s WALL ( 1325 calls) s_psi : 1.36s CPU 1.31s WALL ( 1325 calls) g_psi : 0.03s CPU 0.03s WALL ( 1005 calls) cdiaghg : 5.53s CPU 5.58s WALL ( 1261 calls) cegterg:over : 0.50s CPU 0.52s WALL ( 1005 calls) cegterg:upda : 0.44s CPU 0.43s WALL ( 1005 calls) cegterg:last : 0.13s CPU 0.14s WALL ( 288 calls) cdiaghg:chol : 0.30s CPU 0.33s WALL ( 1261 calls) cdiaghg:inve : 0.12s CPU 0.16s WALL ( 1261 calls) cdiaghg:para : 0.29s CPU 0.33s WALL ( 2522 calls) Called by h_psi: h_psi:vloc : 15.01s CPU 15.19s WALL ( 1325 calls) h_psi:vnl : 2.64s CPU 2.72s WALL ( 1325 calls) add_vuspsi : 1.59s CPU 1.54s WALL ( 1325 calls) General routines calbec : 1.38s CPU 1.50s WALL ( 1613 calls) fft : 0.09s CPU 0.08s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 16.45s CPU 16.74s WALL ( 167216 calls) interpolate : 0.03s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 5.07s CPU 5.22s WALL ( 167561 calls) PWSCF : 36.67s CPU 38.33s WALL This run was terminated on: 18:32:15 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=