Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:32:19 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 96 45 12 7110 2298 340 Max 97 46 13 7117 2330 351 Sum 3489 1649 465 256063 83371 12417 bravais-lattice index = 14 lattice parameter (alat) = 7.0846 a.u. unit-cell volume = 589.8586 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 103.0000 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)= 7.084583 celldm(2)= 1.000000 celldm(3)= 1.658842 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.658842 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.602830 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Li 3.00 6.94100 Li( 1.00) Be 4.00 9.01220 Be( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1507075), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3014150), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1507075), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.3014150), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1507075), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.3014150), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1507075), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.3014150), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.1507075), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.3014150), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.1507075), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.3014150), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.1507075), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.3014150), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.1507075), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.3014150), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.1507075), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.3014150), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.1507075), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.3014150), wk = 0.0204082 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0204082 Dense grid: 256063 G-vectors FFT dimensions: ( 72, 72, 120) Smooth grid: 83371 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 580, 32) NL pseudopotentials 0.37 Mb ( 290, 84) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.05 Mb ( 7113) G-vector shells 0.03 Mb ( 3340) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.13 Mb ( 580, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.08 Mb ( 84, 2, 32) Arrays for rho mixing 2.53 Mb ( 20736, 8) Initial potential from superposition of free atoms starting charge 23.99002, renormalised to 24.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 30.7 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 3.1 total cpu time spent up to now is 9.4 secs total energy = -129.72557008 Ry Harris-Foulkes estimate = -129.74842667 Ry estimated scf accuracy < 0.05745562 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-04, avg # of iterations = 3.1 total cpu time spent up to now is 12.7 secs total energy = -129.72699594 Ry Harris-Foulkes estimate = -129.74386487 Ry estimated scf accuracy < 0.02993032 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 2.4 total cpu time spent up to now is 15.9 secs total energy = -129.73509314 Ry Harris-Foulkes estimate = -129.73972437 Ry estimated scf accuracy < 0.01121657 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-05, avg # of iterations = 2.1 total cpu time spent up to now is 18.8 secs total energy = -129.73728470 Ry Harris-Foulkes estimate = -129.73730939 Ry estimated scf accuracy < 0.00019218 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-07, avg # of iterations = 3.2 total cpu time spent up to now is 22.2 secs total energy = -129.73731985 Ry Harris-Foulkes estimate = -129.73732070 Ry estimated scf accuracy < 0.00000570 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-08, avg # of iterations = 2.8 total cpu time spent up to now is 25.6 secs total energy = -129.73732200 Ry Harris-Foulkes estimate = -129.73732250 Ry estimated scf accuracy < 0.00000093 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-09, avg # of iterations = 2.0 total cpu time spent up to now is 29.1 secs total energy = -129.73732218 Ry Harris-Foulkes estimate = -129.73732218 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-11, avg # of iterations = 3.4 total cpu time spent up to now is 32.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10449 PWs) bands (ev): -95.0811 -95.0811 -95.0794 -95.0794 -40.7255 -40.7255 -40.7186 -40.7186 -6.6600 -6.6600 -4.9290 -4.9290 0.5541 0.5541 2.7447 2.7447 2.8534 2.8534 5.2544 5.2544 5.7991 5.7991 5.9714 5.9714 7.1840 7.1840 7.9915 7.9915 8.8920 8.8920 9.0113 9.0113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1507 ( 10394 PWs) bands (ev): -95.0811 -95.0811 -95.0794 -95.0794 -40.7255 -40.7255 -40.7186 -40.7186 -6.5990 -6.5990 -5.0818 -5.0818 1.1027 1.1027 2.8133 2.8133 2.9215 2.9215 4.3484 4.3484 5.4929 5.4929 5.6767 5.6767 6.9546 6.9546 8.0871 8.0871 8.8463 8.8463 9.7886 9.7886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3014 ( 10478 PWs) bands (ev): -95.0811 -95.0811 -95.0794 -95.0794 -40.7255 -40.7255 -40.7186 -40.7186 -6.5274 -6.5274 -5.2383 -5.2383 2.1518 2.1518 2.8955 2.8955 2.9981 2.9981 3.0003 3.0003 5.2308 5.2308 5.4115 5.4115 6.8640 6.8640 8.2438 8.2438 8.6235 8.6235 10.4358 10.4358 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 10401 PWs) bands (ev): -95.0810 -95.0810 -95.0795 -95.0795 -40.7250 -40.7250 -40.7188 -40.7188 -6.5169 -6.5169 -4.8776 -4.8776 0.6702 0.6702 1.8930 1.8930 2.9828 2.9828 4.5851 4.5851 5.1688 5.1688 5.8992 5.8992 7.5812 7.5812 8.8827 8.8827 9.0352 9.0352 9.8440 9.8440 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1507 ( 10422 PWs) bands (ev): -95.0810 -95.0810 -95.0795 -95.0795 -40.7250 -40.7250 -40.7188 -40.7188 -6.4578 -6.4578 -5.0179 -5.0179 1.1190 1.1190 1.9735 1.9735 3.0496 3.0496 3.9970 3.9970 4.9668 4.9668 5.6447 5.6447 7.4582 7.4582 8.9024 8.9024 9.1696 9.1696 9.6989 9.6989 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.3014 ( 10456 PWs) bands (ev): -95.0810 -95.0810 -95.0795 -95.0795 -40.7250 -40.7250 -40.7188 -40.7188 -6.3884 -6.3884 -5.1631 -5.1631 1.8013 1.8013 2.0232 2.0232 3.1231 3.1231 3.4083 3.4083 4.4826 4.4826 5.4042 5.4042 7.4422 7.4422 9.1118 9.1118 9.2340 9.2340 10.3817 10.3819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 10405 PWs) bands (ev): -95.0807 -95.0807 -95.0797 -95.0797 -40.7238 -40.7238 -40.7195 -40.7195 -6.1120 -6.1120 -4.8242 -4.8242 0.6907 0.6907 0.9083 0.9083 3.0068 3.0068 3.5097 3.5097 4.3819 4.3819 5.7716 5.7716 8.0269 8.0269 9.2060 9.2060 9.8851 9.8851 10.6244 10.6245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1507 ( 10414 PWs) bands (ev): -95.0807 -95.0807 -95.0797 -95.0797 -40.7238 -40.7238 -40.7195 -40.7195 -6.0606 -6.0606 -4.9203 -4.9203 0.5205 0.5205 1.2454 1.2454 2.9917 2.9917 3.5714 3.5714 4.5611 4.5611 5.6337 5.6337 7.8929 7.8929 8.5663 8.5663 9.7236 9.7236 10.1526 10.1526 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.3014 ( 10446 PWs) bands (ev): -95.0807 -95.0807 -95.0797 -95.0797 -40.7238 -40.7238 -40.7195 -40.7195 -6.0005 -6.0005 -5.0237 -5.0237 0.5133 0.5133 1.2830 1.2830 3.6278 3.6278 3.7639 3.7639 3.9122 3.9122 5.4866 5.4866 7.9535 7.9535 8.9583 8.9583 8.9897 8.9897 10.1048 10.1052 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 10441 PWs) bands (ev): -95.0804 -95.0804 -95.0800 -95.0800 -40.7223 -40.7223 -40.7207 -40.7207 -5.5401 -5.5401 -5.0234 -5.0234 0.2533 0.2533 0.6426 0.6426 2.6318 2.6318 3.3741 3.3741 4.3148 4.3148 5.1975 5.1975 8.5682 8.5682 9.0703 9.0703 10.4769 10.4769 10.5565 10.5566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1507 ( 10422 PWs) bands (ev): -95.0804 -95.0804 -95.0800 -95.0800 -40.7223 -40.7223 -40.7207 -40.7207 -5.5110 -5.5110 -5.0477 -5.0477 0.0538 0.0538 0.4798 0.4798 3.1330 3.1330 3.8620 3.8620 4.3615 4.3615 5.1873 5.1873 8.4813 8.4813 8.6773 8.6773 9.3539 9.3539 9.7696 9.7698 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.3014 ( 10394 PWs) bands (ev): -95.0804 -95.0804 -95.0800 -95.0800 -40.7223 -40.7223 -40.7207 -40.7207 -5.4778 -5.4778 -5.0762 -5.0762 -0.0762 -0.0762 0.3019 0.3019 4.0101 4.0101 4.0564 4.0564 4.4187 4.4187 5.1732 5.1732 8.0736 8.0736 8.2348 8.2348 8.5961 8.5961 9.2875 9.2875 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 10414 PWs) bands (ev): -95.0809 -95.0809 -95.0795 -95.0795 -40.7246 -40.7246 -40.7190 -40.7190 -6.3747 -6.3747 -4.8207 -4.8207 0.7914 0.7914 1.9923 1.9923 2.1193 2.1193 4.5158 4.5158 4.7107 4.7107 5.1663 5.1663 8.6419 8.6419 8.7692 8.7692 9.6995 9.6995 9.7788 9.7788 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1507 ( 10434 PWs) bands (ev): -95.0809 -95.0809 -95.0795 -95.0795 -40.7246 -40.7246 -40.7190 -40.7190 -6.3174 -6.3174 -4.9501 -4.9501 1.1716 1.1716 2.0400 2.0400 2.2013 2.2013 4.0620 4.0620 4.3884 4.3884 5.1894 5.1894 8.5487 8.5487 9.1961 9.1961 9.3900 9.3900 10.0660 10.0660 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.3014 ( 10428 PWs) bands (ev): -95.0809 -95.0809 -95.0795 -95.0795 -40.7246 -40.7246 -40.7190 -40.7190 -6.2503 -6.2503 -5.0852 -5.0852 1.7420 1.7420 1.9772 1.9772 2.2994 2.2994 3.7183 3.7183 4.1033 4.1033 4.8795 4.8795 8.5428 8.5428 9.4501 9.4501 9.6978 9.6978 10.3459 10.3461 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 10421 PWs) bands (ev): -95.0807 -95.0807 -95.0797 -95.0797 -40.7235 -40.7235 -40.7196 -40.7196 -5.9735 -5.9735 -4.7489 -4.7489 0.8300 0.8300 1.0465 1.0465 2.4936 2.4936 3.0022 3.0022 4.5003 4.5003 4.6317 4.6317 8.7006 8.7006 9.1375 9.1375 9.5375 9.5375 10.8418 10.8419 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1507 ( 10420 PWs) bands (ev): -95.0807 -95.0807 -95.0797 -95.0797 -40.7235 -40.7235 -40.7196 -40.7196 -5.9239 -5.9239 -4.8389 -4.8389 0.6713 0.6713 1.3615 1.3615 2.4344 2.4344 3.1706 3.1706 4.3399 4.3399 4.7114 4.7114 8.4784 8.4784 9.3061 9.3061 9.6571 9.6571 9.8618 9.8618 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.3014 ( 10436 PWs) bands (ev): -95.0807 -95.0807 -95.0797 -95.0797 -40.7235 -40.7235 -40.7196 -40.7196 -5.8660 -5.8660 -4.9360 -4.9360 0.6594 0.6594 1.4034 1.4034 2.5291 2.5291 3.5833 3.5833 4.0880 4.0880 4.5388 4.5388 8.3727 8.3727 9.3756 9.3756 9.4476 9.4476 9.8197 9.8197 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 10397 PWs) bands (ev): -95.0804 -95.0804 -95.0800 -95.0800 -40.7221 -40.7221 -40.7207 -40.7207 -5.4118 -5.4118 -4.9183 -4.9183 0.3721 0.3721 0.7674 0.7674 2.6011 2.6011 2.9521 2.9521 3.8482 3.8482 4.1802 4.1802 8.8768 8.8768 9.0193 9.0193 10.0932 10.0932 10.3377 10.3377 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1507 ( 10402 PWs) bands (ev): -95.0804 -95.0804 -95.0800 -95.0800 -40.7221 -40.7221 -40.7207 -40.7207 -5.3843 -5.3843 -4.9420 -4.9420 0.1913 0.1913 0.6095 0.6095 2.9070 2.9070 3.3499 3.3499 3.9861 3.9861 4.2000 4.2000 8.1896 8.1896 8.7521 8.7521 9.8413 9.8413 10.1584 10.1584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.3014 ( 10410 PWs) bands (ev): -95.0804 -95.0804 -95.0800 -95.0800 -40.7221 -40.7221 -40.7207 -40.7207 -5.3529 -5.3529 -4.9697 -4.9697 0.0705 0.0705 0.4420 0.4420 3.1897 3.1897 3.8421 3.8421 4.0323 4.0323 4.2833 4.2833 7.7268 7.7268 8.2676 8.2676 9.5240 9.5240 9.8632 9.8632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 10408 PWs) bands (ev): -95.0805 -95.0805 -95.0799 -95.0799 -40.7227 -40.7227 -40.7200 -40.7200 -5.5873 -5.5873 -4.6117 -4.6117 1.0365 1.0365 1.3385 1.3385 1.4120 1.4120 2.6603 2.6603 3.2491 3.2491 4.3636 4.3636 7.9633 7.9633 7.9914 7.9914 9.7349 9.7349 10.9427 10.9427 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1507 ( 10425 PWs) bands (ev): -95.0805 -95.0805 -95.0799 -95.0799 -40.7227 -40.7227 -40.7200 -40.7200 -5.5453 -5.5453 -4.6780 -4.6780 1.0688 1.0688 1.1696 1.1696 1.5258 1.5258 2.9344 2.9344 3.0939 3.0939 4.3821 4.3821 7.8332 7.8332 8.7260 8.7260 9.1002 9.1002 10.7770 10.7770 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.3014 ( 10414 PWs) bands (ev): -95.0805 -95.0805 -95.0799 -95.0799 -40.7227 -40.7227 -40.7200 -40.7200 -5.4963 -5.4963 -4.7507 -4.7507 0.9832 0.9832 1.2894 1.2894 1.5066 1.5066 2.6459 2.6459 3.6831 3.6831 4.2462 4.2462 7.4713 7.4713 8.8025 8.8025 10.3700 10.3700 10.5276 10.5276 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 10399 PWs) bands (ev): -95.0803 -95.0803 -95.0801 -95.0801 -40.7216 -40.7216 -40.7207 -40.7207 -5.0685 -5.0685 -4.6685 -4.6685 0.5892 0.5892 0.9712 0.9712 1.8846 1.8846 2.3288 2.3288 3.0302 3.0302 3.6540 3.6540 7.5990 7.5990 7.7976 7.7976 8.9482 8.9482 9.5785 9.5785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1507 ( 10414 PWs) bands (ev): -95.0803 -95.0803 -95.0801 -95.0801 -40.7216 -40.7216 -40.7207 -40.7207 -5.0468 -5.0468 -4.6891 -4.6891 0.5299 0.5299 0.8774 0.8774 1.7846 1.7846 2.5294 2.5294 3.0798 3.0798 3.7982 3.7982 7.4286 7.4286 7.9442 7.9442 9.2616 9.2616 10.2968 10.2968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.3014 ( 10400 PWs) bands (ev): -95.0803 -95.0803 -95.0801 -95.0801 -40.7216 -40.7216 -40.7207 -40.7207 -5.0221 -5.0221 -4.7127 -4.7127 0.4762 0.4762 0.7848 0.7848 1.7966 1.7966 2.4725 2.4725 3.3137 3.3137 3.9078 3.9078 7.3565 7.3565 8.1594 8.1594 9.6591 9.6591 10.1742 10.1742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 10384 PWs) bands (ev): -95.0803 -95.0803 -95.0802 -95.0802 -40.7211 -40.7211 -40.7208 -40.7208 -4.6672 -4.6672 -4.4983 -4.4983 0.4245 0.4245 0.6047 0.6047 1.8815 1.8815 2.4661 2.4661 2.4774 2.4774 3.1692 3.1692 7.1672 7.1672 7.3733 7.3733 7.9848 7.9848 8.3650 8.3650 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1507 ( 10374 PWs) bands (ev): -95.0803 -95.0803 -95.0802 -95.0802 -40.7211 -40.7211 -40.7208 -40.7208 -4.6589 -4.6589 -4.5082 -4.5082 0.5394 0.5394 0.6779 0.6779 1.6238 1.6238 2.1778 2.1778 2.5959 2.5959 3.1508 3.1508 7.3823 7.3823 8.1182 8.1182 8.1441 8.1441 9.0583 9.0583 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.3014 ( 10396 PWs) bands (ev): -95.0803 -95.0803 -95.0802 -95.0802 -40.7211 -40.7211 -40.7208 -40.7208 -4.6492 -4.6492 -4.5192 -4.5192 0.6934 0.6934 0.7858 0.7858 1.3856 1.3856 1.8663 1.8663 2.6753 2.6753 3.1216 3.1216 7.7625 7.7625 8.3493 8.3493 9.6334 9.6335 10.2629 10.2640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.4119 ev ! total energy = -129.73732219 Ry Harris-Foulkes estimate = -129.73732219 Ry estimated scf accuracy < 6.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -56.33602517 Ry hartree contribution = 25.35672753 Ry xc contribution = -41.87475273 Ry ewald contribution = -56.88327182 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file LiBeAs.save init_run : 1.89s CPU 1.97s WALL ( 1 calls) electrons : 29.41s CPU 29.87s WALL ( 1 calls) Called by init_run: wfcinit : 1.51s CPU 1.55s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 24.42s CPU 24.76s WALL ( 9 calls) sum_band : 4.42s CPU 4.49s WALL ( 9 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.11s CPU 0.12s WALL ( 9 calls) newd : 0.32s CPU 0.35s WALL ( 9 calls) mix_rho : 0.07s CPU 0.07s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 570 calls) cegterg : 23.55s CPU 23.76s WALL ( 270 calls) Called by sum_band: sum_band:bec : 0.13s CPU 0.12s WALL ( 270 calls) addusdens : 0.42s CPU 0.43s WALL ( 9 calls) Called by *egterg: h_psi : 19.12s CPU 19.28s WALL ( 1053 calls) s_psi : 0.37s CPU 0.39s WALL ( 1053 calls) g_psi : 0.04s CPU 0.05s WALL ( 753 calls) cdiaghg : 2.96s CPU 2.96s WALL ( 993 calls) cegterg:over : 0.64s CPU 0.65s WALL ( 753 calls) cegterg:upda : 0.68s CPU 0.71s WALL ( 753 calls) cegterg:last : 0.21s CPU 0.21s WALL ( 270 calls) cdiaghg:chol : 0.20s CPU 0.20s WALL ( 993 calls) cdiaghg:inve : 0.05s CPU 0.05s WALL ( 993 calls) cdiaghg:para : 0.21s CPU 0.20s WALL ( 1986 calls) Called by h_psi: h_psi:vloc : 17.86s CPU 18.01s WALL ( 1053 calls) h_psi:vnl : 1.16s CPU 1.18s WALL ( 1053 calls) add_vuspsi : 0.50s CPU 0.45s WALL ( 1053 calls) General routines calbec : 0.87s CPU 0.94s WALL ( 1323 calls) fft : 0.20s CPU 0.23s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 19.27s CPU 19.28s WALL ( 115084 calls) interpolate : 0.08s CPU 0.09s WALL ( 72 calls) Parallel routines fft_scatter : 6.84s CPU 6.72s WALL ( 115429 calls) PWSCF : 33.82s CPU 35.34s WALL This run was terminated on: 20:32:54 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=