Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23: 3 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 81 29 8 6849 1535 236 Max 82 30 9 6857 1572 245 Sum 2917 1069 313 246763 56021 8669 bravais-lattice index = 14 lattice parameter (alat) = 6.9788 a.u. unit-cell volume = 568.6954 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.978758 celldm(2)= 1.000000 celldm(3)= 1.932034 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.932034 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.517589 ) 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 Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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 Hf 12.00 178.49000 Hf( 1.00) Be 4.00 9.01220 Be( 1.00) Si 4.00 28.08550 Si( 1.00) 24 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9660168 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9660168 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9660168 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9660168 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9660168 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9660168 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9660168 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9660168 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9660168 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9660168 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9660168 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9660168 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.1293973), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 -0.2587947), wk = 0.0030864 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.1283001 0.1293973), wk = 0.0370370 k( 6) = ( 0.0000000 0.1283001 -0.2587947), wk = 0.0185185 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 0.2566001 0.1293973), wk = 0.0370370 k( 9) = ( 0.0000000 0.2566001 -0.2587947), wk = 0.0185185 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0185185 k( 11) = ( 0.0000000 0.3849002 0.1293973), wk = 0.0370370 k( 12) = ( 0.0000000 0.3849002 -0.2587947), wk = 0.0185185 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0185185 k( 14) = ( 0.0000000 0.5132002 0.1293973), wk = 0.0370370 k( 15) = ( 0.0000000 0.5132002 -0.2587947), wk = 0.0185185 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0185185 k( 17) = ( 0.1111111 0.1924501 0.1293973), wk = 0.0370370 k( 18) = ( 0.1111111 0.1924501 -0.2587947), wk = 0.0185185 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0370370 k( 20) = ( 0.1111111 0.3207501 0.1293973), wk = 0.0740741 k( 21) = ( 0.1111111 0.3207501 -0.2587947), wk = 0.0370370 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0370370 k( 23) = ( 0.1111111 0.4490502 0.1293973), wk = 0.0740741 k( 24) = ( 0.1111111 0.4490502 -0.2587947), wk = 0.0370370 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0185185 k( 26) = ( 0.1111111 0.5773503 0.1293973), wk = 0.0370370 k( 27) = ( 0.1111111 0.5773503 -0.2587947), wk = 0.0185185 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0185185 k( 29) = ( 0.2222222 0.3849002 0.1293973), wk = 0.0370370 k( 30) = ( 0.2222222 0.3849002 -0.2587947), wk = 0.0185185 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0370370 k( 32) = ( 0.2222222 0.5132002 0.1293973), wk = 0.0740741 k( 33) = ( 0.2222222 0.5132002 -0.2587947), wk = 0.0370370 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0061728 k( 35) = ( 0.3333333 0.5773503 0.1293973), wk = 0.0123457 k( 36) = ( 0.3333333 0.5773503 -0.2587947), wk = 0.0061728 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030864 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0061728 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0030864 k( 4) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0185185 k( 5) = ( 0.0000000 0.1111111 0.2500000), wk = 0.0370370 k( 6) = ( 0.0000000 0.1111111 -0.5000000), wk = 0.0185185 k( 7) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 0.2222222 0.2500000), wk = 0.0370370 k( 9) = ( 0.0000000 0.2222222 -0.5000000), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 11) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0370370 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0185185 k( 13) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0185185 k( 14) = ( 0.0000000 0.4444444 0.2500000), wk = 0.0370370 k( 15) = ( 0.0000000 0.4444444 -0.5000000), wk = 0.0185185 k( 16) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0185185 k( 17) = ( 0.1111111 0.1111111 0.2500000), wk = 0.0370370 k( 18) = ( 0.1111111 0.1111111 -0.5000000), wk = 0.0185185 k( 19) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0370370 k( 20) = ( 0.1111111 0.2222222 0.2500000), wk = 0.0740741 k( 21) = ( 0.1111111 0.2222222 -0.5000000), wk = 0.0370370 k( 22) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0370370 k( 23) = ( 0.1111111 0.3333333 0.2500000), wk = 0.0740741 k( 24) = ( 0.1111111 0.3333333 -0.5000000), wk = 0.0370370 k( 25) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0185185 k( 26) = ( 0.1111111 0.4444444 0.2500000), wk = 0.0370370 k( 27) = ( 0.1111111 0.4444444 -0.5000000), wk = 0.0185185 k( 28) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0185185 k( 29) = ( 0.2222222 0.2222222 0.2500000), wk = 0.0370370 k( 30) = ( 0.2222222 0.2222222 -0.5000000), wk = 0.0185185 k( 31) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0370370 k( 32) = ( 0.2222222 0.3333333 0.2500000), wk = 0.0740741 k( 33) = ( 0.2222222 0.3333333 -0.5000000), wk = 0.0370370 k( 34) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0061728 k( 35) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0123457 k( 36) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0061728 Dense grid: 246763 G-vectors FFT dimensions: ( 72, 72, 128) Smooth grid: 56021 G-vectors FFT dimensions: ( 40, 40, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 404, 48) NL pseudopotentials 0.51 Mb ( 202, 164) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.05 Mb ( 6857) G-vector shells 0.02 Mb ( 3096) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.18 Mb ( 404, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.24 Mb ( 164, 2, 48) Arrays for rho mixing 2.53 Mb ( 20736, 8) Initial potential from superposition of free atoms starting charge 39.99496, renormalised to 40.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 52.2 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.09E-04, avg # of iterations = 2.3 total cpu time spent up to now is 14.8 secs total energy = -332.21516009 Ry Harris-Foulkes estimate = -332.46629281 Ry estimated scf accuracy < 0.34379923 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.59E-04, avg # of iterations = 3.5 total cpu time spent up to now is 21.3 secs total energy = -332.29938824 Ry Harris-Foulkes estimate = -332.41091723 Ry estimated scf accuracy < 0.19987052 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-04, avg # of iterations = 3.1 total cpu time spent up to now is 27.0 secs total energy = -332.34795372 Ry Harris-Foulkes estimate = -332.34907182 Ry estimated scf accuracy < 0.00276472 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-06, avg # of iterations = 6.5 total cpu time spent up to now is 34.9 secs total energy = -332.34906939 Ry Harris-Foulkes estimate = -332.34915906 Ry estimated scf accuracy < 0.00021251 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-07, avg # of iterations = 3.3 total cpu time spent up to now is 40.6 secs total energy = -332.34912038 Ry Harris-Foulkes estimate = -332.34912557 Ry estimated scf accuracy < 0.00001006 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-08, avg # of iterations = 3.1 total cpu time spent up to now is 46.1 secs total energy = -332.34912279 Ry Harris-Foulkes estimate = -332.34912285 Ry estimated scf accuracy < 0.00000018 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-10, avg # of iterations = 4.2 total cpu time spent up to now is 53.0 secs total energy = -332.34912293 Ry Harris-Foulkes estimate = -332.34912293 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-11, avg # of iterations = 2.2 total cpu time spent up to now is 58.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6963 PWs) bands (ev): -86.5065 -86.5065 -86.5065 -86.5065 -48.9213 -48.9213 -48.9170 -48.9170 -23.2522 -23.2522 -23.2284 -23.2284 -15.6509 -15.6509 -15.5124 -15.5124 -15.4680 -15.4680 -15.4472 -15.4472 1.4369 1.4369 3.5910 3.5910 6.1130 6.1130 10.4593 10.4593 10.5507 10.5507 11.0273 11.0273 12.1158 12.1158 12.1256 12.1256 12.2128 12.2128 12.7048 12.7048 12.7264 12.7264 13.2328 13.2328 13.5070 13.5070 15.5428 15.5430 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1294 ( 6969 PWs) bands (ev): -86.5065 -86.5065 -86.5065 -86.5065 -48.9207 -48.9207 -48.9177 -48.9177 -23.2487 -23.2487 -23.2318 -23.2318 -15.6311 -15.6311 -15.5331 -15.5331 -15.4649 -15.4649 -15.4502 -15.4502 1.6441 1.6441 3.0518 3.0518 6.8854 6.8854 9.9951 9.9951 10.6185 10.6185 10.7104 10.7104 11.8607 11.8607 11.9492 11.9492 12.3434 12.3434 12.4738 12.4738 12.8620 12.8620 14.1288 14.1288 14.2241 14.2241 14.4735 14.4735 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2588 ( 6938 PWs) bands (ev): -86.5065 -86.5065 -86.5065 -86.5065 -48.9192 -48.9192 -48.9192 -48.9192 -23.2402 -23.2402 -23.2402 -23.2402 -15.5826 -15.5826 -15.5826 -15.5826 -15.4576 -15.4576 -15.4576 -15.4576 2.2286 2.2286 2.2286 2.2286 8.3887 8.3887 8.3887 8.3887 11.0921 11.0921 11.0921 11.0921 11.1845 11.1845 11.1845 11.1845 13.0073 13.0073 13.0073 13.0073 13.1837 13.1837 13.1837 13.1837 14.0760 14.0760 14.0760 14.0760 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 0.0373 0.0373 0.0373 0.0373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 6963 PWs) bands (ev): -86.5065 -86.5065 -86.5065 -86.5065 -48.9208 -48.9208 -48.9164 -48.9164 -23.2552 -23.2552 -23.2318 -23.2318 -15.6521 -15.6521 -15.5160 -15.5160 -15.4821 -15.4821 -15.4611 -15.4611 1.6230 1.6230 3.6437 3.6437 6.3571 6.3571 9.9862 9.9862 10.5130 10.5130 10.9542 10.9542 11.1048 11.1048 11.1893 11.1893 11.8258 11.8258 12.9369 12.9369 13.5727 13.5727 13.6555 13.6555 13.9853 13.9853 15.2401 15.2402 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 0.8729 0.8729 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1294 ( 6980 PWs) bands (ev): -86.5065 -86.5065 -86.5065 -86.5065 -48.9201 -48.9201 -48.9171 -48.9171 -23.2518 -23.2518 -23.2352 -23.2352 -15.6326 -15.6326 -15.5362 -15.5362 -15.4793 -15.4793 -15.4642 -15.4642 1.8231 1.8231 3.1585 3.1585 7.0662 7.0662 10.0470 10.0470 10.1262 10.1262 10.6303 10.6303 10.8136 10.8136 11.1571 11.1571 12.2922 12.2922 12.7270 12.7270 13.1138 13.1138 14.1973 14.1973 14.3990 14.3990 14.7055 14.7055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.2588 ( 6982 PWs) bands (ev): -86.5065 -86.5065 -86.5065 -86.5065 -48.9186 -48.9186 -48.9186 -48.9186 -23.2434 -23.2434 -23.2434 -23.2434 -15.5848 -15.5848 -15.5848 -15.5848 -15.4718 -15.4718 -15.4718 -15.4718 2.3841 2.3841 2.3841 2.3841 8.4983 8.4983 8.4983 8.4983 10.4418 10.4418 10.4418 10.4418 10.9242 10.9242 10.9242 10.9242 12.6405 12.6405 12.6405 12.6405 13.2933 13.2933 13.2933 13.2933 14.6317 14.6317 14.6317 14.6317 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 6977 PWs) bands (ev): -86.5065 -86.5065 -86.5065 -86.5065 -48.9193 -48.9193 -48.9150 -48.9150 -23.2629 -23.2629 -23.2403 -23.2403 -15.6566 -15.6566 -15.5403 -15.5403 -15.5025 -15.5025 -15.4945 -15.4945 2.1581 2.1581 3.7978 3.7978 7.0476 7.0476 8.8549 8.8549 9.5142 9.5142 10.1811 10.1811 10.6040 10.6040 11.1376 11.1376 11.2205 11.2205 12.2312 12.2312 14.1646 14.1646 14.3010 14.3010 14.8277 14.8277 15.2792 15.2792 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1294 ( 6973 PWs) bands (ev): -86.5065 -86.5065 -86.5065 -86.5065 -48.9187 -48.9187 -48.9156 -48.9156 -23.2595 -23.2595 -23.2436 -23.2436 -15.6380 -15.6380 -15.5521 -15.5521 -15.5070 -15.5070 -15.4976 -15.4976 2.3365 2.3365 3.4515 3.4515 7.5492 7.5492 8.9005 8.9005 9.4038 9.4038 10.2702 10.2702 10.3336 10.3336 10.5888 10.5888 11.6281 11.6281 12.1015 12.1015 13.9084 13.9084 14.3451 14.3451 14.5713 14.5713 15.0314 15.0314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.2588 ( 6972 PWs) bands (ev): -86.5065 -86.5065 -86.5065 -86.5065 -48.9172 -48.9172 -48.9172 -48.9172 -23.2515 -23.2515 -23.2515 -23.2515 -15.5933 -15.5933 -15.5933 -15.5933 -15.5045 -15.5045 -15.5045 -15.5045 2.8239 2.8239 2.8239 2.8239 8.5321 8.5321 8.5321 8.5321 9.4835 9.4835 9.4835 9.4835 10.4607 10.4607 10.4607 10.4607 11.9582 11.9582 11.9582 11.9582 13.8213 13.8213 13.8213 13.8213 14.7498 14.7498 14.7498 14.7498 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 6989 PWs) bands (ev): -86.5065 -86.5065 -86.5065 -86.5065 -48.9177 -48.9177 -48.9134 -48.9134 -23.2716 -23.2716 -23.2501 -23.2501 -15.6653 -15.6653 -15.5840 -15.5840 -15.5282 -15.5282 -15.5086 -15.5086 2.9601 2.9601 4.0378 4.0378 7.4582 7.4582 8.0247 8.0247 8.4373 8.4373 9.5756 9.5756 10.5563 10.5563 10.6436 10.6436 10.9053 10.9053 11.6408 11.6408 14.7604 14.7604 14.8460 14.8460 15.2727 15.2727 15.4691 15.4691 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1294 ( 6992 PWs) bands (ev): -86.5065 -86.5065 -86.5065 -86.5065 -48.9170 -48.9170 -48.9140 -48.9140 -23.2684 -23.2684 -23.2532 -23.2532 -15.6486 -15.6486 -15.5879 -15.5879 -15.5305 -15.5305 -15.5200 -15.5200 3.1017 3.1017 3.8601 3.8601 7.4803 7.4803 7.7618 7.7618 8.9396 8.9396 9.7062 9.7062 10.3657 10.3657 10.4762 10.4762 11.0860 11.0860 11.4419 11.4419 14.6127 14.6127 14.6811 14.6811 15.0772 15.0772 15.3247 15.3247 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2588 ( 7000 PWs) bands (ev): -86.5065 -86.5065 -86.5065 -86.5065 -48.9155 -48.9155 -48.9155 -48.9155 -23.2608 -23.2608 -23.2608 -23.2608 -15.6118 -15.6118 -15.6118 -15.6118 -15.5321 -15.5321 -15.5321 -15.5321 3.4633 3.4633 3.4633 3.4633 7.5650 7.5650 7.5650 7.5650 9.7240 9.7240 9.7240 9.7240 10.0493 10.0493 10.0493 10.0493 11.3422 11.3422 11.3422 11.3422 14.5240 14.5240 14.5240 14.5240 14.7018 14.7018 14.7018 14.7018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 7018 PWs) bands (ev): -86.5065 -86.5065 -86.5065 -86.5065 -48.9166 -48.9166 -48.9123 -48.9123 -23.2773 -23.2773 -23.2564 -23.2564 -15.6740 -15.6740 -15.6139 -15.6139 -15.5468 -15.5468 -15.5108 -15.5108 3.7142 3.7142 4.3989 4.3989 6.1755 6.1755 7.8116 7.8116 8.9982 8.9982 9.2627 9.2627 10.2261 10.2261 10.5337 10.5337 10.6483 10.6483 11.2608 11.2608 14.7084 14.7084 15.5679 15.5679 16.0488 16.0488 16.1770 16.1770 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1294 ( 7001 PWs) bands (ev): -86.5065 -86.5065 -86.5065 -86.5065 -48.9159 -48.9159 -48.9129 -48.9129 -23.2742 -23.2742 -23.2594 -23.2594 -15.6594 -15.6594 -15.6157 -15.6157 -15.5477 -15.5477 -15.5235 -15.5235 3.8243 3.8243 4.3130 4.3130 6.2902 6.2902 7.2837 7.2837 9.4051 9.4051 9.5871 9.5871 10.2568 10.2568 10.3171 10.3171 10.7940 10.7940 11.1245 11.1245 14.5892 14.5892 15.0208 15.0208 15.1466 15.1466 16.1310 16.1311 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.2588 ( 7008 PWs) bands (ev): -86.5065 -86.5065 -86.5065 -86.5065 -48.9144 -48.9144 -48.9144 -48.9144 -23.2668 -23.2668 -23.2668 -23.2668 -15.6303 -15.6303 -15.6303 -15.6303 -15.5433 -15.5433 -15.5433 -15.5433 4.0804 4.0804 4.0804 4.0804 6.6582 6.6582 6.6582 6.6582 9.7968 9.7968 9.7968 9.7968 10.1809 10.1809 10.1809 10.1809 11.0116 11.0116 11.0116 11.0116 14.1788 14.1788 14.1788 14.1788 15.6846 15.6846 15.6846 15.6846 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 6990 PWs) bands (ev): -86.5065 -86.5065 -86.5065 -86.5065 -48.9198 -48.9198 -48.9154 -48.9154 -23.2606 -23.2606 -23.2377 -23.2377 -15.6548 -15.6548 -15.5293 -15.5293 -15.5001 -15.5001 -15.4849 -15.4849 1.9843 1.9843 3.7475 3.7475 6.8263 6.8263 9.3018 9.3018 9.9167 9.9167 10.2371 10.2371 10.3918 10.3918 11.3434 11.3434 11.3959 11.3959 12.4274 12.4274 13.9864 13.9864 14.3542 14.3542 15.0536 15.0537 15.0900 15.0900 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1294 ( 6992 PWs) bands (ev): -86.5065 -86.5065 -86.5065 -86.5065 -48.9191 -48.9191 -48.9161 -48.9161 -23.2572 -23.2572 -23.2410 -23.2410 -15.6359 -15.6359 -15.5448 -15.5448 -15.5012 -15.5012 -15.4881 -15.4881 2.1699 2.1699 3.3584 3.3584 7.4080 7.4080 9.4025 9.4025 9.7180 9.7180 10.2432 10.2432 10.3384 10.3384 10.4039 10.4039 12.0830 12.0830 12.4755 12.4755 13.5181 13.5181 13.8118 13.8118 14.8681 14.8681 15.3805 15.3806 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.2588 ( 6982 PWs) bands (ev): -86.5065 -86.5065 -86.5065 -86.5065 -48.9176 -48.9176 -48.9176 -48.9176 -23.2491 -23.2491 -23.2490 -23.2490 -15.5899 -15.5899 -15.5898 -15.5898 -15.4959 -15.4959 -15.4955 -15.4955 2.6796 2.6796 2.6845 2.6845 8.6338 8.6338 8.6456 8.6456 9.6701 9.6701 9.6983 9.6983 10.3536 10.3536 10.3964 10.3964 12.6827 12.6827 12.6987 12.6987 12.9791 12.9791 12.9962 12.9962 15.2873 15.2873 15.3307 15.3307 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 0.2356 0.2356 0.0807 0.0807 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 7000 PWs) bands (ev): -86.5065 -86.5065 -86.5065 -86.5065 -48.9182 -48.9182 -48.9139 -48.9139 -23.2687 -23.2687 -23.2469 -23.2469 -15.6606 -15.6606 -15.5655 -15.5655 -15.5192 -15.5192 -15.5111 -15.5111 2.6619 2.6619 3.9456 3.9456 7.6816 7.6816 8.2184 8.2184 8.7114 8.7114 9.6676 9.6676 9.7661 9.7661 10.8403 10.8403 11.7195 11.7195 11.8792 11.8792 14.4221 14.4221 14.6661 14.6661 14.9880 14.9880 15.1872 15.1872 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1294 ( 7012 PWs) bands (ev): -86.5065 -86.5065 -86.5065 -86.5065 -48.9176 -48.9176 -48.9145 -48.9145 -23.2655 -23.2655 -23.2501 -23.2501 -15.6429 -15.6429 -15.5708 -15.5708 -15.5223 -15.5223 -15.5213 -15.5213 2.8169 2.8169 3.7091 3.7091 7.8802 7.8802 8.2667 8.2667 8.7886 8.7886 9.7015 9.7015 9.7731 9.7731 10.4410 10.4410 11.5649 11.5649 12.2075 12.2075 13.5911 13.5911 14.4395 14.4395 15.2398 15.2398 15.8200 15.8200 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.2588 ( 6992 PWs) bands (ev): -86.5065 -86.5065 -86.5065 -86.5065 -48.9160 -48.9160 -48.9160 -48.9160 -23.2578 -23.2578 -23.2577 -23.2577 -15.6018 -15.6018 -15.6017 -15.6017 -15.5277 -15.5277 -15.5269 -15.5269 3.2178 3.2178 3.2337 3.2337 8.1529 8.1529 8.1665 8.1665 9.3255 9.3255 9.3409 9.3409 9.8907 9.8907 9.9086 9.9086 11.9378 11.9378 11.9509 11.9509 13.6753 13.6753 13.6921 13.6921 15.5574 15.5574 15.5742 15.5742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 7004 PWs) bands (ev): -86.5065 -86.5065 -86.5065 -86.5065 -48.9168 -48.9168 -48.9125 -48.9125 -23.2759 -23.2759 -23.2549 -23.2549 -15.6682 -15.6682 -15.6014 -15.6014 -15.5464 -15.5464 -15.5161 -15.5161 3.5123 3.5123 4.2232 4.2232 6.8539 6.8539 7.9198 7.9198 8.7211 8.7211 9.2719 9.2719 9.3663 9.3663 10.3784 10.3784 11.4928 11.4928 11.8841 11.8841 14.0669 14.0669 15.0402 15.0402 15.7532 15.7532 15.9604 15.9604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1294 ( 7009 PWs) bands (ev): -86.5065 -86.5065 -86.5065 -86.5065 -48.9162 -48.9162 -48.9132 -48.9132 -23.2728 -23.2728 -23.2580 -23.2580 -15.6524 -15.6524 -15.6029 -15.6029 -15.5484 -15.5484 -15.5293 -15.5293 3.6229 3.6229 4.1298 4.1298 6.9180 6.9180 7.5467 7.5467 9.0320 9.0320 9.3589 9.3589 9.5106 9.5106 10.3966 10.3966 11.2309 11.2309 11.7595 11.7595 14.0657 14.0657 15.1283 15.1283 15.5866 15.5866 15.8495 15.8495 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.2588 ( 7008 PWs) bands (ev): -86.5065 -86.5065 -86.5065 -86.5065 -48.9147 -48.9147 -48.9147 -48.9147 -23.2655 -23.2655 -23.2652 -23.2652 -15.6196 -15.6196 -15.6194 -15.6194 -15.5479 -15.5479 -15.5469 -15.5469 3.8670 3.8670 3.9023 3.9023 7.1213 7.1213 7.1503 7.1503 9.2536 9.2536 9.2966 9.2966 10.0490 10.0490 10.0640 10.0640 11.3348 11.3348 11.3581 11.3581 14.4669 14.4669 14.4915 14.4915 15.5009 15.5009 15.5112 15.5112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 6994 PWs) bands (ev): -86.5065 -86.5065 -86.5065 -86.5065 -48.9163 -48.9163 -48.9120 -48.9120 -23.2788 -23.2788 -23.2581 -23.2581 -15.6721 -15.6721 -15.6158 -15.6158 -15.5561 -15.5561 -15.5177 -15.5177 3.9457 3.9457 4.5635 4.5635 6.0105 6.0105 7.6335 7.6335 9.1018 9.1018 9.2187 9.2187 9.3733 9.3733 10.1329 10.1329 11.3154 11.3154 11.8877 11.8877 13.9064 13.9064 15.6429 15.6429 16.0336 16.0336 16.1252 16.1252 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1294 ( 7002 PWs) bands (ev): -86.5065 -86.5065 -86.5065 -86.5065 -48.9157 -48.9157 -48.9126 -48.9126 -23.2757 -23.2757 -23.2611 -23.2611 -15.6574 -15.6574 -15.6164 -15.6164 -15.5573 -15.5573 -15.5314 -15.5314 4.0412 4.0412 4.4801 4.4801 6.1669 6.1669 7.2391 7.2391 9.0828 9.0828 9.2322 9.2322 9.8499 9.8499 10.2239 10.2239 11.1603 11.1603 11.5430 11.5430 14.3382 14.3382 14.9854 14.9854 15.9112 15.9113 16.1593 16.1596 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.2588 ( 7010 PWs) bands (ev): -86.5065 -86.5065 -86.5065 -86.5065 -48.9141 -48.9141 -48.9141 -48.9141 -23.2685 -23.2685 -23.2682 -23.2682 -15.6288 -15.6288 -15.6284 -15.6284 -15.5535 -15.5535 -15.5526 -15.5526 4.2396 4.2396 4.2940 4.2940 6.5887 6.5887 6.6365 6.6365 9.1720 9.1720 9.2127 9.2127 10.2643 10.2643 10.3074 10.3074 11.0877 11.0877 11.1317 11.1317 14.6650 14.6650 14.7038 14.7038 15.7600 15.7600 15.8011 15.8011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 7010 PWs) bands (ev): -86.5065 -86.5065 -86.5065 -86.5065 -48.9169 -48.9169 -48.9126 -48.9126 -23.2754 -23.2754 -23.2543 -23.2543 -15.6638 -15.6638 -15.5922 -15.5922 -15.5485 -15.5485 -15.5226 -15.5226 3.4290 3.4290 4.1697 4.1697 7.5842 7.5842 7.7751 7.7751 8.6043 8.6043 8.6445 8.6445 9.2661 9.2661 10.4531 10.4531 11.6859 11.6859 12.5939 12.5939 13.6284 13.6284 14.4001 14.4001 15.6647 15.6647 16.1119 16.1119 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1294 ( 7014 PWs) bands (ev): -86.5065 -86.5065 -86.5065 -86.5065 -48.9163 -48.9163 -48.9133 -48.9133 -23.2723 -23.2723 -23.2574 -23.2574 -15.6471 -15.6471 -15.5927 -15.5927 -15.5513 -15.5513 -15.5368 -15.5368 3.5393 3.5393 4.0659 4.0659 7.5868 7.5868 7.7003 7.7003 8.6203 8.6203 8.6628 8.6628 9.4927 9.4927 10.4371 10.4371 11.3321 11.3321 12.5637 12.5637 13.2417 13.2417 15.2230 15.2230 15.7269 15.7269 16.2952 16.2953 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.2588 ( 7004 PWs) bands (ev): -86.5065 -86.5065 -86.5065 -86.5065 -48.9148 -48.9148 -48.9148 -48.9148 -23.2650 -23.2650 -23.2646 -23.2646 -15.6106 -15.6106 -15.6105 -15.6105 -15.5546 -15.5546 -15.5531 -15.5531 3.7826 3.7826 3.8287 3.8287 7.5958 7.5958 7.6293 7.6293 8.6331 8.6331 8.6867 8.6867 9.9901 9.9901 10.0149 10.0149 11.6067 11.6067 11.6418 11.6418 14.2042 14.2042 14.2194 14.2194 16.4067 16.4067 16.4174 16.4174 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 7010 PWs) bands (ev): -86.5065 -86.5065 -86.5065 -86.5065 -48.9161 -48.9161 -48.9118 -48.9118 -23.2797 -23.2797 -23.2592 -23.2592 -15.6647 -15.6647 -15.6091 -15.6091 -15.5686 -15.5686 -15.5305 -15.5305 4.1666 4.1666 4.4647 4.4647 6.5491 6.5491 7.4400 7.4400 8.0298 8.0298 8.9546 8.9546 9.6089 9.6089 10.1795 10.1795 11.6653 11.6653 12.9428 12.9428 13.2090 13.2090 14.6974 14.6974 15.1884 15.1884 15.9608 15.9608 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 0.8160 0.8160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1294 ( 7015 PWs) bands (ev): -86.5065 -86.5065 -86.5065 -86.5065 -48.9155 -48.9155 -48.9124 -48.9124 -23.2767 -23.2767 -23.2621 -23.2621 -15.6485 -15.6485 -15.6073 -15.6073 -15.5715 -15.5715 -15.5465 -15.5465 4.2191 4.2191 4.4394 4.4394 6.6826 6.6826 7.3381 7.3381 8.0826 8.0826 8.6338 8.6338 9.8935 9.8935 10.2868 10.2868 11.3727 11.3727 12.0380 12.0380 14.0481 14.0481 15.3617 15.3617 15.4802 15.4802 16.1316 16.1316 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.2588 ( 7028 PWs) bands (ev): -86.5065 -86.5065 -86.5065 -86.5065 -48.9140 -48.9140 -48.9140 -48.9140 -23.2696 -23.2696 -23.2692 -23.2692 -15.6157 -15.6157 -15.6152 -15.6152 -15.5726 -15.5726 -15.5710 -15.5710 4.2975 4.2975 4.3882 4.3882 6.9826 6.9826 7.0650 7.0650 8.2397 8.2397 8.2915 8.2915 10.2399 10.2399 10.3249 10.3249 11.2518 11.2518 11.3467 11.3467 15.0027 15.0027 15.0167 15.0167 16.2665 16.2665 16.3113 16.3113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 7014 PWs) bands (ev): -86.5065 -86.5065 -86.5065 -86.5065 -48.9158 -48.9158 -48.9115 -48.9115 -23.2813 -23.2813 -23.2608 -23.2608 -15.6608 -15.6608 -15.6100 -15.6100 -15.5800 -15.5800 -15.5384 -15.5384 4.4941 4.4941 4.6116 4.6116 6.6261 6.6261 7.1655 7.1655 7.3110 7.3110 8.8685 8.8685 9.9948 9.9948 10.1829 10.1829 12.1288 12.1288 12.2390 12.2390 14.4047 14.4047 14.4204 14.4204 14.6001 14.6001 14.6700 14.6700 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1294 ( 7017 PWs) bands (ev): -86.5065 -86.5065 -86.5065 -86.5065 -48.9152 -48.9152 -48.9122 -48.9122 -23.2782 -23.2782 -23.2638 -23.2638 -15.6432 -15.6432 -15.6057 -15.6057 -15.5844 -15.5844 -15.5567 -15.5567 4.4944 4.4944 4.6163 4.6163 6.8781 6.8781 7.1715 7.1715 7.3189 7.3189 8.4461 8.4461 10.0981 10.0981 10.2794 10.2794 11.6703 11.6703 11.7743 11.7743 14.7701 14.7701 14.9428 14.9428 15.1360 15.1360 15.3544 15.3544 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.2588 ( 7044 PWs) bands (ev): -86.5065 -86.5065 -86.5065 -86.5065 -48.9137 -48.9137 -48.9137 -48.9137 -23.2713 -23.2713 -23.2707 -23.2707 -15.6009 -15.6009 -15.5997 -15.5997 -15.5969 -15.5969 -15.5932 -15.5932 4.4948 4.4948 4.6211 4.6211 7.1428 7.1428 7.3270 7.3270 7.5921 7.5921 7.6033 7.6033 10.2977 10.2977 10.4273 10.4273 11.2140 11.2140 11.3600 11.3600 15.2011 15.2011 15.2030 15.2030 16.2312 16.2313 16.5643 16.5651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.9631 ev ! total energy = -332.34912293 Ry Harris-Foulkes estimate = -332.34912293 Ry estimated scf accuracy < 5.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -70.88186777 Ry hartree contribution = 43.78190988 Ry xc contribution = -107.35901371 Ry ewald contribution = -197.89006920 Ry smearing contrib. (-TS) = -0.00008212 Ry convergence has been achieved in 8 iterations Writing output data file HfBeSi.save init_run : 2.64s CPU 2.84s WALL ( 1 calls) electrons : 50.55s CPU 53.21s WALL ( 1 calls) Called by init_run: wfcinit : 1.97s CPU 2.01s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 40.70s CPU 41.33s WALL ( 9 calls) sum_band : 8.12s CPU 9.17s WALL ( 9 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 9 calls) v_h : 0.02s CPU 0.01s WALL ( 9 calls) v_xc : 0.11s CPU 0.11s WALL ( 9 calls) newd : 1.65s CPU 2.71s WALL ( 9 calls) mix_rho : 0.06s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.21s WALL ( 684 calls) cegterg : 37.98s CPU 38.48s WALL ( 324 calls) Called by sum_band: sum_band:bec : 1.42s CPU 1.43s WALL ( 324 calls) addusdens : 1.27s CPU 2.23s WALL ( 9 calls) Called by *egterg: h_psi : 26.36s CPU 26.75s WALL ( 1484 calls) s_psi : 1.48s CPU 1.62s WALL ( 1484 calls) g_psi : 0.08s CPU 0.07s WALL ( 1124 calls) cdiaghg : 7.57s CPU 7.64s WALL ( 1412 calls) cegterg:over : 1.33s CPU 1.28s WALL ( 1124 calls) cegterg:upda : 1.20s CPU 1.25s WALL ( 1124 calls) cegterg:last : 0.37s CPU 0.36s WALL ( 324 calls) cdiaghg:chol : 0.46s CPU 0.46s WALL ( 1412 calls) cdiaghg:inve : 0.27s CPU 0.27s WALL ( 1412 calls) cdiaghg:para : 0.42s CPU 0.43s WALL ( 2824 calls) Called by h_psi: h_psi:vloc : 22.56s CPU 22.93s WALL ( 1484 calls) h_psi:vnl : 3.69s CPU 3.72s WALL ( 1484 calls) add_vuspsi : 1.82s CPU 1.84s WALL ( 1484 calls) General routines calbec : 2.46s CPU 2.48s WALL ( 1808 calls) fft : 0.31s CPU 0.29s WALL ( 273 calls) ffts : 0.01s CPU 0.02s WALL ( 72 calls) fftw : 23.36s CPU 23.69s WALL ( 211972 calls) interpolate : 0.08s CPU 0.08s WALL ( 72 calls) Parallel routines fft_scatter : 7.72s CPU 8.17s WALL ( 212317 calls) PWSCF : 0m57.34s CPU 1m 1.73s WALL This run was terminated on: 14:24: 5 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=