Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:52: 7 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 24 24 7 1028 1028 163 Max 25 25 8 1035 1035 169 Sum 877 877 261 37131 37131 6007 bravais-lattice index = 14 lattice parameter (alat) = 5.8733 a.u. unit-cell volume = 383.7537 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 5.873268 celldm(2)= 1.000000 celldm(3)= 1.894144 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 1.894144 ) 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 0.527943 ) PseudoPot. # 1 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 atomic species valence mass pseudopotential Cu 11.00 63.54600 Cu( 1.00) Ti 12.00 47.86700 Ti( 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= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1319857), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2639715), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0156250 k( 5) = ( 0.0000000 0.1250000 0.1319857), wk = 0.0312500 k( 6) = ( 0.0000000 0.1250000 -0.2639715), wk = 0.0156250 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 0.2500000 0.1319857), wk = 0.0312500 k( 9) = ( 0.0000000 0.2500000 -0.2639715), wk = 0.0156250 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0156250 k( 11) = ( 0.0000000 0.3750000 0.1319857), wk = 0.0312500 k( 12) = ( 0.0000000 0.3750000 -0.2639715), wk = 0.0156250 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0078125 k( 14) = ( 0.0000000 -0.5000000 0.1319857), wk = 0.0156250 k( 15) = ( 0.0000000 -0.5000000 -0.2639715), wk = 0.0078125 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.1319857), wk = 0.0312500 k( 18) = ( 0.1250000 0.1250000 -0.2639715), wk = 0.0156250 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.1250000 0.2500000 0.1319857), wk = 0.0625000 k( 21) = ( 0.1250000 0.2500000 -0.2639715), wk = 0.0312500 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0312500 k( 23) = ( 0.1250000 0.3750000 0.1319857), wk = 0.0625000 k( 24) = ( 0.1250000 0.3750000 -0.2639715), wk = 0.0312500 k( 25) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0156250 k( 26) = ( 0.1250000 -0.5000000 0.1319857), wk = 0.0312500 k( 27) = ( 0.1250000 -0.5000000 -0.2639715), wk = 0.0156250 k( 28) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0156250 k( 29) = ( 0.2500000 0.2500000 0.1319857), wk = 0.0312500 k( 30) = ( 0.2500000 0.2500000 -0.2639715), wk = 0.0156250 k( 31) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 32) = ( 0.2500000 0.3750000 0.1319857), wk = 0.0625000 k( 33) = ( 0.2500000 0.3750000 -0.2639715), wk = 0.0312500 k( 34) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( 0.2500000 -0.5000000 0.1319857), wk = 0.0312500 k( 36) = ( 0.2500000 -0.5000000 -0.2639715), wk = 0.0156250 k( 37) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0156250 k( 38) = ( 0.3750000 0.3750000 0.1319857), wk = 0.0312500 k( 39) = ( 0.3750000 0.3750000 -0.2639715), wk = 0.0156250 k( 40) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0156250 k( 41) = ( 0.3750000 -0.5000000 0.1319857), wk = 0.0312500 k( 42) = ( 0.3750000 -0.5000000 -0.2639715), wk = 0.0156250 k( 43) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0039062 k( 44) = ( -0.5000000 -0.5000000 0.1319857), wk = 0.0078125 k( 45) = ( -0.5000000 -0.5000000 -0.2639715), wk = 0.0039062 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0156250 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0156250 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0156250 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0312500 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0156250 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0078125 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0156250 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0078125 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0156250 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0312500 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0156250 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0625000 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0312500 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0625000 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0312500 k( 25) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0156250 k( 26) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0312500 k( 27) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0156250 k( 28) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0156250 k( 29) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 30) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0156250 k( 31) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500 k( 32) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0625000 k( 33) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0312500 k( 34) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0156250 k( 37) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0156250 k( 38) = ( 0.3750000 0.3750000 0.2500000), wk = 0.0312500 k( 39) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0156250 k( 40) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0156250 k( 41) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0312500 k( 42) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0156250 k( 43) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0039062 k( 44) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0078125 k( 45) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0039062 Dense grid: 37131 G-vectors FFT dimensions: ( 36, 36, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 282, 56) NL pseudopotentials 0.29 Mb ( 141, 136) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 1035) G-vector shells 0.00 Mb ( 511) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.96 Mb ( 282, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.23 Mb ( 136, 2, 56) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 45.77567, renormalised to 46.00000 Starting wfc are 36 randomized atomic wfcs + 20 random wfc total cpu time spent up to now is 2.5 secs per-process dynamical memory: 27.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 total cpu time spent up to now is 12.4 secs total energy = -474.56767645 Ry Harris-Foulkes estimate = -476.45710395 Ry estimated scf accuracy < 2.23668529 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 3.9 total cpu time spent up to now is 18.2 secs total energy = -474.10673454 Ry Harris-Foulkes estimate = -480.16557527 Ry estimated scf accuracy < 20.62892431 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-03, avg # of iterations = 4.1 total cpu time spent up to now is 24.2 secs total energy = -476.16490276 Ry Harris-Foulkes estimate = -476.52581876 Ry estimated scf accuracy < 1.07324022 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-03, avg # of iterations = 2.1 total cpu time spent up to now is 28.3 secs total energy = -476.24963577 Ry Harris-Foulkes estimate = -476.28681288 Ry estimated scf accuracy < 0.15633357 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-04, avg # of iterations = 2.3 total cpu time spent up to now is 32.2 secs total energy = -476.26245081 Ry Harris-Foulkes estimate = -476.26566101 Ry estimated scf accuracy < 0.01034378 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-05, avg # of iterations = 5.0 total cpu time spent up to now is 39.0 secs total energy = -476.26735212 Ry Harris-Foulkes estimate = -476.26799076 Ry estimated scf accuracy < 0.00235942 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.13E-06, avg # of iterations = 2.0 total cpu time spent up to now is 42.9 secs total energy = -476.26762111 Ry Harris-Foulkes estimate = -476.26761599 Ry estimated scf accuracy < 0.00002484 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-08, avg # of iterations = 4.0 total cpu time spent up to now is 48.5 secs total energy = -476.26760891 Ry Harris-Foulkes estimate = -476.26764204 Ry estimated scf accuracy < 0.00015531 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-08, avg # of iterations = 2.6 total cpu time spent up to now is 53.0 secs total energy = -476.26762021 Ry Harris-Foulkes estimate = -476.26762127 Ry estimated scf accuracy < 0.00000418 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-09, avg # of iterations = 3.2 total cpu time spent up to now is 57.5 secs total energy = -476.26762080 Ry Harris-Foulkes estimate = -476.26762085 Ry estimated scf accuracy < 0.00000016 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-10, avg # of iterations = 3.8 total cpu time spent up to now is 62.9 secs total energy = -476.26762084 Ry Harris-Foulkes estimate = -476.26762085 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.82E-11, avg # of iterations = 2.1 total cpu time spent up to now is 66.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4659 PWs) bands (ev): -43.2075 -43.2075 -43.0941 -43.0941 -19.9139 -19.9139 -19.6783 -19.6783 -19.3018 -19.3018 -19.1712 -19.1712 -19.0467 -19.0467 -18.9654 -18.9654 5.4689 5.4689 8.9903 8.9903 9.1664 9.1664 9.5883 9.5883 9.9362 9.9362 9.9670 9.9670 10.2017 10.2017 10.3187 10.3187 10.5109 10.5109 10.6068 10.6068 10.6379 10.6379 11.2163 11.2163 11.8261 11.8261 12.6113 12.6113 14.3878 14.3878 14.4133 14.4133 14.5386 14.5386 15.1462 15.1462 15.5607 15.5607 16.2636 16.2636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1320 ( 4652 PWs) bands (ev): -43.2074 -43.2074 -43.0942 -43.0942 -19.9131 -19.9131 -19.6792 -19.6792 -19.3008 -19.3008 -19.1712 -19.1712 -19.0481 -19.0481 -18.9654 -18.9654 5.6810 5.6810 8.6423 8.6423 9.0196 9.0196 9.3478 9.3478 9.9375 9.9375 10.0941 10.0941 10.2928 10.2928 10.3160 10.3160 10.5218 10.5218 10.5739 10.5739 10.6178 10.6178 11.2123 11.2123 11.9957 11.9957 12.6407 12.6407 14.5131 14.5131 14.5324 14.5324 14.5548 14.5548 15.5626 15.5626 15.5714 15.5714 15.9227 15.9227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2640 ( 4664 PWs) bands (ev): -43.2073 -43.2073 -43.0943 -43.0943 -19.9122 -19.9122 -19.6801 -19.6801 -19.2998 -19.2998 -19.1713 -19.1713 -19.0496 -19.0496 -18.9653 -18.9653 5.9705 5.9705 8.0042 8.0042 9.0508 9.0508 9.3991 9.3991 9.9385 9.9385 10.1022 10.1022 10.3126 10.3126 10.3283 10.3283 10.5127 10.5127 10.5326 10.5326 10.6267 10.6267 11.2082 11.2082 12.0716 12.0716 12.6685 12.6685 14.5568 14.5568 14.7093 14.7093 14.7348 14.7348 15.5415 15.5415 15.5647 15.5647 15.5851 15.5851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.0000 ( 4643 PWs) bands (ev): -43.2005 -43.2005 -43.0957 -43.0957 -19.9135 -19.9135 -19.7007 -19.7007 -19.2956 -19.2956 -19.1845 -19.1845 -19.0484 -19.0484 -18.9809 -18.9809 5.7293 5.7293 9.0362 9.0362 9.2095 9.2095 9.5599 9.5599 9.8167 9.8167 9.9013 9.9013 10.1712 10.1712 10.4338 10.4338 10.6354 10.6354 10.6538 10.6538 10.8451 10.8451 11.1937 11.1937 11.8963 11.8963 12.6811 12.6811 14.3034 14.3034 14.5136 14.5136 14.5755 14.5755 15.1922 15.1922 15.3215 15.3215 15.7530 15.7530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250 0.1320 ( 4634 PWs) bands (ev): -43.2004 -43.2004 -43.0958 -43.0958 -19.9129 -19.9129 -19.7016 -19.7016 -19.2947 -19.2947 -19.1847 -19.1847 -19.0494 -19.0494 -18.9808 -18.9808 5.9293 5.9293 8.7603 8.7603 9.0835 9.0835 9.4206 9.4206 9.8553 9.8553 10.0119 10.0119 10.1793 10.1793 10.3686 10.3686 10.5386 10.5386 10.6665 10.6665 10.8341 10.8341 11.1956 11.1956 12.0632 12.0632 12.6933 12.6933 14.3053 14.3053 14.5736 14.5736 14.6265 14.6265 15.1966 15.1966 15.4272 15.4272 15.5923 15.5923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1250-0.2640 ( 4656 PWs) bands (ev): -43.2003 -43.2003 -43.0959 -43.0959 -19.9122 -19.9122 -19.7024 -19.7024 -19.2938 -19.2938 -19.1849 -19.1849 -19.0505 -19.0505 -18.9806 -18.9806 6.1967 6.1967 8.2230 8.2230 9.1005 9.1005 9.4683 9.4683 9.8566 9.8566 10.0602 10.0602 10.1965 10.1965 10.3142 10.3142 10.4831 10.4831 10.6795 10.6795 10.8228 10.8228 11.1968 11.1968 12.1406 12.1406 12.7052 12.7052 14.3293 14.3293 14.6885 14.6885 14.7111 14.7111 14.9987 14.9987 15.1457 15.1457 15.7449 15.7449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 4625 PWs) bands (ev): -43.1818 -43.1818 -43.1014 -43.1014 -19.9128 -19.9128 -19.7587 -19.7587 -19.2840 -19.2840 -19.2070 -19.2070 -19.0637 -19.0637 -19.0081 -19.0081 6.4734 6.4734 8.9912 8.9912 9.3537 9.3537 9.4457 9.4457 9.7016 9.7016 9.8932 9.8932 10.0005 10.0005 10.6081 10.6081 10.7963 10.7963 10.9541 10.9541 11.1564 11.1564 11.3419 11.3419 12.1774 12.1774 12.7993 12.7993 14.0928 14.0928 14.5239 14.5239 14.6396 14.6396 14.9192 14.9192 14.9594 14.9594 15.2799 15.2799 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1320 ( 4642 PWs) bands (ev): -43.1817 -43.1817 -43.1015 -43.1015 -19.9125 -19.9125 -19.7595 -19.7595 -19.2833 -19.2833 -19.2075 -19.2075 -19.0639 -19.0639 -19.0080 -19.0080 6.6356 6.6356 8.8790 8.8790 9.2852 9.2852 9.5574 9.5574 9.7090 9.7090 9.9108 9.9108 9.9974 9.9974 10.5661 10.5661 10.8068 10.8068 10.9248 10.9248 10.9629 10.9629 11.1593 11.1593 12.2789 12.2789 12.8086 12.8086 13.7374 13.7374 14.6090 14.6090 14.6253 14.6253 14.7534 14.7534 15.1492 15.1492 15.3461 15.3461 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.2640 ( 4666 PWs) bands (ev): -43.1816 -43.1816 -43.1016 -43.1016 -19.9122 -19.9122 -19.7603 -19.7603 -19.2826 -19.2826 -19.2080 -19.2080 -19.0640 -19.0640 -19.0079 -19.0079 6.8379 6.8379 8.6854 8.6854 9.2572 9.2572 9.6615 9.6615 9.7308 9.7308 9.8908 9.8908 9.9844 9.9844 10.5169 10.5169 10.6834 10.6834 10.8228 10.8228 10.9610 10.9610 11.1507 11.1507 12.3796 12.3796 12.8326 12.8326 13.3545 13.3545 14.5910 14.5910 14.6134 14.6134 14.7038 14.7038 15.0798 15.0798 15.5180 15.5180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750-0.0000 ( 4622 PWs) bands (ev): -43.1568 -43.1568 -43.1133 -43.1133 -19.9067 -19.9067 -19.8279 -19.8279 -19.2730 -19.2730 -19.2280 -19.2280 -19.0751 -19.0751 -19.0327 -19.0327 7.5502 7.5502 8.8161 8.8161 9.2786 9.2786 9.5558 9.5558 9.6120 9.6120 9.7452 9.7452 10.2109 10.2109 10.7478 10.7478 10.8799 10.8799 10.9900 10.9900 11.1142 11.1142 12.1140 12.1140 12.3368 12.3368 12.5956 12.5956 13.8131 13.8131 14.3079 14.3079 14.5214 14.5214 14.5949 14.5949 14.7011 14.7011 15.0187 15.0187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750 0.1320 ( 4633 PWs) bands (ev): -43.1568 -43.1568 -43.1133 -43.1133 -19.9068 -19.9068 -19.8286 -19.8286 -19.2727 -19.2727 -19.2285 -19.2285 -19.0746 -19.0746 -19.0325 -19.0325 7.6443 7.6443 8.8193 8.8193 9.3856 9.3856 9.6132 9.6132 9.6494 9.6494 9.7732 9.7732 10.1746 10.1746 10.7058 10.7058 10.8806 10.8806 10.9789 10.9789 11.0929 11.0929 11.6168 11.6168 12.2346 12.2346 12.8162 12.8162 13.4303 13.4303 14.1985 14.1985 14.4745 14.4745 14.5176 14.5176 14.8320 14.8320 15.1557 15.1557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3750-0.2640 ( 4650 PWs) bands (ev): -43.1567 -43.1567 -43.1134 -43.1134 -19.9070 -19.9070 -19.8293 -19.8293 -19.2724 -19.2724 -19.2290 -19.2290 -19.0740 -19.0740 -19.0323 -19.0323 7.7448 7.7448 8.8231 8.8231 9.5833 9.5833 9.6279 9.6279 9.7246 9.7246 9.8039 9.8039 10.0585 10.0585 10.6605 10.6605 10.8850 10.8850 10.9683 10.9683 11.0710 11.0710 11.1860 11.1860 12.3752 12.3752 12.8403 12.8403 12.8971 12.8971 14.3947 14.3947 14.4173 14.4173 14.4866 14.4866 14.7460 14.7460 15.2443 15.2443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 4628 PWs) bands (ev): -43.1323 -43.1323 -43.1323 -43.1323 -19.8813 -19.8813 -19.8813 -19.8813 -19.2537 -19.2537 -19.2537 -19.2537 -19.0591 -19.0591 -19.0591 -19.0591 8.4709 8.4709 8.4709 8.4709 9.4239 9.4239 9.4239 9.4239 9.6166 9.6166 9.6166 9.6166 10.5346 10.5346 10.5346 10.5346 11.0180 11.0180 11.0180 11.0180 11.3251 11.3251 11.3251 11.3251 12.6091 12.6091 12.6091 12.6091 14.1470 14.1470 14.1470 14.1470 14.4505 14.4505 14.4505 14.4505 14.7555 14.7555 14.7555 14.7555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1320 ( 4642 PWs) bands (ev): -43.1323 -43.1323 -43.1323 -43.1323 -19.8818 -19.8818 -19.8818 -19.8818 -19.2538 -19.2538 -19.2538 -19.2538 -19.0587 -19.0587 -19.0587 -19.0587 8.5013 8.5013 8.5013 8.5013 9.5497 9.5497 9.5497 9.5497 9.6405 9.6405 9.6405 9.6405 10.4883 10.4883 10.4883 10.4883 10.9936 10.9936 10.9936 10.9936 11.2520 11.2520 11.2520 11.2520 12.6124 12.6124 12.6124 12.6124 13.6955 13.6955 13.6955 13.6955 14.4163 14.4163 14.4163 14.4163 14.8779 14.8779 14.8779 14.8779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0031 0.0031 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.2640 ( 4652 PWs) bands (ev): -43.1323 -43.1323 -43.1323 -43.1323 -19.8822 -19.8822 -19.8822 -19.8822 -19.2539 -19.2539 -19.2539 -19.2539 -19.0582 -19.0582 -19.0582 -19.0582 8.5309 8.5309 8.5309 8.5309 9.6372 9.6372 9.6372 9.6372 9.7410 9.7410 9.7410 9.7410 10.4196 10.4196 10.4196 10.4196 10.9700 10.9700 10.9700 10.9700 11.1899 11.1899 11.1899 11.1899 12.4835 12.4835 12.4835 12.4835 13.5131 13.5131 13.5131 13.5131 14.3841 14.3841 14.3841 14.3841 14.8765 14.8765 14.8765 14.8765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250-0.0000 ( 4640 PWs) bands (ev): -43.1939 -43.1939 -43.0970 -43.0970 -19.9130 -19.9130 -19.7192 -19.7192 -19.2941 -19.2941 -19.1956 -19.1956 -19.0520 -19.0520 -18.9956 -18.9956 5.9828 5.9828 9.1211 9.1211 9.2292 9.2292 9.5140 9.5140 9.7866 9.7866 9.9310 9.9310 10.2210 10.2210 10.2618 10.2618 10.6935 10.6935 10.8162 10.8162 10.9087 10.9087 11.2483 11.2483 11.9896 11.9896 12.7477 12.7477 14.2094 14.2094 14.4874 14.4874 14.6397 14.6397 14.9498 14.9498 15.3730 15.3730 15.7312 15.7312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.1250 0.1320 ( 4644 PWs) bands (ev): -43.1938 -43.1938 -43.0970 -43.0970 -19.9124 -19.9124 -19.7200 -19.7200 -19.2933 -19.2933 -19.1959 -19.1959 -19.0527 -19.0527 -18.9954 -18.9954 6.1731 6.1731 8.8907 8.8907 9.1401 9.1401 9.4797 9.4797 9.7813 9.7813 10.0196 10.0196 10.2160 10.2160 10.2580 10.2580 10.4852 10.4852 10.8089 10.8089 10.8921 10.8921 11.2261 11.2261 12.1625 12.1625 12.7443 12.7443 14.2844 14.2844 14.3985 14.3985 14.6602 14.6602 14.7865 14.7865 15.5920 15.5920 15.6764 15.6764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.1250-0.2640 ( 4646 PWs) bands (ev): -43.1937 -43.1937 -43.0971 -43.0971 -19.9118 -19.9118 -19.7209 -19.7209 -19.2925 -19.2925 -19.1961 -19.1961 -19.0535 -19.0535 -18.9953 -18.9953 6.4230 6.4230 8.4362 8.4362 9.1585 9.1585 9.5304 9.5304 9.7664 9.7664 10.0942 10.0942 10.2096 10.2096 10.2694 10.2694 10.3441 10.3441 10.8115 10.8115 10.8788 10.8788 11.2185 11.2185 12.2396 12.2396 12.7407 12.7407 14.2471 14.2471 14.3892 14.3892 14.6696 14.6696 14.7047 14.7047 15.6501 15.6501 15.7134 15.7134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.2500-0.0000 ( 4640 PWs) bands (ev): -43.1760 -43.1760 -43.1018 -43.1018 -19.9119 -19.9119 -19.7694 -19.7694 -19.2938 -19.2938 -19.2101 -19.2101 -19.0755 -19.0755 -19.0183 -19.0183 6.7044 6.7044 9.1134 9.1134 9.3709 9.3709 9.4377 9.4377 9.7478 9.7478 9.8341 9.8341 10.1223 10.1223 10.4294 10.4294 10.8227 10.8227 10.9560 10.9560 10.9962 10.9962 11.5996 11.5996 12.2744 12.2744 12.8711 12.8711 13.9289 13.9289 14.3440 14.3440 14.3989 14.3989 14.8233 14.8233 15.3353 15.3353 15.3823 15.3823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.2500 0.1320 ( 4648 PWs) bands (ev): -43.1760 -43.1760 -43.1018 -43.1018 -19.9116 -19.9116 -19.7701 -19.7701 -19.2934 -19.2934 -19.2104 -19.2104 -19.0755 -19.0755 -19.0182 -19.0182 6.8641 6.8641 9.0225 9.0225 9.3404 9.3404 9.5343 9.5343 9.7547 9.7547 9.8711 9.8711 10.1011 10.1011 10.4063 10.4063 10.7197 10.7197 10.8380 10.8380 10.9926 10.9926 11.3595 11.3595 12.3878 12.3878 12.8615 12.8615 13.7096 13.7096 14.2035 14.2035 14.6043 14.6043 14.7578 14.7578 15.2847 15.2847 15.4766 15.4766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500-0.2640 ( 4650 PWs) bands (ev): -43.1759 -43.1759 -43.1019 -43.1019 -19.9113 -19.9113 -19.7709 -19.7709 -19.2930 -19.2930 -19.2107 -19.2107 -19.0755 -19.0755 -19.0181 -19.0181 7.0618 7.0618 8.8710 8.8710 9.3334 9.3334 9.6134 9.6134 9.7448 9.7448 9.9484 9.9484 10.0212 10.0212 10.3787 10.3787 10.5320 10.5320 10.8243 10.8243 10.9922 10.9922 11.2718 11.2718 12.4880 12.4880 12.8560 12.8560 13.3464 13.3464 14.3036 14.3036 14.5866 14.5866 14.7379 14.7379 15.2101 15.2101 15.5652 15.5652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750-0.0000 ( 4644 PWs) bands (ev): -43.1525 -43.1525 -43.1123 -43.1123 -19.9064 -19.9064 -19.8318 -19.8318 -19.2958 -19.2958 -19.2162 -19.2162 -19.1009 -19.1009 -19.0360 -19.0360 7.7389 7.7389 8.9526 8.9526 9.3015 9.3015 9.5517 9.5517 9.6871 9.6871 9.7143 9.7143 10.2461 10.2461 10.6950 10.6950 10.7609 10.7609 10.9818 10.9818 11.0878 11.0878 12.1365 12.1365 12.5629 12.5629 12.6300 12.6300 13.5440 13.5440 13.8859 13.8859 14.4262 14.4262 14.8774 14.8774 14.9584 14.9584 15.0678 15.0678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.9953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750 0.1320 ( 4639 PWs) bands (ev): -43.1525 -43.1525 -43.1123 -43.1123 -19.9065 -19.9065 -19.8324 -19.8324 -19.2958 -19.2958 -19.2164 -19.2164 -19.1005 -19.1005 -19.0357 -19.0357 7.8418 7.8418 8.9589 8.9589 9.3912 9.3912 9.6132 9.6132 9.7146 9.7146 9.7653 9.7653 10.2153 10.2153 10.6668 10.6668 10.7402 10.7402 10.8987 10.8987 11.0810 11.0810 11.8349 11.8349 12.2382 12.2382 12.8800 12.8800 13.2945 13.2945 13.7632 13.7632 14.5323 14.5323 14.8570 14.8570 14.9414 14.9414 15.1265 15.1265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750-0.2640 ( 4638 PWs) bands (ev): -43.1524 -43.1524 -43.1123 -43.1123 -19.9066 -19.9066 -19.8330 -19.8330 -19.2959 -19.2959 -19.2167 -19.2167 -19.1000 -19.1000 -19.0355 -19.0355 7.9527 7.9527 8.9657 8.9657 9.5292 9.5292 9.6490 9.6490 9.7617 9.7617 9.8751 9.8751 10.1032 10.1032 10.6231 10.6231 10.7257 10.7257 10.7686 10.7686 11.0745 11.0745 11.4933 11.4933 12.3837 12.3837 12.7433 12.7433 12.9282 12.9282 13.9393 13.9393 14.4743 14.4743 14.8314 14.8314 14.9007 14.9007 15.2097 15.2097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.0000 ( 4640 PWs) bands (ev): -43.1297 -43.1297 -43.1297 -43.1297 -19.8896 -19.8896 -19.8744 -19.8744 -19.2953 -19.2953 -19.2212 -19.2212 -19.1050 -19.1050 -19.0460 -19.0460 8.6146 8.6146 8.6271 8.6271 9.3812 9.3812 9.3903 9.3903 9.6667 9.6667 9.7064 9.7064 10.5119 10.5119 10.5533 10.5533 10.8524 10.8524 10.9207 10.9207 11.4626 11.4626 11.4689 11.4689 12.6581 12.6581 12.6662 12.6662 13.6578 13.6578 13.6678 13.6678 14.6536 14.6536 14.6573 14.6573 14.8987 14.8987 14.9016 14.9016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0467 0.0467 0.0230 0.0230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000 0.1320 ( 4632 PWs) bands (ev): -43.1297 -43.1297 -43.1297 -43.1297 -19.8901 -19.8901 -19.8747 -19.8747 -19.2955 -19.2955 -19.2212 -19.2212 -19.1046 -19.1046 -19.0456 -19.0456 8.6518 8.6518 8.6643 8.6643 9.4632 9.4632 9.4788 9.4788 9.7302 9.7302 9.7763 9.7763 10.4691 10.4691 10.5087 10.5087 10.8268 10.8268 10.8817 10.8817 11.4067 11.4067 11.4232 11.4232 12.5684 12.5684 12.5756 12.5756 13.3937 13.3937 13.3965 13.3965 14.6426 14.6426 14.6561 14.6561 14.9631 14.9631 14.9659 14.9659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5000-0.2640 ( 4640 PWs) bands (ev): -43.1297 -43.1297 -43.1297 -43.1297 -19.8905 -19.8905 -19.8751 -19.8751 -19.2958 -19.2958 -19.2213 -19.2213 -19.1042 -19.1042 -19.0451 -19.0451 8.6873 8.6873 8.6998 8.6998 9.5346 9.5346 9.5500 9.5500 9.8612 9.8612 9.9044 9.9044 10.3973 10.3973 10.4398 10.4398 10.7932 10.7932 10.8336 10.8336 11.3681 11.3681 11.3980 11.3980 12.3342 12.3342 12.3381 12.3381 13.3234 13.3234 13.3240 13.3240 14.5777 14.5777 14.5950 14.5950 15.0194 15.0194 15.0237 15.0237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 4638 PWs) bands (ev): -43.1609 -43.1609 -43.1040 -43.1040 -19.9105 -19.9105 -19.8018 -19.8018 -19.3146 -19.3146 -19.2099 -19.2099 -19.1135 -19.1135 -19.0355 -19.0355 7.3488 7.3488 9.3601 9.3601 9.3721 9.3721 9.4450 9.4450 9.6034 9.6034 10.0147 10.0147 10.1633 10.1633 10.3216 10.3216 10.7943 10.7943 10.8440 10.8440 11.0329 11.0329 11.9438 11.9438 12.4761 12.4761 12.9614 12.9614 13.7534 13.7534 13.8958 13.8958 14.1524 14.1524 14.9294 14.9294 15.3712 15.3712 15.4120 15.4120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2500 0.1320 ( 4632 PWs) bands (ev): -43.1608 -43.1608 -43.1040 -43.1040 -19.9104 -19.9104 -19.8024 -19.8024 -19.3147 -19.3147 -19.2100 -19.2100 -19.1133 -19.1133 -19.0354 -19.0354 7.5007 7.5007 9.3065 9.3065 9.4385 9.4385 9.4720 9.4720 9.6786 9.6786 10.0271 10.0271 10.1591 10.1591 10.2793 10.2793 10.6509 10.6509 10.7878 10.7878 11.0311 11.0311 11.6200 11.6200 12.5419 12.5419 12.9492 12.9492 13.4964 13.4964 13.7772 13.7772 14.5224 14.5224 14.8471 14.8471 15.2926 15.2926 15.5283 15.5283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.2640 ( 4638 PWs) bands (ev): -43.1608 -43.1608 -43.1041 -43.1041 -19.9103 -19.9103 -19.8030 -19.8030 -19.3148 -19.3148 -19.2101 -19.2101 -19.1131 -19.1131 -19.0354 -19.0354 7.6846 7.6846 9.2790 9.2790 9.4477 9.4477 9.5166 9.5166 9.7631 9.7631 10.0472 10.0472 10.1010 10.1010 10.2063 10.2063 10.4913 10.4913 10.7556 10.7556 11.0301 11.0301 11.4310 11.4310 12.6003 12.6003 12.9375 12.9375 13.2050 13.2050 13.8062 13.8062 14.6845 14.6845 14.7496 14.7496 15.3100 15.3100 15.5479 15.5479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.0000 ( 4643 PWs) bands (ev): -43.1414 -43.1414 -43.1105 -43.1105 -19.9074 -19.9074 -19.8469 -19.8469 -19.3274 -19.3274 -19.2038 -19.2038 -19.1533 -19.1533 -19.0528 -19.0528 8.2198 8.2198 9.2554 9.2554 9.3567 9.3567 9.4636 9.4636 9.6895 9.6895 9.8851 9.8851 10.3148 10.3148 10.5293 10.5293 10.7602 10.7602 10.8133 10.8133 11.1150 11.1150 12.0839 12.0839 12.6632 12.6632 12.9164 12.9164 13.3216 13.3216 13.4718 13.4718 14.4354 14.4354 15.0367 15.0367 15.3358 15.3358 15.3743 15.3743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750 0.1320 ( 4639 PWs) bands (ev): -43.1413 -43.1413 -43.1106 -43.1106 -19.9074 -19.9074 -19.8472 -19.8472 -19.3276 -19.3276 -19.2039 -19.2039 -19.1531 -19.1531 -19.0526 -19.0526 8.3496 8.3496 9.2818 9.2818 9.3995 9.3995 9.5224 9.5224 9.7315 9.7315 9.9293 9.9293 10.2995 10.2995 10.5187 10.5187 10.6981 10.6981 10.7488 10.7488 11.1055 11.1055 11.9187 11.9187 12.4029 12.4029 12.8745 12.8745 13.1249 13.1249 13.3881 13.3881 14.7543 14.7543 14.9904 14.9904 15.2444 15.2444 15.4024 15.4024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3750-0.2640 ( 4608 PWs) bands (ev): -43.1413 -43.1413 -43.1106 -43.1106 -19.9075 -19.9075 -19.8476 -19.8476 -19.3279 -19.3279 -19.2040 -19.2040 -19.1528 -19.1528 -19.0524 -19.0524 8.4962 8.4962 9.3053 9.3053 9.4593 9.4593 9.5696 9.5696 9.8002 9.8002 10.0129 10.0129 10.2538 10.2538 10.4841 10.4841 10.6009 10.6009 10.6873 10.6873 11.1026 11.1026 11.6338 11.6338 12.4507 12.4507 12.5918 12.5918 12.9925 12.9925 13.4290 13.4290 14.7368 14.7368 15.1114 15.1114 15.1525 15.1525 15.5008 15.5008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 4610 PWs) bands (ev): -43.1233 -43.1233 -43.1233 -43.1233 -19.8987 -19.8987 -19.8760 -19.8760 -19.3295 -19.3295 -19.2033 -19.2033 -19.1655 -19.1655 -19.0619 -19.0619 8.9083 8.9083 8.9366 8.9366 9.3761 9.3761 9.3849 9.3849 9.7582 9.7582 9.8423 9.8423 10.5563 10.5563 10.5936 10.5936 10.6749 10.6749 10.7651 10.7651 11.5756 11.5756 11.5857 11.5857 12.8038 12.8038 12.8168 12.8168 13.1737 13.1737 13.1780 13.1780 14.8900 14.8900 14.8956 14.8956 15.2827 15.2827 15.2851 15.2851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.1320 ( 4634 PWs) bands (ev): -43.1233 -43.1233 -43.1233 -43.1233 -19.8990 -19.8990 -19.8762 -19.8762 -19.3298 -19.3298 -19.2032 -19.2032 -19.1655 -19.1655 -19.0616 -19.0616 8.9800 8.9800 9.0120 9.0120 9.4182 9.4182 9.4294 9.4294 9.8230 9.8230 9.9215 9.9215 10.5332 10.5332 10.5631 10.5631 10.6512 10.6512 10.7359 10.7359 11.5697 11.5697 11.5850 11.5850 12.4652 12.4652 12.4741 12.4741 13.1114 13.1114 13.1151 13.1151 14.9347 14.9347 14.9413 14.9413 15.3803 15.3803 15.3839 15.3839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.2640 ( 4620 PWs) bands (ev): -43.1232 -43.1232 -43.1232 -43.1232 -19.8992 -19.8992 -19.8764 -19.8764 -19.3301 -19.3301 -19.2032 -19.2032 -19.1654 -19.1654 -19.0612 -19.0612 9.0469 9.0469 9.0815 9.0815 9.4650 9.4650 9.4782 9.4782 9.9316 9.9316 10.0537 10.0537 10.4935 10.4935 10.5046 10.5046 10.6170 10.6170 10.6934 10.6934 11.6212 11.6212 11.6472 11.6472 12.0457 12.0457 12.0529 12.0529 13.1035 13.1035 13.1081 13.1081 14.8911 14.8911 14.8980 14.8980 15.5048 15.5048 15.5095 15.5095 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750-0.0000 ( 4620 PWs) bands (ev): -43.1278 -43.1278 -43.1111 -43.1111 -19.9092 -19.9092 -19.8728 -19.8728 -19.3377 -19.3377 -19.2238 -19.2238 -19.1724 -19.1724 -19.0789 -19.0789 8.6951 8.6951 9.1726 9.1726 9.5024 9.5024 9.6504 9.6504 9.7155 9.7155 9.9668 9.9668 10.4077 10.4077 10.5177 10.5177 10.6710 10.6710 10.9845 10.9845 11.0736 11.0736 12.0162 12.0162 12.4998 12.4998 12.5754 12.5754 13.3771 13.3771 13.7519 13.7519 14.7456 14.7456 15.2595 15.2595 15.5896 15.5896 15.6220 15.6220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750 0.1320 ( 4628 PWs) bands (ev): -43.1278 -43.1278 -43.1112 -43.1112 -19.9092 -19.9092 -19.8730 -19.8730 -19.3380 -19.3380 -19.2235 -19.2235 -19.1726 -19.1726 -19.0787 -19.0787 8.8372 8.8372 9.2497 9.2497 9.5195 9.5195 9.6785 9.6785 9.7517 9.7517 9.9891 9.9891 10.4134 10.4134 10.5083 10.5083 10.6275 10.6275 10.9762 10.9762 11.0550 11.0550 11.8604 11.8604 12.3567 12.3567 12.5919 12.5919 13.0500 13.0500 13.4197 13.4197 15.2062 15.2062 15.4152 15.4152 15.4497 15.4497 15.5680 15.5680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3750-0.2640 ( 4620 PWs) bands (ev): -43.1278 -43.1278 -43.1112 -43.1112 -19.9093 -19.9093 -19.8732 -19.8732 -19.3383 -19.3383 -19.2233 -19.2233 -19.1728 -19.1728 -19.0785 -19.0785 9.0056 9.0056 9.3246 9.3246 9.5383 9.5383 9.6975 9.6975 9.8147 9.8147 10.0161 10.0161 10.4380 10.4380 10.4778 10.4778 10.5553 10.5553 10.9748 10.9748 11.0593 11.0593 11.6230 11.6230 12.1187 12.1187 12.8300 12.8300 12.9153 12.9153 12.9886 12.9886 15.1899 15.1899 15.2712 15.2712 15.5156 15.5156 16.0325 16.0325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.0000 ( 4618 PWs) bands (ev): -43.1168 -43.1168 -43.1168 -43.1168 -19.9067 -19.9067 -19.8904 -19.8904 -19.3334 -19.3334 -19.2481 -19.2481 -19.1638 -19.1638 -19.0947 -19.0947 8.9547 8.9547 8.9699 8.9699 9.6237 9.6237 9.6468 9.6468 9.8460 9.8460 9.9222 9.9222 10.4961 10.4961 10.5263 10.5263 10.7998 10.7998 10.8090 10.8090 11.6267 11.6267 11.6277 11.6277 12.3839 12.3839 12.3841 12.3841 13.6030 13.6030 13.6056 13.6056 15.2048 15.2048 15.2103 15.2103 15.6476 15.6476 15.6477 15.6477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7343 0.7343 0.6952 0.6952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000 0.1320 ( 4624 PWs) bands (ev): -43.1168 -43.1168 -43.1168 -43.1168 -19.9069 -19.9069 -19.8905 -19.8905 -19.3336 -19.3336 -19.2478 -19.2478 -19.1640 -19.1640 -19.0946 -19.0946 9.0595 9.0595 9.0793 9.0793 9.6347 9.6347 9.6567 9.6567 9.8820 9.8820 9.9670 9.9670 10.4869 10.4869 10.5194 10.5194 10.7923 10.7923 10.8015 10.8015 11.6292 11.6292 11.6313 11.6313 12.2455 12.2455 12.2484 12.2484 13.2231 13.2231 13.2258 13.2258 15.4103 15.4103 15.4128 15.4128 15.7582 15.7582 15.7620 15.7620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5000-0.2640 ( 4616 PWs) bands (ev): -43.1168 -43.1168 -43.1168 -43.1168 -19.9070 -19.9070 -19.8905 -19.8905 -19.3339 -19.3339 -19.2476 -19.2476 -19.1643 -19.1643 -19.0944 -19.0944 9.1726 9.1726 9.1986 9.1986 9.6466 9.6466 9.6682 9.6682 9.9290 9.9290 10.0297 10.0297 10.4643 10.4643 10.5034 10.5034 10.7856 10.7856 10.7932 10.7932 11.6428 11.6428 11.6467 11.6467 12.0576 12.0576 12.0657 12.0657 12.9697 12.9697 12.9735 12.9735 15.2620 15.2620 15.2637 15.2637 16.0811 16.0811 16.0864 16.0864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 4624 PWs) bands (ev): -43.1141 -43.1141 -43.1141 -43.1141 -19.9051 -19.9051 -19.9051 -19.9051 -19.3023 -19.3023 -19.3023 -19.3023 -19.1322 -19.1322 -19.1322 -19.1322 8.9310 8.9310 8.9310 8.9310 9.7289 9.7289 9.7289 9.7289 9.9739 9.9739 9.9739 9.9739 10.4119 10.4119 10.4119 10.4119 10.9562 10.9562 10.9562 10.9562 11.8868 11.8868 11.8868 11.8868 11.9108 11.9108 11.9108 11.9108 13.9261 13.9261 13.9261 13.9261 15.3932 15.3932 15.3932 15.3932 15.7266 15.7266 15.7266 15.7266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000 0.1320 ( 4644 PWs) bands (ev): -43.1141 -43.1141 -43.1141 -43.1141 -19.9052 -19.9052 -19.9052 -19.9052 -19.3023 -19.3023 -19.3023 -19.3023 -19.1322 -19.1322 -19.1322 -19.1322 9.0421 9.0421 9.0421 9.0421 9.7353 9.7353 9.7353 9.7353 9.9935 9.9935 9.9935 9.9935 10.4132 10.4132 10.4132 10.4132 10.9555 10.9555 10.9555 10.9555 11.7588 11.7588 11.7588 11.7588 11.9914 11.9914 11.9914 11.9914 13.3836 13.3836 13.3836 13.3836 15.4606 15.4606 15.4606 15.4606 16.2302 16.2302 16.2302 16.2302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.2640 ( 4624 PWs) bands (ev): -43.1141 -43.1141 -43.1141 -43.1141 -19.9052 -19.9052 -19.9052 -19.9052 -19.3023 -19.3023 -19.3023 -19.3023 -19.1323 -19.1323 -19.1323 -19.1323 9.1670 9.1670 9.1670 9.1670 9.7423 9.7423 9.7423 9.7423 10.0127 10.0127 10.0127 10.0127 10.4144 10.4144 10.4144 10.4144 10.9542 10.9542 10.9542 10.9542 11.6121 11.6121 11.6121 11.6121 12.1263 12.1263 12.1263 12.1263 12.9542 12.9542 12.9542 12.9542 15.2409 15.2409 15.2409 15.2409 16.8086 16.8086 16.8086 16.8086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.6168 ev ! total energy = -476.26762085 Ry Harris-Foulkes estimate = -476.26762085 Ry estimated scf accuracy < 8.8E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -135.99079544 Ry hartree contribution = 109.25768882 Ry xc contribution = -117.78094265 Ry ewald contribution = -331.75352030 Ry smearing contrib. (-TS) = -0.00005127 Ry convergence has been achieved in 12 iterations Writing output data file TiCu.save init_run : 1.28s CPU 1.46s WALL ( 1 calls) electrons : 62.87s CPU 64.24s WALL ( 1 calls) Called by init_run: wfcinit : 1.15s CPU 1.24s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 55.56s CPU 56.69s WALL ( 12 calls) sum_band : 6.70s CPU 6.82s WALL ( 12 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.02s CPU 0.02s WALL ( 13 calls) newd : 0.60s CPU 0.61s WALL ( 13 calls) mix_rho : 0.02s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.14s WALL ( 1125 calls) cegterg : 52.58s CPU 53.42s WALL ( 540 calls) Called by sum_band: sum_band:bec : 1.16s CPU 1.15s WALL ( 540 calls) addusdens : 0.15s CPU 0.17s WALL ( 12 calls) Called by *egterg: h_psi : 30.75s CPU 31.26s WALL ( 2481 calls) s_psi : 1.64s CPU 1.62s WALL ( 2481 calls) g_psi : 0.12s CPU 0.10s WALL ( 1896 calls) cdiaghg : 14.96s CPU 15.23s WALL ( 2436 calls) cegterg:over : 1.83s CPU 2.03s WALL ( 1896 calls) cegterg:upda : 1.88s CPU 1.79s WALL ( 1896 calls) cegterg:last : 0.71s CPU 0.72s WALL ( 585 calls) cdiaghg:chol : 0.86s CPU 0.88s WALL ( 2436 calls) cdiaghg:inve : 0.56s CPU 0.54s WALL ( 2436 calls) cdiaghg:para : 0.96s CPU 0.90s WALL ( 4872 calls) Called by h_psi: h_psi:vloc : 25.48s CPU 25.95s WALL ( 2481 calls) h_psi:vnl : 5.15s CPU 5.20s WALL ( 2481 calls) add_vuspsi : 2.69s CPU 2.72s WALL ( 2481 calls) General routines calbec : 3.09s CPU 3.16s WALL ( 3021 calls) fft : 0.04s CPU 0.04s WALL ( 243 calls) fftw : 28.54s CPU 28.92s WALL ( 414008 calls) Parallel routines fft_scatter : 11.58s CPU 11.81s WALL ( 414251 calls) PWSCF : 1m 7.24s CPU 1m10.36s WALL This run was terminated on: 17:53:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=