Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:58:41 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 35 24 7 1393 822 129 Max 36 25 8 1398 841 136 Sum 1261 889 253 50183 30039 4707 bravais-lattice index = 14 lattice parameter (alat) = 7.5457 a.u. unit-cell volume = 518.6435 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 57.0000 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)= 7.545676 celldm(2)= 1.000000 celldm(3)= 1.393939 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 1.393939 ) 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 0.717391 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Pb 14.00 207.20000 Pb( 1.00) Ir 17.00 192.21700 Ir( 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 ) ( -0.6969697 ) 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 ) ( 0.6969697 ) 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 ) ( -0.6969697 ) 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 ) ( -0.6969697 ) 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 ) ( 0.6969697 ) 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 ) ( 0.6969697 ) 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 ) ( 0.6969697 ) 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 ) ( -0.6969697 ) 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 ) ( 0.6969697 ) 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 ) ( 0.6969697 ) 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 ) ( -0.6969697 ) 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 ) ( -0.6969697 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.1434783), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.2869565), wk = 0.0062500 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1443376 0.1434783), wk = 0.0375000 k( 6) = ( 0.0000000 0.1443376 0.2869565), wk = 0.0375000 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2886751 0.1434783), wk = 0.0375000 k( 9) = ( 0.0000000 0.2886751 0.2869565), wk = 0.0375000 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.4330127 0.1434783), wk = 0.0375000 k( 12) = ( 0.0000000 0.4330127 0.2869565), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5773503 0.1434783), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5773503 0.2869565), wk = 0.0187500 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.2165064 0.1434783), wk = 0.0375000 k( 18) = ( 0.1250000 0.2165064 0.2869565), wk = 0.0375000 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.3608439 0.1434783), wk = 0.0750000 k( 21) = ( 0.1250000 0.3608439 0.2869565), wk = 0.0750000 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.5051815 0.1434783), wk = 0.0750000 k( 24) = ( 0.1250000 0.5051815 0.2869565), wk = 0.0750000 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.4330127 0.1434783), wk = 0.0375000 k( 27) = ( 0.2500000 0.4330127 0.2869565), wk = 0.0375000 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.5773503 0.1434783), wk = 0.0375000 k( 30) = ( 0.2500000 0.5773503 0.2869565), wk = 0.0375000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0375000 k( 6) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0375000 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0375000 k( 9) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0375000 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0375000 k( 12) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0187500 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0375000 k( 18) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0375000 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0750000 k( 21) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0750000 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0750000 k( 24) = ( 0.1250000 0.3750000 0.4000000), wk = 0.0750000 k( 25) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0375000 k( 27) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0375000 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0375000 k( 30) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0375000 Dense grid: 50183 G-vectors FFT dimensions: ( 45, 45, 60) Smooth grid: 30039 G-vectors FFT dimensions: ( 40, 40, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 222, 74) NL pseudopotentials 0.23 Mb ( 111, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1398) G-vector shells 0.01 Mb ( 661) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.00 Mb ( 222, 296) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 0.31 Mb ( 136, 2, 74) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 61.99763, renormalised to 62.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 34.0 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.79E-04, avg # of iterations = 1.2 total cpu time spent up to now is 11.6 secs total energy = -720.15531536 Ry Harris-Foulkes estimate = -720.53991199 Ry estimated scf accuracy < 0.47484684 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-04, avg # of iterations = 2.6 total cpu time spent up to now is 16.4 secs total energy = -720.14115444 Ry Harris-Foulkes estimate = -720.75819193 Ry estimated scf accuracy < 1.55716387 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.66E-04, avg # of iterations = 2.1 total cpu time spent up to now is 20.5 secs total energy = -720.41703526 Ry Harris-Foulkes estimate = -720.41856114 Ry estimated scf accuracy < 0.00421032 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.79E-06, avg # of iterations = 3.9 total cpu time spent up to now is 26.2 secs total energy = -720.41847379 Ry Harris-Foulkes estimate = -720.41859019 Ry estimated scf accuracy < 0.00025690 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-07, avg # of iterations = 2.0 total cpu time spent up to now is 30.3 secs total energy = -720.41851529 Ry Harris-Foulkes estimate = -720.41851688 Ry estimated scf accuracy < 0.00001276 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-08, avg # of iterations = 2.0 total cpu time spent up to now is 34.2 secs total energy = -720.41851639 Ry Harris-Foulkes estimate = -720.41851687 Ry estimated scf accuracy < 0.00000092 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-09, avg # of iterations = 2.0 total cpu time spent up to now is 38.3 secs total energy = -720.41851652 Ry Harris-Foulkes estimate = -720.41851653 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-11, avg # of iterations = 2.1 total cpu time spent up to now is 42.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3727 PWs) bands (ev): -73.1467 -73.1467 -73.1306 -73.1306 -40.0684 -40.0684 -40.0189 -40.0189 -26.7662 -26.7662 -26.5770 -26.5770 -26.5321 -26.5321 -26.4912 -26.4912 0.0058 0.0058 0.0218 0.0218 0.1335 0.1335 0.1480 0.1480 2.4150 2.4150 2.5147 2.5147 2.5383 2.5383 2.6116 2.6116 2.6387 2.6387 2.7307 2.7307 5.9546 5.9546 10.4661 10.4661 12.0455 12.0455 13.6718 13.6718 13.7347 13.7347 13.8147 13.8147 15.2941 15.2941 15.4810 15.4810 16.2035 16.2035 16.8958 16.8958 17.4256 17.4256 17.9427 17.9427 19.7935 19.7935 21.0061 21.0061 22.3127 22.3127 23.0033 23.0033 24.1555 24.1555 25.2528 25.2528 25.2635 25.2635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1435 ( 3769 PWs) bands (ev): -73.1453 -73.1453 -73.1322 -73.1322 -40.0638 -40.0638 -40.0237 -40.0237 -26.7408 -26.7408 -26.5727 -26.5727 -26.5364 -26.5364 -26.5183 -26.5183 0.0193 0.0193 0.0324 0.0324 0.1227 0.1227 0.1343 0.1343 2.4430 2.4430 2.5205 2.5205 2.5419 2.5419 2.6087 2.6087 2.6323 2.6323 2.6981 2.6981 6.1845 6.1845 9.3343 9.3343 13.2479 13.2479 13.9321 13.9321 13.9991 13.9991 14.0012 14.0012 15.3592 15.3592 15.6206 15.6206 16.0563 16.0563 16.3968 16.3968 17.0523 17.0523 17.5156 17.5156 20.0725 20.0725 20.4036 20.4036 22.7565 22.7565 22.8905 22.8905 23.6054 23.6054 24.8272 24.8272 25.7582 25.7583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2870 ( 3746 PWs) bands (ev): -73.1412 -73.1412 -73.1362 -73.1362 -40.0512 -40.0512 -40.0360 -40.0360 -26.6731 -26.6731 -26.5883 -26.5883 -26.5615 -26.5615 -26.5476 -26.5476 0.0561 0.0561 0.0605 0.0605 0.0947 0.0947 0.0997 0.0997 2.5190 2.5190 2.5344 2.5344 2.5447 2.5447 2.6080 2.6080 2.6160 2.6160 2.6188 2.6188 6.8598 6.8598 7.9386 7.9386 14.3585 14.3585 14.5055 14.5055 14.6163 14.6163 14.7396 14.7396 15.1269 15.1269 15.3384 15.3384 16.0445 16.0445 16.1316 16.1316 16.5594 16.5594 16.7397 16.7397 19.1406 19.1406 19.9498 19.9498 22.5883 22.5883 23.8005 23.8005 24.0634 24.0634 24.5520 24.5520 25.1334 25.1334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 3763 PWs) bands (ev): -73.1468 -73.1468 -73.1306 -73.1306 -40.0685 -40.0685 -40.0193 -40.0193 -26.7663 -26.7663 -26.5781 -26.5781 -26.5328 -26.5328 -26.4917 -26.4917 0.0165 0.0165 0.0352 0.0352 0.1266 0.1266 0.1402 0.1402 2.4339 2.4339 2.5291 2.5291 2.5463 2.5463 2.6167 2.6167 2.6405 2.6405 2.7082 2.7082 6.1862 6.1862 10.2373 10.2373 12.3503 12.3503 13.6925 13.6925 13.8062 13.8062 14.0589 14.0589 15.1688 15.1688 15.3714 15.3714 16.0306 16.0306 16.8111 16.8111 17.3795 17.3795 17.8863 17.8863 19.2774 19.2774 20.8272 20.8272 21.1352 21.1352 22.7289 22.7289 23.9022 23.9022 24.8523 24.8523 25.2741 25.2741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1435 ( 3756 PWs) bands (ev): -73.1453 -73.1453 -73.1321 -73.1321 -40.0636 -40.0636 -40.0240 -40.0240 -26.7408 -26.7408 -26.5738 -26.5738 -26.5371 -26.5371 -26.5187 -26.5187 0.0231 0.0231 0.0496 0.0496 0.1111 0.1111 0.1357 0.1357 2.4536 2.4536 2.5354 2.5354 2.5502 2.5502 2.6127 2.6127 2.6345 2.6345 2.6861 2.6861 6.4134 6.4134 9.3821 9.3821 12.9978 12.9978 13.9669 13.9669 13.9970 13.9970 14.4924 14.4924 15.1957 15.1957 15.4666 15.4666 15.8398 15.8398 16.4315 16.4315 17.0235 17.0235 17.4515 17.4515 19.8744 19.8744 20.1712 20.1712 21.5356 21.5356 22.6783 22.6783 23.4277 23.4277 24.6460 24.6460 25.0322 25.0322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2870 ( 3752 PWs) bands (ev): -73.1412 -73.1412 -73.1362 -73.1362 -40.0513 -40.0513 -40.0361 -40.0361 -26.6733 -26.6733 -26.5885 -26.5885 -26.5625 -26.5625 -26.5485 -26.5485 0.0458 0.0458 0.0776 0.0776 0.0829 0.0829 0.1146 0.1146 2.5036 2.5036 2.5408 2.5408 2.5608 2.5608 2.5924 2.5924 2.6271 2.6271 2.6441 2.6441 7.0753 7.0753 8.1116 8.1116 13.8423 13.8423 14.4874 14.4874 14.6022 14.6022 14.7773 14.7773 15.0658 15.0658 15.2247 15.2247 15.9826 15.9826 16.2212 16.2212 16.5547 16.5547 16.7117 16.7117 19.4334 19.4334 20.3113 20.3113 21.7296 21.7296 22.5765 22.5765 23.2367 23.2367 24.0277 24.0277 24.8043 24.8043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 3782 PWs) bands (ev): -73.1469 -73.1469 -73.1305 -73.1305 -40.0687 -40.0687 -40.0198 -40.0198 -26.7664 -26.7664 -26.5808 -26.5808 -26.5348 -26.5348 -26.4927 -26.4927 0.0398 0.0398 0.0698 0.0698 0.1101 0.1101 0.1237 0.1237 2.4774 2.4774 2.5350 2.5350 2.5809 2.5809 2.6225 2.6225 2.6476 2.6476 2.6819 2.6819 6.8568 6.8568 9.7853 9.7853 13.1553 13.1553 13.4424 13.4424 13.9441 13.9441 14.3896 14.3896 15.0983 15.0983 15.2898 15.2898 15.5438 15.5438 16.8002 16.8002 17.2243 17.2243 17.7745 17.7745 18.0652 18.0652 19.6193 19.6193 20.4014 20.4014 21.7806 21.7806 23.3683 23.3683 24.4896 24.4896 25.0504 25.0504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 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 0.2887 0.1435 ( 3768 PWs) bands (ev): -73.1453 -73.1453 -73.1321 -73.1321 -40.0638 -40.0638 -40.0244 -40.0244 -26.7409 -26.7409 -26.5764 -26.5764 -26.5392 -26.5392 -26.5195 -26.5195 0.0406 0.0406 0.0785 0.0785 0.0968 0.0968 0.1284 0.1284 2.4814 2.4814 2.5383 2.5383 2.5816 2.5816 2.6188 2.6188 2.6406 2.6406 2.6836 2.6836 7.0701 7.0701 9.4044 9.4044 13.0341 13.0341 13.6978 13.6978 14.0998 14.0998 14.4623 14.4623 15.1575 15.1575 15.4083 15.4083 15.7003 15.7003 16.5292 16.5292 16.9441 16.9441 17.3289 17.3289 18.5198 18.5198 20.0007 20.0007 20.4567 20.4567 21.1024 21.1024 23.6232 23.6232 24.2442 24.2442 24.6536 24.6536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2870 ( 3750 PWs) bands (ev): -73.1412 -73.1412 -73.1361 -73.1361 -40.0515 -40.0515 -40.0364 -40.0364 -26.6736 -26.6736 -26.5892 -26.5892 -26.5648 -26.5648 -26.5507 -26.5507 0.0495 0.0495 0.0678 0.0678 0.1056 0.1056 0.1229 0.1229 2.5001 2.5001 2.5284 2.5284 2.5860 2.5860 2.5973 2.5973 2.6559 2.6559 2.6749 2.6749 7.6723 7.6723 8.5413 8.5413 13.2470 13.2470 13.7630 13.7630 14.5230 14.5230 14.6676 14.6676 15.0324 15.0324 15.4078 15.4078 15.9691 15.9691 16.2107 16.2107 16.6135 16.6135 16.6868 16.6868 19.1265 19.1265 19.9720 19.9720 20.7085 20.7085 21.6410 21.6410 22.4603 22.4603 23.2768 23.2768 24.5651 24.5651 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 3766 PWs) bands (ev): -73.1468 -73.1468 -73.1305 -73.1305 -40.0688 -40.0688 -40.0200 -40.0200 -26.7664 -26.7664 -26.5833 -26.5833 -26.5367 -26.5367 -26.4935 -26.4935 0.0612 0.0612 0.0815 0.0815 0.1045 0.1045 0.1217 0.1217 2.5135 2.5135 2.5255 2.5255 2.5780 2.5780 2.6305 2.6305 2.6857 2.6857 2.6921 2.6921 7.8436 7.8436 9.3840 9.3840 12.4650 12.4650 13.8620 13.8620 14.0426 14.0426 14.2510 14.2510 15.4171 15.4171 15.6431 15.6431 15.7794 15.7794 16.7790 16.7790 16.8918 16.8918 17.4876 17.4876 17.8312 17.8312 18.3186 18.3186 19.0630 19.0630 20.7897 20.7897 22.5816 22.5816 24.5429 24.5429 25.5189 25.5189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330 0.1435 ( 3774 PWs) bands (ev): -73.1453 -73.1453 -73.1321 -73.1321 -40.0641 -40.0641 -40.0247 -40.0247 -26.7411 -26.7411 -26.5789 -26.5789 -26.5412 -26.5412 -26.5203 -26.5203 0.0616 0.0616 0.0756 0.0756 0.1098 0.1098 0.1223 0.1223 2.5071 2.5071 2.5268 2.5268 2.5871 2.5871 2.6325 2.6325 2.6564 2.6564 2.7142 2.7142 8.0172 8.0172 9.2935 9.2935 12.5663 12.5663 13.6054 13.6054 14.0355 14.0355 14.2541 14.2541 15.3697 15.3697 15.6066 15.6066 16.1362 16.1362 16.4799 16.4799 16.8792 16.8792 17.1010 17.1010 17.6776 17.6776 18.5893 18.5893 19.4705 19.4705 20.8178 20.8178 22.9641 22.9641 23.9778 23.9778 24.6559 24.6559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330 0.2870 ( 3770 PWs) bands (ev): -73.1412 -73.1412 -73.1361 -73.1361 -40.0518 -40.0518 -40.0368 -40.0368 -26.6740 -26.6740 -26.5900 -26.5900 -26.5670 -26.5670 -26.5528 -26.5528 0.0631 0.0631 0.0676 0.0676 0.1176 0.1176 0.1221 0.1221 2.5095 2.5095 2.5233 2.5233 2.5911 2.5911 2.6059 2.6059 2.6826 2.6826 2.7111 2.7111 8.4638 8.4638 8.9709 8.9709 12.7392 12.7392 13.0352 13.0352 14.4686 14.4686 14.6877 14.6877 15.0778 15.0778 15.4618 15.4618 16.0298 16.0298 16.1596 16.1596 16.7158 16.7158 16.7440 16.7440 17.7811 17.7811 18.1807 18.1807 20.7822 20.7822 21.7235 21.7235 22.3837 22.3837 23.1869 23.1869 24.4349 24.4349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5380 0.5380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3762 PWs) bands (ev): -73.1468 -73.1468 -73.1305 -73.1305 -40.0687 -40.0687 -40.0202 -40.0202 -26.7664 -26.7664 -26.5844 -26.5844 -26.5375 -26.5375 -26.4939 -26.4939 0.0689 0.0689 0.0746 0.0746 0.1004 0.1004 0.1354 0.1354 2.5158 2.5158 2.5279 2.5279 2.5640 2.5640 2.6501 2.6501 2.6950 2.6950 2.7079 2.7079 8.5727 8.5727 9.1224 9.1224 11.7276 11.7276 13.7989 13.7989 14.0740 14.0740 14.3246 14.3246 15.9214 15.9214 15.9832 15.9832 16.5922 16.5922 16.6378 16.6378 16.7605 16.7605 17.4312 17.4312 17.5187 17.5187 17.7692 17.7692 17.9148 17.9148 20.3787 20.3787 22.3794 22.3794 24.7099 24.7099 25.1942 25.1942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1435 ( 3776 PWs) bands (ev): -73.1453 -73.1453 -73.1320 -73.1320 -40.0641 -40.0641 -40.0249 -40.0249 -26.7411 -26.7411 -26.5800 -26.5800 -26.5420 -26.5420 -26.5206 -26.5206 0.0698 0.0698 0.0727 0.0727 0.1055 0.1055 0.1317 0.1317 2.5117 2.5117 2.5255 2.5255 2.5800 2.5800 2.6485 2.6485 2.6633 2.6633 2.7308 2.7308 8.6948 8.6948 9.1313 9.1313 11.8670 11.8670 13.8596 13.8596 13.9643 13.9643 14.2454 14.2454 15.6268 15.6268 15.9420 15.9420 16.2983 16.2983 16.5532 16.5532 16.8530 16.8530 16.8930 16.8930 17.3959 17.3959 17.5578 17.5578 19.0294 19.0294 21.0214 21.0214 22.4841 22.4841 23.9419 23.9419 24.7488 24.7488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2870 ( 3764 PWs) bands (ev): -73.1412 -73.1412 -73.1361 -73.1361 -40.0518 -40.0518 -40.0369 -40.0369 -26.6742 -26.6742 -26.5903 -26.5903 -26.5679 -26.5679 -26.5536 -26.5536 0.0707 0.0707 0.0717 0.0717 0.1148 0.1148 0.1239 0.1239 2.5147 2.5147 2.5266 2.5266 2.5883 2.5883 2.6074 2.6074 2.6956 2.6956 2.7271 2.7271 8.9450 8.9450 9.1058 9.1058 12.2803 12.2803 12.9945 12.9945 14.4260 14.4260 14.7142 14.7142 15.1177 15.1177 15.4513 15.4513 16.0912 16.0912 16.2127 16.2127 16.8364 16.8364 16.8560 16.8560 17.1874 17.1874 17.2153 17.2153 20.4760 20.4760 22.0814 22.0814 22.4141 22.4141 23.0993 23.0993 24.4762 24.4762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2165-0.0000 ( 3789 PWs) bands (ev): -73.1469 -73.1469 -73.1306 -73.1306 -40.0687 -40.0687 -40.0197 -40.0197 -26.7664 -26.7664 -26.5800 -26.5800 -26.5342 -26.5342 -26.4924 -26.4924 0.0337 0.0337 0.0594 0.0594 0.1141 0.1141 0.1284 0.1284 2.4649 2.4649 2.5504 2.5504 2.5533 2.5533 2.6229 2.6229 2.6508 2.6508 2.6809 2.6809 6.6392 6.6392 9.9118 9.9118 12.9147 12.9147 13.5628 13.5628 13.8902 13.8902 14.3808 14.3808 15.0952 15.0952 15.2534 15.2534 15.6649 15.6649 16.7990 16.7990 17.2798 17.2798 17.8107 17.8107 18.2793 18.2793 19.8952 19.8952 20.6113 20.6113 22.7807 22.7807 23.3841 23.3841 24.0082 24.0082 25.2287 25.2287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 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 0.2165 0.1435 ( 3771 PWs) bands (ev): -73.1453 -73.1453 -73.1321 -73.1321 -40.0638 -40.0638 -40.0243 -40.0243 -26.7409 -26.7409 -26.5756 -26.5756 -26.5386 -26.5386 -26.5193 -26.5193 0.0351 0.0351 0.0725 0.0725 0.0979 0.0979 0.1313 0.1313 2.4736 2.4736 2.5490 2.5490 2.5598 2.5598 2.6179 2.6179 2.6487 2.6487 2.6730 2.6730 6.8577 6.8577 9.4123 9.4123 12.9894 12.9894 13.8398 13.8398 14.0410 14.0410 14.6841 14.6841 15.0160 15.0160 15.3516 15.3516 15.7056 15.7056 16.5236 16.5236 16.9670 16.9670 17.3667 17.3667 18.9151 18.9151 19.8956 19.8956 20.7376 20.7376 22.2135 22.2135 22.5460 22.5460 24.5856 24.5856 25.0011 25.0011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.2870 ( 3743 PWs) bands (ev): -73.1412 -73.1412 -73.1361 -73.1361 -40.0514 -40.0514 -40.0363 -40.0363 -26.6735 -26.6735 -26.5890 -26.5890 -26.5641 -26.5641 -26.5500 -26.5500 0.0466 0.0466 0.0711 0.0711 0.0985 0.0985 0.1226 0.1226 2.4987 2.4987 2.5334 2.5334 2.5785 2.5785 2.6000 2.6000 2.6471 2.6471 2.6624 2.6624 7.4824 7.4824 8.4129 8.4129 13.4110 13.4110 14.0566 14.0566 14.5143 14.5143 14.6805 14.6805 14.9140 14.9140 15.3905 15.3905 16.0090 16.0090 16.2204 16.2204 16.5926 16.5926 16.6986 16.6986 19.7096 19.7096 20.0641 20.0641 20.9679 20.9679 21.2779 21.2779 22.1883 22.1883 23.5198 23.5198 25.3974 25.3974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 3765 PWs) bands (ev): -73.1468 -73.1468 -73.1305 -73.1305 -40.0686 -40.0686 -40.0200 -40.0200 -26.7663 -26.7663 -26.5825 -26.5825 -26.5361 -26.5361 -26.4933 -26.4933 0.0570 0.0570 0.0877 0.0877 0.1008 0.1008 0.1159 0.1159 2.5027 2.5027 2.5388 2.5388 2.5864 2.5864 2.6137 2.6137 2.6722 2.6722 2.6866 2.6866 7.4864 7.4864 9.5277 9.5277 12.9956 12.9956 13.7475 13.7475 13.9031 13.9031 14.2390 14.2390 15.1876 15.1876 15.3503 15.3503 15.6974 15.6974 16.7568 16.7568 16.9305 16.9305 17.5029 17.5029 17.8277 17.8277 18.7292 18.7292 19.8281 19.8281 21.8092 21.8092 22.9291 22.9291 23.4490 23.4490 24.4286 24.4286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3608 0.1435 ( 3769 PWs) bands (ev): -73.1453 -73.1453 -73.1321 -73.1321 -40.0640 -40.0640 -40.0246 -40.0246 -26.7410 -26.7410 -26.5781 -26.5781 -26.5406 -26.5406 -26.5201 -26.5201 0.0562 0.0562 0.0811 0.0811 0.1035 0.1035 0.1214 0.1214 2.5012 2.5012 2.5362 2.5362 2.5862 2.5862 2.6220 2.6220 2.6611 2.6611 2.6923 2.6923 7.6756 7.6756 9.3531 9.3531 13.1167 13.1167 13.4227 13.4227 13.9764 13.9764 14.3737 14.3737 14.9310 14.9310 15.5260 15.5260 16.0772 16.0772 16.5246 16.5246 16.9164 16.9164 17.1901 17.1901 17.8413 17.8413 19.1790 19.1790 19.7512 19.7512 21.2529 21.2529 22.2442 22.2442 23.9285 23.9285 25.3195 25.3195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3608 0.2870 ( 3765 PWs) bands (ev): -73.1412 -73.1412 -73.1361 -73.1361 -40.0517 -40.0517 -40.0367 -40.0367 -26.6739 -26.6739 -26.5897 -26.5897 -26.5664 -26.5664 -26.5522 -26.5522 0.0571 0.0571 0.0697 0.0697 0.1129 0.1129 0.1242 0.1242 2.5024 2.5024 2.5296 2.5296 2.5935 2.5935 2.6138 2.6138 2.6684 2.6684 2.6900 2.6900 8.1861 8.1861 8.8409 8.8409 13.0941 13.0941 13.2490 13.2490 14.4013 14.4013 14.6725 14.6725 14.8004 14.8004 15.4879 15.4879 16.0399 16.0399 16.1883 16.1883 16.6744 16.6744 16.7771 16.7771 18.3711 18.3711 19.1292 19.1292 19.9365 19.9365 21.0019 21.0019 22.1684 22.1684 24.0817 24.0817 25.3482 25.3482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 3776 PWs) bands (ev): -73.1468 -73.1468 -73.1305 -73.1305 -40.0688 -40.0688 -40.0203 -40.0203 -26.7664 -26.7664 -26.5844 -26.5844 -26.5375 -26.5375 -26.4939 -26.4939 0.0696 0.0696 0.0776 0.0776 0.1038 0.1038 0.1276 0.1276 2.5168 2.5168 2.5286 2.5286 2.5763 2.5763 2.6400 2.6400 2.6932 2.6932 2.7036 2.7036 8.4733 8.4733 9.2293 9.2293 11.9788 11.9788 13.6414 13.6414 13.9931 13.9931 14.4205 14.4205 15.3585 15.3585 15.7870 15.7870 16.2009 16.2009 16.6233 16.6233 17.1657 17.1657 17.4170 17.4170 17.5926 17.5926 18.0066 18.0066 18.4786 18.4786 20.9347 20.9347 22.2818 22.2818 23.4666 23.4666 24.2168 24.2168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5052 0.1435 ( 3772 PWs) bands (ev): -73.1453 -73.1453 -73.1320 -73.1320 -40.0641 -40.0641 -40.0248 -40.0248 -26.7411 -26.7411 -26.5800 -26.5800 -26.5420 -26.5420 -26.5206 -26.5206 0.0699 0.0699 0.0762 0.0762 0.1080 0.1080 0.1260 0.1260 2.5089 2.5089 2.5351 2.5351 2.5860 2.5860 2.6439 2.6439 2.6643 2.6643 2.7200 2.7200 8.5960 8.5960 9.2125 9.2125 12.1354 12.1354 13.6070 13.6070 14.0711 14.0711 14.2764 14.2764 15.2079 15.2079 15.7443 15.7443 16.2425 16.2425 16.4122 16.4122 16.9212 16.9212 17.1136 17.1136 17.5729 17.5729 18.1010 18.1010 18.7136 18.7136 21.4832 21.4832 22.1339 22.1339 22.8613 22.8613 25.6594 25.6594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.2870 ( 3777 PWs) bands (ev): -73.1412 -73.1412 -73.1361 -73.1361 -40.0519 -40.0519 -40.0369 -40.0369 -26.6742 -26.6742 -26.5902 -26.5902 -26.5681 -26.5681 -26.5536 -26.5536 0.0705 0.0705 0.0746 0.0746 0.1153 0.1153 0.1218 0.1218 2.5076 2.5076 2.5401 2.5401 2.5918 2.5918 2.6192 2.6192 2.6840 2.6840 2.7141 2.7141 8.8710 8.8710 9.1154 9.1154 12.5379 12.5379 13.1058 13.1058 14.3448 14.3448 14.5657 14.5657 14.9476 14.9476 15.4464 15.4464 16.0157 16.0157 16.1522 16.1522 16.7066 16.7066 16.8631 16.8631 17.4786 17.4786 17.7112 17.7112 19.6614 19.6614 20.8235 20.8235 23.0401 23.0401 24.1933 24.1933 25.2123 25.2123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330-0.0000 ( 3775 PWs) bands (ev): -73.1468 -73.1468 -73.1305 -73.1305 -40.0688 -40.0688 -40.0203 -40.0203 -26.7664 -26.7664 -26.5843 -26.5843 -26.5375 -26.5375 -26.4940 -26.4940 0.0665 0.0665 0.0896 0.0896 0.1047 0.1047 0.1175 0.1175 2.5123 2.5123 2.5401 2.5401 2.5887 2.5887 2.6235 2.6235 2.6892 2.6892 2.7033 2.7033 8.3977 8.3977 9.3128 9.3128 12.3098 12.3098 13.5648 13.5648 13.7536 13.7536 14.6460 14.6460 14.8516 14.8516 15.4044 15.4044 16.0847 16.0847 16.8108 16.8108 17.2232 17.2232 17.4386 17.4386 17.6330 17.6330 18.0723 18.0723 19.3637 19.3637 21.8170 21.8170 21.9562 21.9562 22.1706 22.1706 23.3669 23.3669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1435 ( 3774 PWs) bands (ev): -73.1453 -73.1453 -73.1320 -73.1320 -40.0641 -40.0641 -40.0248 -40.0248 -26.7411 -26.7411 -26.5799 -26.5799 -26.5420 -26.5420 -26.5207 -26.5207 0.0680 0.0680 0.0838 0.0838 0.1107 0.1107 0.1179 0.1179 2.5063 2.5063 2.5474 2.5474 2.5948 2.5948 2.6240 2.6240 2.6821 2.6821 2.7016 2.7016 8.5210 8.5210 9.2701 9.2701 12.4991 12.4991 13.5689 13.5689 13.7284 13.7284 14.5558 14.5558 14.7365 14.7365 15.5328 15.5328 16.1446 16.1446 16.5368 16.5368 16.9752 16.9752 17.1620 17.1620 17.6168 17.6168 18.4471 18.4471 19.1165 19.1165 20.7001 20.7001 21.8519 21.8519 23.5595 23.5595 24.8583 24.8583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4330 0.2870 ( 3775 PWs) bands (ev): -73.1412 -73.1412 -73.1361 -73.1361 -40.0519 -40.0519 -40.0369 -40.0369 -26.6742 -26.6742 -26.5901 -26.5901 -26.5682 -26.5682 -26.5536 -26.5536 0.0707 0.0707 0.0775 0.0775 0.1163 0.1163 0.1192 0.1192 2.5055 2.5055 2.5460 2.5460 2.6055 2.6055 2.6293 2.6293 2.6729 2.6729 2.6953 2.6953 8.8120 8.8120 9.1124 9.1124 12.8835 12.8835 13.2488 13.2488 14.0585 14.0585 14.4616 14.4616 14.8124 14.8124 15.4536 15.4536 15.9445 15.9445 16.1311 16.1311 16.6658 16.6658 16.8543 16.8543 17.7951 17.7951 18.3830 18.3830 19.0246 19.0246 19.7800 19.7800 23.2571 23.2571 25.0539 25.0539 26.1319 26.1320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774-0.0000 ( 3783 PWs) bands (ev): -73.1468 -73.1468 -73.1305 -73.1305 -40.0688 -40.0688 -40.0204 -40.0204 -26.7664 -26.7664 -26.5851 -26.5851 -26.5381 -26.5381 -26.4943 -26.4943 0.0623 0.0623 0.0943 0.0943 0.1073 0.1073 0.1211 0.1211 2.5095 2.5095 2.5466 2.5466 2.5767 2.5767 2.6445 2.6445 2.6966 2.6966 2.7074 2.7074 9.0284 9.0284 9.1910 9.1910 11.7805 11.7805 13.3744 13.3744 13.5983 13.5983 14.6586 14.6586 14.8896 14.8896 15.4913 15.4913 16.2274 16.2274 17.2345 17.2345 17.4117 17.4117 17.4376 17.4376 17.5063 17.5063 17.9084 17.9084 19.2051 19.2051 21.0354 21.0354 21.4074 21.4074 22.0039 22.0039 23.2266 23.2266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5774 0.1435 ( 3774 PWs) bands (ev): -73.1452 -73.1452 -73.1320 -73.1320 -40.0642 -40.0642 -40.0249 -40.0249 -26.7411 -26.7411 -26.5806 -26.5806 -26.5426 -26.5426 -26.5209 -26.5209 0.0670 0.0670 0.0927 0.0927 0.1081 0.1081 0.1202 0.1202 2.5042 2.5042 2.5580 2.5580 2.5880 2.5880 2.6405 2.6405 2.6806 2.6806 2.7091 2.7091 9.0597 9.0597 9.2040 9.2040 12.0781 12.0781 13.3831 13.3831 13.6340 13.6340 14.6698 14.6698 14.9342 14.9342 15.5342 15.5342 16.1526 16.1526 16.4916 16.4916 16.8582 16.8582 17.3312 17.3312 17.6820 17.6820 18.1026 18.1026 18.7648 18.7648 20.3121 20.3121 22.3513 22.3513 22.8389 22.8389 24.5310 24.5310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.2870 ( 3794 PWs) bands (ev): -73.1412 -73.1412 -73.1362 -73.1362 -40.0520 -40.0520 -40.0370 -40.0370 -26.6743 -26.6743 -26.5902 -26.5902 -26.5690 -26.5690 -26.5543 -26.5543 0.0768 0.0768 0.0878 0.0878 0.1087 0.1087 0.1186 0.1186 2.5087 2.5087 2.5553 2.5553 2.6093 2.6093 2.6393 2.6393 2.6680 2.6680 2.6972 2.6972 9.1092 9.1092 9.2248 9.2248 12.8399 12.8399 13.3255 13.3255 13.8001 13.8001 14.5339 14.5339 14.9442 14.9442 15.2404 15.2404 15.8389 15.8389 16.0108 16.0108 16.4698 16.4698 16.7910 16.7910 17.8296 17.8296 18.1891 18.1891 18.6592 18.6592 19.3856 19.3856 24.3471 24.3471 24.6463 24.6463 26.2816 26.2817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3860 0.3860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.1828 ev ! total energy = -720.41851653 Ry Harris-Foulkes estimate = -720.41851653 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -174.88216862 Ry hartree contribution = 131.21113842 Ry xc contribution = -141.68771958 Ry ewald contribution = -535.05966054 Ry smearing contrib. (-TS) = -0.00010621 Ry convergence has been achieved in 8 iterations Writing output data file IrPb.save init_run : 1.67s CPU 1.74s WALL ( 1 calls) electrons : 37.79s CPU 38.51s WALL ( 1 calls) Called by init_run: wfcinit : 1.10s CPU 1.14s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 31.86s CPU 32.47s WALL ( 9 calls) sum_band : 5.33s CPU 5.39s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.03s WALL ( 9 calls) newd : 0.60s CPU 0.62s WALL ( 9 calls) mix_rho : 0.01s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.07s WALL ( 570 calls) cegterg : 30.57s CPU 31.12s WALL ( 270 calls) Called by sum_band: sum_band:bec : 1.17s CPU 1.19s WALL ( 270 calls) addusdens : 0.34s CPU 0.35s WALL ( 9 calls) Called by *egterg: h_psi : 19.42s CPU 19.85s WALL ( 957 calls) s_psi : 1.51s CPU 1.51s WALL ( 957 calls) g_psi : 0.06s CPU 0.04s WALL ( 657 calls) cdiaghg : 7.71s CPU 7.62s WALL ( 897 calls) cegterg:over : 1.08s CPU 1.10s WALL ( 657 calls) cegterg:upda : 0.61s CPU 0.75s WALL ( 657 calls) cegterg:last : 0.31s CPU 0.33s WALL ( 270 calls) cdiaghg:chol : 0.49s CPU 0.45s WALL ( 897 calls) cdiaghg:inve : 0.30s CPU 0.28s WALL ( 897 calls) cdiaghg:para : 0.44s CPU 0.51s WALL ( 1794 calls) Called by h_psi: h_psi:vloc : 16.44s CPU 16.88s WALL ( 957 calls) h_psi:vnl : 2.89s CPU 2.91s WALL ( 957 calls) add_vuspsi : 1.54s CPU 1.57s WALL ( 957 calls) General routines calbec : 1.72s CPU 1.74s WALL ( 1227 calls) fft : 0.05s CPU 0.06s WALL ( 273 calls) ffts : 0.02s CPU 0.01s WALL ( 72 calls) fftw : 18.54s CPU 18.89s WALL ( 249344 calls) interpolate : 0.03s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 6.76s CPU 6.98s WALL ( 249689 calls) PWSCF : 43.10s CPU 45.00s WALL This run was terminated on: 19:59:26 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=