Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20: 0:33 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 1381 819 129 Max 36 25 8 1387 839 136 Sum 1261 889 253 49775 29859 4707 bravais-lattice index = 14 lattice parameter (alat) = 7.5211 a.u. unit-cell volume = 514.3462 (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)= 7.521109 celldm(2)= 1.000000 celldm(3)= 1.395980 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 1.395980 ) 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 0.716343 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 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 1243 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 Sn 14.00 118.71000 Sn( 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 ) ( -0.6979899 ) 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 ) ( 0.6979899 ) 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 ) ( -0.6979899 ) 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 ) ( -0.6979899 ) 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 ) ( 0.6979899 ) 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 ) ( 0.6979899 ) 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 ) ( 0.6979899 ) 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 ) ( -0.6979899 ) 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 ) ( 0.6979899 ) 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 ) ( 0.6979899 ) 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 ) ( -0.6979899 ) 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 ) ( -0.6979899 ) 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 0.1432685), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.2865371), wk = 0.0062500 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1443376 0.1432685), wk = 0.0375000 k( 6) = ( 0.0000000 0.1443376 0.2865371), wk = 0.0375000 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2886751 0.1432685), wk = 0.0375000 k( 9) = ( 0.0000000 0.2886751 0.2865371), wk = 0.0375000 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.4330127 0.1432685), wk = 0.0375000 k( 12) = ( 0.0000000 0.4330127 0.2865371), wk = 0.0375000 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5773503 0.1432685), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5773503 0.2865371), wk = 0.0187500 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.2165064 0.1432685), wk = 0.0375000 k( 18) = ( 0.1250000 0.2165064 0.2865371), wk = 0.0375000 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.3608439 0.1432685), wk = 0.0750000 k( 21) = ( 0.1250000 0.3608439 0.2865371), wk = 0.0750000 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.5051815 0.1432685), wk = 0.0750000 k( 24) = ( 0.1250000 0.5051815 0.2865371), wk = 0.0750000 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.4330127 0.1432685), wk = 0.0375000 k( 27) = ( 0.2500000 0.4330127 0.2865371), wk = 0.0375000 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.5773503 0.1432685), wk = 0.0375000 k( 30) = ( 0.2500000 0.5773503 0.2865371), 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: 49775 G-vectors FFT dimensions: ( 45, 45, 60) Smooth grid: 29859 G-vectors FFT dimensions: ( 40, 40, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 220, 74) NL pseudopotentials 0.23 Mb ( 110, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1387) G-vector shells 0.01 Mb ( 711) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.99 Mb ( 220, 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 61.99751, renormalised to 62.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 33.8 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.63E-04, avg # of iterations = 1.8 total cpu time spent up to now is 11.5 secs total energy = -776.26404432 Ry Harris-Foulkes estimate = -776.48190277 Ry estimated scf accuracy < 0.28277543 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-04, avg # of iterations = 2.7 total cpu time spent up to now is 16.2 secs total energy = -776.24253390 Ry Harris-Foulkes estimate = -776.59718931 Ry estimated scf accuracy < 0.90415053 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-04, avg # of iterations = 2.1 total cpu time spent up to now is 20.2 secs total energy = -776.40678162 Ry Harris-Foulkes estimate = -776.40877089 Ry estimated scf accuracy < 0.00587473 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.48E-06, avg # of iterations = 2.6 total cpu time spent up to now is 24.5 secs total energy = -776.40792142 Ry Harris-Foulkes estimate = -776.40799590 Ry estimated scf accuracy < 0.00017890 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-07, avg # of iterations = 2.4 total cpu time spent up to now is 28.8 secs total energy = -776.40796523 Ry Harris-Foulkes estimate = -776.40796665 Ry estimated scf accuracy < 0.00001274 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-08, avg # of iterations = 2.0 total cpu time spent up to now is 32.4 secs total energy = -776.40796623 Ry Harris-Foulkes estimate = -776.40796640 Ry estimated scf accuracy < 0.00000044 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.15E-10, avg # of iterations = 2.1 total cpu time spent up to now is 36.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3679 PWs) bands (ev): -74.3795 -74.3795 -74.3630 -74.3630 -41.2855 -41.2855 -41.2358 -41.2358 -27.9668 -27.9668 -27.7752 -27.7752 -27.7294 -27.7294 -27.6909 -27.6909 -4.7897 -4.7897 -4.7655 -4.7655 -4.7283 -4.7283 -4.7189 -4.7189 -3.7854 -3.7854 -3.7455 -3.7455 -3.7280 -3.7280 -3.7092 -3.7092 -3.7012 -3.7012 -3.6813 -3.6813 5.7599 5.7599 10.6411 10.6411 10.9820 10.9820 12.4747 12.4747 12.4904 12.4904 12.5423 12.5423 13.8691 13.8691 14.1009 14.1009 14.7433 14.7433 15.3865 15.3865 16.2965 16.2965 16.7831 16.7831 19.0960 19.0960 19.8458 19.8458 20.2352 20.2352 21.7153 21.7153 22.2710 22.2710 24.0356 24.0357 24.2268 24.2273 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 0.1433 ( 3739 PWs) bands (ev): -74.3780 -74.3780 -74.3647 -74.3647 -41.2811 -41.2811 -41.2407 -41.2407 -27.9413 -27.9413 -27.7709 -27.7709 -27.7340 -27.7340 -27.7181 -27.7181 -4.7842 -4.7842 -4.7617 -4.7617 -4.7344 -4.7344 -4.7238 -4.7238 -3.7764 -3.7764 -3.7437 -3.7437 -3.7294 -3.7294 -3.7099 -3.7099 -3.7028 -3.7028 -3.6921 -3.6921 5.9898 5.9898 9.1360 9.1360 12.5339 12.5339 12.6381 12.6381 12.7370 12.7370 12.7475 12.7475 13.9092 13.9092 14.2489 14.2489 14.6324 14.6324 15.0044 15.0044 15.8802 15.8802 16.2926 16.2926 19.0457 19.0457 19.7961 19.7961 20.8851 20.8851 21.3013 21.3013 22.2650 22.2650 23.8524 23.8525 23.8533 23.8533 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 0.2865 ( 3734 PWs) bands (ev): -74.3739 -74.3739 -74.3687 -74.3687 -41.2684 -41.2684 -41.2532 -41.2532 -27.8734 -27.8734 -27.7883 -27.7883 -27.7595 -27.7595 -27.7454 -27.7454 -4.7682 -4.7682 -4.7500 -4.7500 -4.7495 -4.7495 -4.7355 -4.7355 -3.7506 -3.7506 -3.7380 -3.7380 -3.7326 -3.7326 -3.7187 -3.7187 -3.7089 -3.7089 -3.7059 -3.7059 6.6615 6.6615 7.7299 7.7299 13.0841 13.0841 13.2476 13.2476 13.3465 13.3465 13.6459 13.6459 13.6548 13.6548 14.1552 14.1552 14.6952 14.6952 14.7951 14.7951 15.2618 15.2618 15.4502 15.4502 18.3873 18.3873 19.3754 19.3754 21.4008 21.4008 22.1332 22.1332 22.8033 22.8033 23.2306 23.2306 23.2326 23.2326 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 ( 3725 PWs) bands (ev): -74.3796 -74.3796 -74.3630 -74.3630 -41.2859 -41.2859 -41.2361 -41.2361 -27.9670 -27.9670 -27.7762 -27.7762 -27.7303 -27.7303 -27.6913 -27.6913 -4.7853 -4.7853 -4.7609 -4.7609 -4.7317 -4.7317 -4.7218 -4.7218 -3.7799 -3.7799 -3.7423 -3.7423 -3.7256 -3.7256 -3.7072 -3.7072 -3.7007 -3.7007 -3.6881 -3.6881 5.9886 5.9886 10.3226 10.3226 11.2519 11.2519 12.4622 12.4622 12.5626 12.5626 12.8858 12.8858 13.7927 13.7927 14.0257 14.0257 14.6415 14.6415 15.3394 15.3394 16.2643 16.2643 16.7374 16.7374 18.3227 18.3227 19.4784 19.4784 19.7334 19.7334 21.5960 21.5960 22.4521 22.4521 23.2811 23.2811 23.5910 23.5910 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 0.1433 ( 3726 PWs) bands (ev): -74.3780 -74.3780 -74.3646 -74.3646 -41.2810 -41.2810 -41.2409 -41.2409 -27.9414 -27.9414 -27.7719 -27.7719 -27.7347 -27.7347 -27.7184 -27.7184 -4.7808 -4.7808 -4.7563 -4.7563 -4.7385 -4.7385 -4.7238 -4.7238 -3.7725 -3.7725 -3.7395 -3.7395 -3.7272 -3.7272 -3.7092 -3.7092 -3.7026 -3.7026 -3.6933 -3.6933 6.2155 6.2155 9.2253 9.2253 12.0364 12.0364 12.7247 12.7247 12.7403 12.7403 13.3361 13.3361 13.8171 13.8171 14.1431 14.1431 14.5150 14.5150 15.0257 15.0257 15.8370 15.8370 16.2296 16.2296 18.9103 18.9103 19.1780 19.1780 20.1311 20.1311 21.4154 21.4154 22.0490 22.0490 23.2405 23.2405 23.4250 23.4251 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 0.2865 ( 3710 PWs) bands (ev): -74.3739 -74.3739 -74.3687 -74.3687 -41.2684 -41.2684 -41.2532 -41.2532 -27.8736 -27.8736 -27.7885 -27.7885 -27.7604 -27.7604 -27.7462 -27.7462 -4.7686 -4.7686 -4.7533 -4.7533 -4.7443 -4.7443 -4.7320 -4.7320 -3.7538 -3.7538 -3.7358 -3.7358 -3.7309 -3.7309 -3.7201 -3.7201 -3.7033 -3.7033 -3.7000 -3.7000 6.8749 6.8749 7.9105 7.9105 12.7416 12.7416 13.1949 13.1949 13.3424 13.3424 13.4934 13.4934 13.8912 13.8912 13.9948 13.9948 14.6276 14.6276 14.8731 14.8731 15.2411 15.2411 15.4214 15.4214 18.6647 18.6647 19.7057 19.7057 20.4307 20.4307 21.4236 21.4236 21.5387 21.5387 22.5121 22.5121 23.4982 23.4982 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 ( 3750 PWs) bands (ev): -74.3796 -74.3796 -74.3630 -74.3630 -41.2862 -41.2862 -41.2366 -41.2366 -27.9673 -27.9673 -27.7787 -27.7787 -27.7324 -27.7324 -27.6921 -27.6921 -4.7744 -4.7744 -4.7488 -4.7488 -4.7399 -4.7399 -4.7275 -4.7275 -3.7663 -3.7663 -3.7365 -3.7365 -3.7215 -3.7215 -3.7101 -3.7101 -3.6973 -3.6973 -3.6908 -3.6908 6.6531 6.6531 9.7993 9.7993 11.9951 11.9951 12.2686 12.2686 12.6405 12.6405 13.0863 13.0863 13.9431 13.9431 14.0630 14.0630 14.3750 14.3750 15.4156 15.4156 16.1028 16.1028 16.6045 16.6045 16.8764 16.8764 18.3127 18.3127 19.1291 19.1291 20.9816 20.9816 22.0117 22.0117 23.0479 23.0479 23.8089 23.8089 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 0.9999 0.9999 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 0.1433 ( 3738 PWs) bands (ev): -74.3780 -74.3780 -74.3646 -74.3646 -41.2812 -41.2812 -41.2414 -41.2414 -27.9416 -27.9416 -27.7743 -27.7743 -27.7368 -27.7368 -27.7192 -27.7192 -4.7727 -4.7727 -4.7487 -4.7486 -4.7420 -4.7420 -4.7264 -4.7264 -3.7640 -3.7640 -3.7348 -3.7348 -3.7246 -3.7246 -3.7113 -3.7113 -3.6985 -3.6985 -3.6887 -3.6887 6.8686 6.8686 9.3420 9.3420 11.9409 11.9409 12.5209 12.5209 12.7994 12.7994 13.2206 13.2206 14.0129 14.0129 14.1291 14.1291 14.5107 14.5107 15.1757 15.1757 15.7085 15.7085 16.0969 16.0969 17.3794 17.3794 18.8875 18.8875 19.1146 19.1146 20.2046 20.2046 22.4691 22.4691 22.9331 22.9331 23.1737 23.1737 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 0.2865 ( 3722 PWs) bands (ev): -74.3738 -74.3738 -74.3687 -74.3687 -41.2688 -41.2688 -41.2535 -41.2535 -27.8741 -27.8741 -27.7891 -27.7891 -27.7627 -27.7627 -27.7484 -27.7484 -4.7668 -4.7668 -4.7576 -4.7576 -4.7356 -4.7356 -4.7287 -4.7287 -3.7556 -3.7556 -3.7428 -3.7428 -3.7221 -3.7221 -3.7161 -3.7160 -3.6947 -3.6947 -3.6898 -3.6898 7.4812 7.4812 8.3858 8.3858 12.2061 12.2061 12.6631 12.6631 13.2858 13.2858 13.4112 13.4112 13.8942 13.8942 14.1577 14.1577 14.6060 14.6060 14.8880 14.8880 15.2853 15.2853 15.4152 15.4152 18.0922 18.0922 18.8722 18.8722 19.8231 19.8231 20.3164 20.3164 21.3369 21.3369 21.6883 21.6883 23.2240 23.2242 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 ( 3742 PWs) bands (ev): -74.3796 -74.3796 -74.3630 -74.3630 -41.2863 -41.2863 -41.2370 -41.2370 -27.9674 -27.9674 -27.7811 -27.7811 -27.7345 -27.7345 -27.6929 -27.6929 -4.7638 -4.7638 -4.7484 -4.7484 -4.7422 -4.7422 -4.7261 -4.7261 -3.7530 -3.7530 -3.7385 -3.7385 -3.7271 -3.7271 -3.7107 -3.7107 -3.6856 -3.6856 -3.6832 -3.6832 7.6495 7.6495 9.4014 9.4014 11.4421 11.4421 12.5318 12.5318 12.8416 12.8416 12.9165 12.9165 14.2643 14.2643 14.4661 14.4661 14.7664 14.7664 15.5041 15.5041 15.6069 15.6069 16.3163 16.3163 16.6436 16.6436 17.0851 17.0851 17.6593 17.6593 20.2342 20.2342 21.2510 21.2510 23.1842 23.1842 24.0512 24.0513 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 0.0021 0.0021 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 0.1433 ( 3732 PWs) bands (ev): -74.3780 -74.3780 -74.3645 -74.3645 -41.2815 -41.2815 -41.2417 -41.2417 -27.9419 -27.9419 -27.7767 -27.7767 -27.7389 -27.7389 -27.7198 -27.7198 -4.7635 -4.7635 -4.7531 -4.7531 -4.7371 -4.7371 -4.7262 -4.7262 -3.7553 -3.7553 -3.7397 -3.7397 -3.7214 -3.7214 -3.7122 -3.7122 -3.6910 -3.6910 -3.6779 -3.6779 7.8387 7.8387 9.3024 9.3024 11.5542 11.5542 12.3644 12.3644 12.7729 12.7729 12.9986 12.9986 14.2356 14.2356 14.4615 14.4615 14.9381 14.9381 15.1952 15.1952 15.5979 15.5979 15.9130 15.9130 16.4665 16.4665 17.4008 17.4008 18.0885 18.0885 20.1285 20.1285 21.6742 21.6742 22.5767 22.5767 23.2149 23.2149 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 0.2865 ( 3741 PWs) bands (ev): -74.3739 -74.3739 -74.3687 -74.3687 -41.2691 -41.2691 -41.2540 -41.2540 -27.8745 -27.8745 -27.7899 -27.7899 -27.7649 -27.7649 -27.7506 -27.7506 -4.7620 -4.7620 -4.7587 -4.7587 -4.7313 -4.7313 -4.7276 -4.7276 -3.7541 -3.7541 -3.7466 -3.7466 -3.7165 -3.7165 -3.7140 -3.7140 -3.6873 -3.6873 -3.6794 -3.6794 8.3363 8.3363 8.9247 8.9247 11.7164 11.7164 11.9223 11.9223 13.2276 13.2276 13.4150 13.4150 13.9928 13.9928 14.2238 14.2238 14.7284 14.7284 14.8863 14.8863 15.4538 15.4538 15.5300 15.5300 16.6152 16.6152 17.0060 17.0060 19.4153 19.4153 20.8121 20.8121 20.9362 20.9362 22.1186 22.1186 22.9989 22.9989 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 0.4151 0.4151 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 ( 3746 PWs) bands (ev): -74.3796 -74.3796 -74.3630 -74.3630 -41.2864 -41.2864 -41.2372 -41.2372 -27.9675 -27.9675 -27.7821 -27.7821 -27.7353 -27.7353 -27.6932 -27.6932 -4.7601 -4.7601 -4.7503 -4.7503 -4.7449 -4.7449 -4.7215 -4.7215 -3.7462 -3.7462 -3.7400 -3.7400 -3.7365 -3.7365 -3.7045 -3.7045 -3.6839 -3.6839 -3.6769 -3.6769 8.4009 8.4009 9.2004 9.2004 10.6829 10.6829 12.5049 12.5049 12.7857 12.7857 13.0902 13.0902 14.7105 14.7105 15.1064 15.1064 15.3489 15.3489 15.4218 15.4218 15.5230 15.5230 16.1324 16.1324 16.2768 16.2768 16.3433 16.3433 16.7107 16.7107 19.9357 19.9357 21.0810 21.0810 23.2824 23.2824 23.7442 23.7442 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 0.1433 ( 3746 PWs) bands (ev): -74.3780 -74.3780 -74.3645 -74.3645 -41.2816 -41.2816 -41.2419 -41.2419 -27.9421 -27.9421 -27.7777 -27.7777 -27.7398 -27.7398 -27.7201 -27.7201 -4.7601 -4.7601 -4.7543 -4.7543 -4.7392 -4.7392 -4.7228 -4.7228 -3.7527 -3.7527 -3.7414 -3.7414 -3.7251 -3.7251 -3.7078 -3.7078 -3.6882 -3.6882 -3.6728 -3.6728 8.5580 8.5580 9.2049 9.2049 10.8150 10.8150 12.5438 12.5438 12.7979 12.7979 12.9432 12.9432 14.6026 14.6026 14.9018 14.9018 15.0021 15.0021 15.2514 15.2514 15.5301 15.5301 15.7725 15.7725 16.2015 16.2015 16.2784 16.2784 17.6737 17.6737 20.4682 20.4682 21.1285 21.1285 22.3680 22.3680 23.3428 23.3428 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 0.2865 ( 3730 PWs) bands (ev): -74.3738 -74.3738 -74.3687 -74.3687 -41.2692 -41.2692 -41.2540 -41.2540 -27.8747 -27.8747 -27.7902 -27.7902 -27.7657 -27.7657 -27.7515 -27.7515 -4.7593 -4.7593 -4.7576 -4.7576 -4.7319 -4.7319 -4.7264 -4.7264 -3.7530 -3.7530 -3.7464 -3.7464 -3.7162 -3.7162 -3.7126 -3.7126 -3.6839 -3.6839 -3.6748 -3.6748 8.9015 8.9015 9.1483 9.1483 11.1895 11.1895 11.8260 11.8260 13.1920 13.1920 13.3960 13.3960 14.0551 14.0551 14.2198 14.2198 14.9060 14.9060 15.0056 15.0056 15.5874 15.5874 15.6854 15.6854 15.9275 15.9275 16.0247 16.0247 19.0466 19.0466 20.6095 20.6095 21.6015 21.6015 21.9307 21.9307 23.0872 23.0872 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 ( 3761 PWs) bands (ev): -74.3796 -74.3796 -74.3630 -74.3630 -41.2861 -41.2861 -41.2366 -41.2366 -27.9672 -27.9672 -27.7780 -27.7780 -27.7318 -27.7318 -27.6919 -27.6919 -4.7776 -4.7776 -4.7523 -4.7523 -4.7375 -4.7375 -4.7264 -4.7264 -3.7704 -3.7704 -3.7363 -3.7363 -3.7250 -3.7250 -3.7060 -3.7060 -3.6981 -3.6981 -3.6941 -3.6941 6.4367 6.4367 9.9371 9.9371 11.7654 11.7654 12.3665 12.3665 12.6039 12.6039 13.1360 13.1360 13.8792 13.8792 13.9903 13.9903 14.4209 14.4209 15.3918 15.3918 16.1733 16.1733 16.6570 16.6570 17.1364 17.1364 18.5701 18.5701 19.3996 19.3996 21.8909 21.8909 22.1218 22.1218 22.4692 22.4692 23.7125 23.7125 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 0.1433 ( 3734 PWs) bands (ev): -74.3780 -74.3780 -74.3646 -74.3646 -41.2812 -41.2812 -41.2412 -41.2412 -27.9416 -27.9416 -27.7736 -27.7736 -27.7362 -27.7362 -27.7189 -27.7189 -4.7751 -4.7751 -4.7491 -4.7491 -4.7427 -4.7427 -4.7257 -4.7257 -3.7664 -3.7664 -3.7335 -3.7335 -3.7283 -3.7283 -3.7091 -3.7091 -3.6978 -3.6978 -3.6936 -3.6936 6.6563 6.6563 9.3245 9.3245 11.9238 11.9238 12.6317 12.6317 12.7617 12.7617 13.4067 13.4067 13.8406 13.8406 14.1034 14.1034 14.4773 14.4773 15.1470 15.1470 15.7488 15.7488 16.1337 16.1337 17.8021 17.8021 18.8339 18.8339 19.4502 19.4502 21.1649 21.1649 21.3683 21.3683 23.0178 23.0178 23.5420 23.5420 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 0.2865 ( 3716 PWs) bands (ev): -74.3738 -74.3738 -74.3687 -74.3687 -41.2687 -41.2687 -41.2534 -41.2534 -27.8739 -27.8739 -27.7889 -27.7889 -27.7620 -27.7620 -27.7478 -27.7478 -4.7677 -4.7677 -4.7566 -4.7566 -4.7378 -4.7378 -4.7292 -4.7292 -3.7557 -3.7557 -3.7407 -3.7407 -3.7245 -3.7245 -3.7161 -3.7161 -3.6975 -3.6975 -3.6933 -3.6933 7.2858 7.2858 8.2392 8.2392 12.3651 12.3651 12.9073 12.9073 13.2581 13.2581 13.4484 13.4484 13.7426 13.7426 14.1456 14.1456 14.6652 14.6652 14.8781 14.8781 15.2693 15.2693 15.4022 15.4022 18.7965 18.7965 19.0804 19.0804 19.9066 19.9066 20.1455 20.1455 20.7762 20.7762 22.0345 22.0345 23.9997 23.9998 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 ( 3744 PWs) bands (ev): -74.3796 -74.3796 -74.3630 -74.3630 -41.2862 -41.2862 -41.2370 -41.2370 -27.9674 -27.9674 -27.7804 -27.7804 -27.7338 -27.7338 -27.6927 -27.6927 -4.7668 -4.7668 -4.7475 -4.7475 -4.7394 -4.7394 -4.7298 -4.7298 -3.7583 -3.7583 -3.7341 -3.7341 -3.7247 -3.7247 -3.7117 -3.7117 -3.6888 -3.6888 -3.6878 -3.6878 7.2847 7.2847 9.5334 9.5334 11.9147 11.9147 12.4760 12.4760 12.7258 12.7258 12.8674 12.8674 13.9885 13.9885 14.1954 14.1954 14.6867 14.6867 15.5207 15.5207 15.6299 15.6299 16.3383 16.3383 16.6499 16.6499 17.4922 17.4922 18.5048 18.5048 20.9816 20.9816 21.5036 21.5036 22.3987 22.3987 22.8571 22.8571 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 0.1433 ( 3742 PWs) bands (ev): -74.3780 -74.3780 -74.3646 -74.3646 -41.2815 -41.2815 -41.2416 -41.2416 -27.9419 -27.9419 -27.7760 -27.7760 -27.7383 -27.7383 -27.7197 -27.7197 -4.7663 -4.7663 -4.7517 -4.7517 -4.7364 -4.7364 -4.7286 -4.7286 -3.7582 -3.7582 -3.7370 -3.7370 -3.7225 -3.7225 -3.7104 -3.7104 -3.6921 -3.6920 -3.6850 -3.6850 7.4840 7.4840 9.3383 9.3383 12.0522 12.0522 12.2450 12.2450 12.7093 12.7093 13.1099 13.1099 13.7797 13.7797 14.3410 14.3410 14.9096 14.9096 15.2309 15.2309 15.6273 15.6273 15.9723 15.9723 16.6682 16.6682 18.0539 18.0539 18.4222 18.4222 20.2743 20.2743 21.0765 21.0765 22.5793 22.5793 23.8842 23.8842 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 0.2865 ( 3733 PWs) bands (ev): -74.3738 -74.3738 -74.3687 -74.3687 -41.2690 -41.2690 -41.2538 -41.2538 -27.8744 -27.8744 -27.7896 -27.7896 -27.7643 -27.7643 -27.7500 -27.7500 -4.7636 -4.7636 -4.7584 -4.7584 -4.7315 -4.7315 -4.7285 -4.7285 -3.7556 -3.7556 -3.7441 -3.7441 -3.7174 -3.7174 -3.7118 -3.7118 -3.6908 -3.6908 -3.6852 -3.6852 8.0290 8.0290 8.7520 8.7520 12.0335 12.0335 12.2086 12.2086 13.1521 13.1521 13.4177 13.4177 13.6696 13.6696 14.2636 14.2636 14.7509 14.7509 14.8490 14.8490 15.4212 15.4212 15.4933 15.4933 17.2005 17.2005 17.8936 17.8936 18.9107 18.9107 19.8917 19.8917 20.9480 20.9480 22.7381 22.7381 23.8868 23.8868 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 ( 3739 PWs) bands (ev): -74.3796 -74.3796 -74.3629 -74.3629 -41.2863 -41.2863 -41.2372 -41.2372 -27.9675 -27.9675 -27.7821 -27.7821 -27.7353 -27.7353 -27.6933 -27.6933 -4.7608 -4.7608 -4.7517 -4.7517 -4.7399 -4.7399 -4.7242 -4.7242 -3.7515 -3.7515 -3.7391 -3.7391 -3.7291 -3.7291 -3.7041 -3.7041 -3.6840 -3.6840 -3.6798 -3.6798 8.3147 8.3147 9.2678 9.2678 10.9371 10.9371 12.3917 12.3917 12.6982 12.6982 13.2064 13.2064 14.3907 14.3907 14.4908 14.4908 15.0502 15.0502 15.4341 15.4341 15.8751 15.8751 16.2397 16.2397 16.3990 16.3990 16.7831 16.7831 17.0626 17.0626 20.2985 20.2985 20.9175 20.9175 22.3349 22.3349 22.5591 22.5591 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 0.0110 0.0110 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1433 ( 3745 PWs) bands (ev): -74.3780 -74.3780 -74.3645 -74.3645 -41.2816 -41.2816 -41.2419 -41.2419 -27.9421 -27.9421 -27.7777 -27.7777 -27.7398 -27.7398 -27.7202 -27.7202 -4.7605 -4.7605 -4.7540 -4.7540 -4.7367 -4.7367 -4.7250 -4.7250 -3.7544 -3.7544 -3.7396 -3.7396 -3.7226 -3.7226 -3.7061 -3.7061 -3.6888 -3.6888 -3.6766 -3.6766 8.4696 8.4696 9.2532 9.2532 11.0872 11.0872 12.3950 12.3950 12.7761 12.7761 13.0425 13.0425 14.1859 14.1859 14.5176 14.5176 15.0327 15.0327 15.1995 15.1995 15.6439 15.6439 15.9246 15.9246 16.3509 16.3509 16.8401 16.8401 17.4871 17.4871 20.5441 20.5441 20.8852 20.8852 21.5724 21.5724 24.1761 24.1761 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 0.2865 ( 3750 PWs) bands (ev): -74.3738 -74.3738 -74.3687 -74.3687 -41.2693 -41.2693 -41.2541 -41.2541 -27.8747 -27.8747 -27.7901 -27.7901 -27.7659 -27.7659 -27.7515 -27.7515 -4.7595 -4.7595 -4.7571 -4.7571 -4.7318 -4.7318 -4.7271 -4.7271 -3.7552 -3.7552 -3.7427 -3.7427 -3.7161 -3.7161 -3.7088 -3.7088 -3.6867 -3.6867 -3.6790 -3.6790 8.8256 8.8256 9.1386 9.1386 11.4555 11.4555 11.9564 11.9564 13.0930 13.0930 13.2977 13.2977 13.8408 13.8408 14.2113 14.2113 14.7728 14.7728 14.9264 14.9264 15.4558 15.4558 15.6891 15.6891 16.2637 16.2637 16.4881 16.4881 18.4688 18.4688 19.5707 19.5707 21.9237 21.9237 22.9572 22.9572 23.7416 23.7416 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 ( 3739 PWs) bands (ev): -74.3796 -74.3796 -74.3629 -74.3629 -41.2863 -41.2863 -41.2372 -41.2372 -27.9675 -27.9675 -27.7821 -27.7821 -27.7353 -27.7353 -27.6933 -27.6933 -4.7619 -4.7619 -4.7515 -4.7515 -4.7344 -4.7344 -4.7289 -4.7289 -3.7546 -3.7546 -3.7377 -3.7377 -3.7242 -3.7242 -3.7034 -3.7034 -3.6858 -3.6858 -3.6819 -3.6819 8.2430 8.2430 9.3238 9.3238 11.2598 11.2598 12.3136 12.3136 12.5150 12.5150 13.4943 13.4943 13.7841 13.7841 14.1720 14.1720 14.9361 14.9361 15.6071 15.6071 15.9084 15.9084 16.2900 16.2900 16.4471 16.4471 16.8592 16.8592 17.9187 17.9187 20.4006 20.4006 20.8951 20.8951 21.3549 21.3549 21.9175 21.9175 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 0.1433 ( 3745 PWs) bands (ev): -74.3780 -74.3780 -74.3645 -74.3645 -41.2816 -41.2816 -41.2418 -41.2418 -27.9421 -27.9421 -27.7777 -27.7777 -27.7398 -27.7398 -27.7202 -27.7202 -4.7611 -4.7611 -4.7533 -4.7533 -4.7332 -4.7332 -4.7286 -4.7286 -3.7559 -3.7559 -3.7380 -3.7380 -3.7201 -3.7201 -3.7045 -3.7045 -3.6861 -3.6861 -3.6836 -3.6836 8.3965 8.3965 9.2897 9.2897 11.4476 11.4476 12.3438 12.3438 12.5098 12.5098 13.3525 13.3525 13.6201 13.6201 14.3229 14.3229 14.9722 14.9722 15.2943 15.2943 15.7037 15.7037 15.9549 15.9549 16.4221 16.4221 17.3111 17.3111 17.6993 17.6993 19.5309 19.5309 20.8434 20.8434 22.2421 22.2421 23.5394 23.5394 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 0.2865 ( 3754 PWs) bands (ev): -74.3738 -74.3738 -74.3687 -74.3687 -41.2693 -41.2693 -41.2541 -41.2541 -27.8747 -27.8747 -27.7901 -27.7901 -27.7659 -27.7659 -27.7515 -27.7515 -4.7595 -4.7595 -4.7564 -4.7564 -4.7315 -4.7315 -4.7279 -4.7279 -3.7562 -3.7562 -3.7403 -3.7403 -3.7137 -3.7137 -3.7053 -3.7053 -3.6883 -3.6883 -3.6856 -3.6856 8.7617 8.7617 9.1231 9.1231 11.8188 11.8188 12.1119 12.1119 12.8226 12.8226 13.2349 13.2349 13.6248 13.6248 14.2151 14.2151 14.6681 14.6681 14.8841 14.8841 15.4223 15.4223 15.6750 15.6750 16.5684 16.5684 17.0669 17.0669 17.9673 17.9673 18.7004 18.7004 22.0222 22.0222 23.7024 23.7024 24.7930 24.7931 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 0.0080 0.0080 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 ( 3757 PWs) bands (ev): -74.3796 -74.3796 -74.3630 -74.3630 -41.2865 -41.2865 -41.2373 -41.2373 -27.9676 -27.9676 -27.7828 -27.7828 -27.7360 -27.7360 -27.6935 -27.6935 -4.7627 -4.7627 -4.7508 -4.7508 -4.7344 -4.7344 -4.7268 -4.7268 -3.7552 -3.7552 -3.7384 -3.7384 -3.7252 -3.7252 -3.6957 -3.6957 -3.6853 -3.6853 -3.6813 -3.6813 8.9991 8.9991 9.2255 9.2255 10.6099 10.6099 12.1658 12.1658 12.3727 12.3727 13.5567 13.5567 13.9074 13.9074 14.2321 14.2321 15.1049 15.1049 15.9461 15.9461 16.0576 16.0576 16.1785 16.1785 16.2700 16.2700 16.7189 16.7189 17.7835 17.7835 19.5983 19.5983 20.5354 20.5354 21.0881 21.0881 21.7899 21.7899 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 0.1433 ( 3743 PWs) bands (ev): -74.3780 -74.3780 -74.3645 -74.3645 -41.2817 -41.2817 -41.2419 -41.2419 -27.9421 -27.9421 -27.7783 -27.7783 -27.7404 -27.7404 -27.7204 -27.7204 -4.7611 -4.7611 -4.7513 -4.7513 -4.7341 -4.7341 -4.7267 -4.7267 -3.7566 -3.7566 -3.7364 -3.7364 -3.7208 -3.7208 -3.6976 -3.6976 -3.6878 -3.6878 -3.6817 -3.6817 9.0627 9.0627 9.2503 9.2503 10.8934 10.8934 12.2033 12.2033 12.4176 12.4176 13.5003 13.5003 13.9207 13.9207 14.2478 14.2478 15.0202 15.0202 15.1287 15.1287 15.6389 15.6389 16.0422 16.0422 16.4889 16.4889 16.9517 16.9517 17.4810 17.4810 19.0407 19.0407 21.3139 21.3139 21.6531 21.6531 23.1190 23.1190 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 0.9745 0.9745 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 0.2865 ( 3749 PWs) bands (ev): -74.3738 -74.3738 -74.3687 -74.3687 -41.2694 -41.2694 -41.2541 -41.2541 -27.8748 -27.8748 -27.7902 -27.7902 -27.7667 -27.7667 -27.7521 -27.7521 -4.7585 -4.7585 -4.7525 -4.7525 -4.7341 -4.7341 -4.7267 -4.7267 -3.7561 -3.7561 -3.7376 -3.7376 -3.7126 -3.7126 -3.6999 -3.6999 -3.6905 -3.6905 -3.6856 -3.6856 9.1600 9.1600 9.2913 9.2913 11.6564 11.6564 12.1911 12.1911 12.5778 12.5778 13.2571 13.2571 13.7670 13.7670 13.9700 13.9700 14.5726 14.5726 14.8578 14.8578 15.2252 15.2252 15.5822 15.5822 16.6526 16.6526 17.0009 17.0009 17.5225 17.5225 18.2212 18.2212 23.1155 23.1155 23.3204 23.3204 24.9671 24.9672 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 0.5071 0.5071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 17.0013 ev ! total energy = -776.40796633 Ry Harris-Foulkes estimate = -776.40796633 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -217.30708079 Ry hartree contribution = 150.52905570 Ry xc contribution = -173.05167150 Ry ewald contribution = -536.57814930 Ry smearing contrib. (-TS) = -0.00012044 Ry convergence has been achieved in 7 iterations Writing output data file SnIr.save init_run : 1.33s CPU 1.39s WALL ( 1 calls) electrons : 32.72s CPU 33.26s WALL ( 1 calls) Called by init_run: wfcinit : 1.12s CPU 1.13s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 27.44s CPU 27.91s WALL ( 8 calls) sum_band : 4.76s CPU 4.80s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.02s WALL ( 8 calls) newd : 0.53s CPU 0.54s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 510 calls) cegterg : 26.39s CPU 26.72s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.04s CPU 1.06s WALL ( 240 calls) addusdens : 0.30s CPU 0.31s WALL ( 8 calls) Called by *egterg: h_psi : 17.01s CPU 17.25s WALL ( 860 calls) s_psi : 1.28s CPU 1.34s WALL ( 860 calls) g_psi : 0.03s CPU 0.04s WALL ( 590 calls) cdiaghg : 6.47s CPU 6.48s WALL ( 800 calls) cegterg:over : 0.93s CPU 0.91s WALL ( 590 calls) cegterg:upda : 0.67s CPU 0.63s WALL ( 590 calls) cegterg:last : 0.28s CPU 0.29s WALL ( 240 calls) cdiaghg:chol : 0.44s CPU 0.38s WALL ( 800 calls) cdiaghg:inve : 0.22s CPU 0.23s WALL ( 800 calls) cdiaghg:para : 0.42s CPU 0.42s WALL ( 1600 calls) Called by h_psi: h_psi:vloc : 14.39s CPU 14.67s WALL ( 860 calls) h_psi:vnl : 2.56s CPU 2.53s WALL ( 860 calls) add_vuspsi : 1.41s CPU 1.35s WALL ( 860 calls) General routines calbec : 1.52s CPU 1.56s WALL ( 1100 calls) fft : 0.03s CPU 0.05s WALL ( 242 calls) ffts : 0.01s CPU 0.01s WALL ( 64 calls) fftw : 16.16s CPU 16.48s WALL ( 217212 calls) interpolate : 0.01s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 6.01s CPU 6.10s WALL ( 217518 calls) PWSCF : 37.62s CPU 39.48s WALL This run was terminated on: 20: 1:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=