Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:39:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 24 18 5 1006 672 107 Max 25 19 6 1011 705 116 Sum 877 673 199 36325 24859 4007 bravais-lattice index = 14 lattice parameter (alat) = 7.3510 a.u. unit-cell volume = 590.7487 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 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)= 7.351034 celldm(2)= 1.000000 celldm(3)= 1.717224 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 1.717224 ) 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 0.582335 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Cu 11.00 63.54600 Cu( 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 ) ( -0.8586118 ) 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 ) ( 0.8586118 ) 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 ) ( -0.8586118 ) 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 ) ( -0.8586118 ) 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 ) ( 0.8586118 ) 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 ) ( 0.8586118 ) 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 ) ( 0.8586118 ) 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 ) ( -0.8586118 ) 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 ) ( 0.8586118 ) 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 ) ( 0.8586118 ) 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 ) ( -0.8586118 ) 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 ) ( -0.8586118 ) 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 = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1455838), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2911677), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1455838), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.2911677), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1455838), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.2911677), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1455838), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.2911677), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1455838), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2911677), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1455838), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2911677), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1455838), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.2911677), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1455838), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.2911677), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1455838), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2911677), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1455838), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2911677), wk = 0.0234375 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0468750 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0468750 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0937500 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0937500 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 Dense grid: 36325 G-vectors FFT dimensions: ( 40, 40, 64) Smooth grid: 24859 G-vectors FFT dimensions: ( 32, 32, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 188, 68) NL pseudopotentials 0.29 Mb ( 94, 204) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1009) G-vector shells 0.00 Mb ( 458) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.78 Mb ( 188, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.42 Mb ( 204, 2, 68) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 55.99901, renormalised to 56.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 28.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.72E-04, avg # of iterations = 4.0 total cpu time spent up to now is 11.2 secs total energy = -532.63349058 Ry Harris-Foulkes estimate = -532.71247124 Ry estimated scf accuracy < 0.11610472 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 3.3 total cpu time spent up to now is 15.6 secs total energy = -532.62322144 Ry Harris-Foulkes estimate = -532.75176976 Ry estimated scf accuracy < 0.30824683 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 2.4 total cpu time spent up to now is 19.2 secs total energy = -532.68263307 Ry Harris-Foulkes estimate = -532.68731729 Ry estimated scf accuracy < 0.01162652 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 2.1 total cpu time spent up to now is 22.7 secs total energy = -532.68469467 Ry Harris-Foulkes estimate = -532.68562203 Ry estimated scf accuracy < 0.00173681 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-06, avg # of iterations = 2.5 total cpu time spent up to now is 26.4 secs total energy = -532.68486065 Ry Harris-Foulkes estimate = -532.68589728 Ry estimated scf accuracy < 0.00339190 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-06, avg # of iterations = 2.0 total cpu time spent up to now is 29.7 secs total energy = -532.68533308 Ry Harris-Foulkes estimate = -532.68533284 Ry estimated scf accuracy < 0.00000244 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-09, avg # of iterations = 4.0 total cpu time spent up to now is 35.0 secs total energy = -532.68533761 Ry Harris-Foulkes estimate = -532.68533783 Ry estimated scf accuracy < 0.00000080 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-09, avg # of iterations = 1.9 total cpu time spent up to now is 37.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3093 PWs) bands (ev): -5.3130 -5.3130 -4.8320 -4.8320 3.2992 3.2992 3.3278 3.3278 3.4045 3.4045 3.4362 3.4362 4.2993 4.2993 6.1355 6.1355 6.2299 6.2299 6.2546 6.2546 6.4003 6.4003 6.4277 6.4277 6.4554 6.4554 6.5161 6.5161 6.5405 6.5405 6.6604 6.6604 7.0792 7.0792 7.4765 7.4765 7.5695 7.5695 7.5757 7.5757 7.5900 7.5900 7.6611 7.6611 7.6636 7.6636 7.8578 7.8578 9.6225 9.6225 10.5009 10.5009 10.8276 10.8276 10.9371 10.9371 10.9680 10.9680 11.0730 11.0730 13.3568 13.3568 13.4625 13.4625 13.8712 13.8712 13.9903 13.9903 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 0.8784 0.8784 0.0023 0.0023 0.0002 0.0002 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 0.1456 ( 3075 PWs) bands (ev): -5.2480 -5.2480 -4.9085 -4.9085 3.3139 3.3139 3.3428 3.3428 3.3883 3.3883 3.4195 3.4195 4.5409 4.5409 5.8511 5.8511 6.2318 6.2318 6.2487 6.2487 6.4091 6.4091 6.4261 6.4261 6.4658 6.4658 6.5279 6.5279 6.5426 6.5426 6.6442 6.6442 7.0977 7.0977 7.3044 7.3044 7.5057 7.5057 7.5624 7.5624 7.5979 7.5979 7.6502 7.6502 7.7471 7.7471 7.8462 7.8462 9.9944 9.9944 10.5131 10.5131 10.8487 10.8487 10.9274 10.9274 10.9884 10.9884 11.0641 11.0641 13.3962 13.3962 13.5030 13.5030 13.7586 13.7586 13.8743 13.8743 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 0.6061 0.6061 0.0047 0.0047 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2912 ( 3112 PWs) bands (ev): -5.0840 -5.0840 -5.0840 -5.0840 3.3503 3.3503 3.3503 3.3503 3.3804 3.3804 3.3804 3.3804 5.1631 5.1631 5.1631 5.1631 6.2381 6.2381 6.2381 6.2381 6.4204 6.4204 6.4204 6.4204 6.4963 6.4963 6.4963 6.4963 6.5981 6.5981 6.5981 6.5981 7.1507 7.1507 7.1507 7.1507 7.5316 7.5316 7.5316 7.5316 7.6211 7.6211 7.6211 7.6211 7.8063 7.8063 7.8063 7.8063 10.4275 10.4275 10.4275 10.4275 10.8936 10.8936 10.8936 10.8936 11.0319 11.0319 11.0319 11.0319 13.5417 13.5417 13.5417 13.5417 13.6518 13.6518 13.6518 13.6518 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 0.0537 0.0537 0.0537 0.0537 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 ( 3089 PWs) bands (ev): -5.1922 -5.1922 -4.7312 -4.7312 3.0204 3.0204 3.1248 3.1248 3.3991 3.3991 3.5215 3.5215 4.3505 4.3505 6.1929 6.1929 6.2112 6.2112 6.2470 6.2470 6.3275 6.3275 6.3967 6.3967 6.4086 6.4086 6.4444 6.4444 6.5563 6.5563 6.6488 6.6488 7.0035 7.0035 7.2042 7.2042 7.5809 7.5809 7.6391 7.6391 7.6566 7.6566 7.7773 7.7773 7.8425 7.8425 8.2664 8.2664 9.4564 9.4564 9.7007 9.7007 10.0703 10.0703 10.3552 10.3552 10.8114 10.8114 11.2416 11.2416 13.7689 13.7689 14.3237 14.3237 14.3696 14.3696 14.6290 14.6290 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 0.9597 0.9597 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 0.1456 ( 3084 PWs) bands (ev): -5.1296 -5.1296 -4.8041 -4.8041 3.0276 3.0276 3.1043 3.1043 3.4159 3.4159 3.5024 3.5024 4.5858 4.5858 5.8429 5.8429 6.2128 6.2128 6.2327 6.2327 6.3572 6.3572 6.3983 6.3983 6.4490 6.4490 6.4623 6.4623 6.5425 6.5425 6.6246 6.6246 7.0577 7.0577 7.2025 7.2025 7.5863 7.5863 7.6373 7.6373 7.6786 7.6786 7.7787 7.7787 7.8503 7.8503 8.1261 8.1261 9.5787 9.5787 9.7573 9.7573 10.1138 10.1138 10.3138 10.3138 10.9353 10.9353 11.2640 11.2640 13.7860 13.7860 13.9622 13.9622 14.4025 14.4025 14.7896 14.7896 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 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2912 ( 3090 PWs) bands (ev): -4.9720 -4.9720 -4.9720 -4.9720 3.0601 3.0601 3.0601 3.0601 3.4582 3.4582 3.4582 3.4582 5.1739 5.1739 5.1739 5.1739 6.2197 6.2197 6.2197 6.2197 6.3848 6.3848 6.3848 6.3848 6.4752 6.4752 6.4752 6.4752 6.5663 6.5663 6.5663 6.5663 7.1542 7.1542 7.1542 7.1542 7.6090 7.6090 7.6090 7.6090 7.7376 7.7376 7.7376 7.7376 7.9452 7.9452 7.9452 7.9452 9.7241 9.7241 9.7241 9.7241 10.2135 10.2135 10.2135 10.2135 11.1958 11.1958 11.1958 11.1958 13.7569 13.7569 13.7569 13.7569 14.5644 14.5644 14.5644 14.5644 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 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 ( 3110 PWs) bands (ev): -4.8722 -4.8722 -4.4793 -4.4793 2.4247 2.4247 2.5734 2.5734 3.6279 3.6279 3.7866 3.7866 4.4754 4.4754 5.9403 5.9403 5.9810 5.9810 6.0574 6.0574 6.2068 6.2068 6.3397 6.3397 6.3902 6.3902 6.4288 6.4288 6.5045 6.5045 6.7150 6.7150 7.0111 7.0111 7.4048 7.4048 7.5840 7.5840 7.6913 7.6913 7.7582 7.7582 7.8092 7.8092 8.0871 8.0871 8.4309 8.4309 8.6761 8.6761 8.8252 8.8252 8.8940 8.8940 9.1452 9.1452 11.2888 11.2888 11.8626 11.8626 13.4670 13.4670 14.7485 14.7485 15.0548 15.0548 15.2019 15.2019 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 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 0.1456 ( 3111 PWs) bands (ev): -4.8178 -4.8178 -4.5403 -4.5403 2.4301 2.4301 2.5372 2.5372 3.6497 3.6497 3.7618 3.7618 4.6771 4.6771 5.6668 5.6668 5.9949 5.9949 6.0448 6.0448 6.2302 6.2302 6.3256 6.3256 6.4309 6.4309 6.4510 6.4510 6.5192 6.5192 6.6797 6.6797 7.0830 7.0830 7.3763 7.3763 7.6186 7.6186 7.6986 7.6986 7.7405 7.7405 7.7801 7.7801 8.1981 8.1981 8.4642 8.4642 8.5623 8.5623 8.8260 8.8260 8.9309 8.9309 9.1058 9.1058 11.3842 11.3842 11.8641 11.8641 13.5438 13.5438 14.1576 14.1576 14.9075 14.9075 15.5388 15.5388 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 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 0.2887-0.2912 ( 3104 PWs) bands (ev): -4.6823 -4.6823 -4.6823 -4.6823 2.4693 2.4693 2.4693 2.4693 3.7042 3.7042 3.7042 3.7042 5.1523 5.1523 5.1523 5.1523 6.0182 6.0182 6.0182 6.0182 6.2835 6.2835 6.2835 6.2835 6.4453 6.4453 6.4453 6.4453 6.6029 6.6029 6.6029 6.6029 7.2496 7.2496 7.2496 7.2496 7.6762 7.6762 7.6762 7.6762 7.7396 7.7396 7.7396 7.7396 8.4108 8.4108 8.4108 8.4108 8.6268 8.6268 8.6268 8.6268 9.0133 9.0133 9.0133 9.0133 11.6892 11.6892 11.6892 11.6892 13.6431 13.6431 13.6431 13.6431 15.2658 15.2658 15.2658 15.2658 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 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 ( 3106 PWs) bands (ev): -4.4896 -4.4896 -4.2264 -4.2264 1.9121 1.9121 2.1699 2.1699 3.9018 3.9018 4.0970 4.0970 4.6160 4.6160 5.4464 5.4464 5.5265 5.5265 5.5389 5.5389 6.0803 6.0803 6.3840 6.3840 6.4178 6.4178 6.5700 6.5700 6.6209 6.6209 6.9409 6.9409 7.2069 7.2069 7.4222 7.4222 7.5674 7.5674 7.7633 7.7633 7.8051 7.8051 7.8337 7.8337 7.8906 7.8906 7.9366 7.9366 8.0154 8.0154 8.0723 8.0723 8.4423 8.4423 8.9990 8.9990 11.6289 11.6289 12.3830 12.3830 12.4582 12.4582 14.8618 14.8618 15.7329 15.7329 16.3073 16.3073 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 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 0.1456 ( 3126 PWs) bands (ev): -4.4515 -4.4515 -4.2653 -4.2653 1.9264 1.9264 2.1084 2.1084 3.9283 3.9283 4.0661 4.0661 4.7599 4.7599 5.3467 5.3467 5.5066 5.5066 5.5360 5.5360 6.1139 6.1139 6.3024 6.3024 6.4803 6.4803 6.5611 6.5611 6.6820 6.6820 6.8988 6.8988 7.2372 7.2372 7.4426 7.4426 7.5541 7.5541 7.7187 7.7187 7.7882 7.7882 7.8142 7.8142 7.9054 7.9054 7.9370 7.9370 7.9940 7.9940 8.0454 8.0454 8.6107 8.6107 9.0535 9.0535 11.6505 11.6505 11.9869 11.9869 13.1431 13.1431 13.8338 13.8338 16.0040 16.0040 16.3197 16.3197 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 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 0.4330-0.2912 ( 3108 PWs) bands (ev): -4.3588 -4.3588 -4.3588 -4.3588 1.9946 1.9946 1.9946 1.9946 3.9951 3.9951 3.9951 3.9951 5.0704 5.0704 5.0704 5.0704 5.5160 5.5160 5.5160 5.5160 6.1992 6.1992 6.1992 6.1992 6.5329 6.5329 6.5329 6.5329 6.8007 6.8007 6.8007 6.8007 7.3552 7.3552 7.3552 7.3552 7.6006 7.6006 7.6006 7.6006 7.7958 7.7958 7.7958 7.7958 7.9284 7.9284 7.9284 7.9284 8.0026 8.0026 8.0026 8.0026 8.9349 8.9349 8.9349 8.9349 11.8629 11.8629 11.8629 11.8629 13.2336 13.2336 13.2336 13.2336 16.1941 16.1941 16.1941 16.1941 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 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 = 0.0000-0.5774 0.0000 ( 3114 PWs) bands (ev): -4.2889 -4.2889 -4.1408 -4.1408 1.7132 1.7132 2.0361 2.0361 4.0334 4.0334 4.2436 4.2436 4.6933 4.6933 5.1882 5.1882 5.2012 5.2012 5.3509 5.3509 6.0328 6.0328 6.3824 6.3824 6.4879 6.4879 6.7329 6.7329 6.8042 6.8042 7.1005 7.1005 7.2485 7.2485 7.3555 7.3555 7.4564 7.4564 7.4624 7.4624 7.6645 7.6645 7.7101 7.7101 7.8008 7.8008 7.8474 7.8474 7.8737 7.8737 7.8826 7.8826 8.6914 8.6914 8.8690 8.8690 11.7068 11.7068 11.9516 11.9516 12.6595 12.6595 14.8841 14.8841 16.2543 16.2543 16.9780 16.9780 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 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 = 0.0000-0.5774 0.1456 ( 3112 PWs) bands (ev): -4.2661 -4.2661 -4.1612 -4.1612 1.7332 1.7332 1.9604 1.9604 4.0619 4.0619 4.2102 4.2102 4.7922 4.7922 5.1515 5.1515 5.2100 5.2100 5.3231 5.3231 6.0695 6.0695 6.2880 6.2880 6.5782 6.5782 6.7684 6.7684 6.8037 6.8037 7.0600 7.0600 7.2887 7.2887 7.3749 7.3749 7.4499 7.4499 7.4635 7.4635 7.6067 7.6067 7.6457 7.6457 7.7925 7.7925 7.8099 7.8099 7.8688 7.8688 7.8809 7.8809 8.8592 8.8592 9.0206 9.0206 11.6600 11.6600 11.8362 11.8362 13.1289 13.1289 13.8139 13.8139 15.9802 15.9802 16.8672 16.8672 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 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 = 0.0000-0.5774-0.2912 ( 3104 PWs) bands (ev): -4.2123 -4.2123 -4.2123 -4.2123 1.8196 1.8196 1.8196 1.8196 4.1337 4.1337 4.1337 4.1337 4.9963 4.9963 4.9963 4.9963 5.2635 5.2635 5.2635 5.2635 6.1649 6.1649 6.1649 6.1649 6.6906 6.6906 6.6906 6.6906 6.9479 6.9479 6.9479 6.9479 7.3687 7.3687 7.3687 7.3687 7.4470 7.4470 7.4470 7.4470 7.5481 7.5481 7.5481 7.5481 7.7905 7.7905 7.7905 7.7905 7.8757 7.8757 7.8757 7.8757 9.0964 9.0964 9.0964 9.0964 11.8500 11.8500 11.8500 11.8500 13.0544 13.0544 13.0544 13.0544 16.4382 16.4382 16.4382 16.4382 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 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 0.2165-0.0000 ( 3110 PWs) bands (ev): -4.9715 -4.9715 -4.5546 -4.5546 2.6447 2.6447 2.6824 2.6824 3.5721 3.5721 3.6922 3.6922 4.4373 4.4373 5.9992 5.9992 6.1209 6.1209 6.1616 6.1616 6.2814 6.2814 6.3015 6.3015 6.3760 6.3760 6.3984 6.3984 6.5579 6.5579 6.6357 6.6357 6.9199 6.9199 7.3663 7.3663 7.6063 7.6063 7.6746 7.6746 7.7331 7.7331 7.8188 7.8188 7.9936 7.9936 8.7008 8.7008 8.7558 8.7558 8.8030 8.8030 9.1637 9.1637 9.3521 9.3521 11.4309 11.4309 11.9610 11.9610 13.8662 13.8662 14.0215 14.0215 14.7387 14.7387 15.3061 15.3061 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 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 0.1456 ( 3111 PWs) bands (ev): -4.9142 -4.9142 -4.6197 -4.6197 2.6362 2.6362 2.6684 2.6684 3.5859 3.5859 3.6712 3.6712 4.6510 4.6510 5.7202 5.7202 6.1262 6.1262 6.1530 6.1530 6.2813 6.2813 6.2926 6.2926 6.4109 6.4109 6.4280 6.4280 6.5353 6.5353 6.6061 6.6061 7.0274 7.0274 7.3381 7.3381 7.6351 7.6351 7.6849 7.6849 7.7215 7.7215 7.7909 7.7909 8.0854 8.0854 8.5366 8.5366 8.7951 8.7951 8.8779 8.8779 9.1946 9.1946 9.2903 9.2903 11.5854 11.5854 11.9846 11.9846 13.6012 13.6012 14.0586 14.0586 14.6687 14.6687 15.0568 15.0568 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 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 0.2165-0.2912 ( 3104 PWs) bands (ev): -4.7709 -4.7709 -4.7709 -4.7709 2.6420 2.6420 2.6424 2.6424 3.6245 3.6245 3.6255 3.6255 5.1611 5.1611 5.1624 5.1624 6.1356 6.1356 6.1380 6.1380 6.2855 6.2855 6.2866 6.2866 6.4535 6.4535 6.4542 6.4542 6.5337 6.5337 6.5469 6.5469 7.2052 7.2052 7.2223 7.2223 7.6648 7.6648 7.6887 7.6887 7.7291 7.7291 7.7456 7.7456 8.3064 8.3064 8.3092 8.3092 8.8771 8.8771 8.8930 8.8930 9.1913 9.1913 9.2024 9.2024 11.8892 11.8892 11.8955 11.8955 13.5991 13.5991 13.6146 13.6146 14.8748 14.8748 14.8877 14.8877 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 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 ( 3104 PWs) bands (ev): -4.6171 -4.6171 -4.3010 -4.3010 2.1762 2.1762 2.3123 2.3123 3.7877 3.7877 3.9606 3.9606 4.5654 4.5654 5.5672 5.5672 5.7037 5.7037 5.7946 5.7946 6.1566 6.1566 6.2225 6.2225 6.3152 6.3152 6.4968 6.4968 6.5896 6.5896 6.7482 6.7482 7.0538 7.0538 7.4772 7.4772 7.5531 7.5531 7.7584 7.7584 7.7795 7.7795 7.8226 7.8226 7.8889 7.8889 7.9262 7.9262 8.2795 8.2795 8.3681 8.3681 8.4877 8.4877 8.9811 8.9811 12.2973 12.2973 12.8346 12.8346 12.8576 12.8576 14.7513 14.7513 14.8292 14.8292 15.4532 15.4532 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 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 0.1456 ( 3115 PWs) bands (ev): -4.5723 -4.5723 -4.3487 -4.3487 2.1788 2.1788 2.2736 2.2736 3.8045 3.8045 3.9268 3.9268 4.7324 4.7324 5.4229 5.4229 5.7288 5.7288 5.7850 5.7850 6.1570 6.1570 6.1905 6.1905 6.3565 6.3565 6.4820 6.4820 6.5996 6.5996 6.7137 6.7137 7.1252 7.1252 7.4585 7.4585 7.5800 7.5800 7.7305 7.7305 7.7774 7.7774 7.8085 7.8085 7.8725 7.8725 7.9102 7.9102 8.3251 8.3251 8.4279 8.4279 8.4943 8.4943 9.0116 9.0116 12.2590 12.2590 12.6295 12.6295 13.2804 13.2804 14.0225 14.0225 14.9689 14.9689 15.7077 15.7077 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 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 0.3608-0.2912 ( 3114 PWs) bands (ev): -4.4620 -4.4620 -4.4620 -4.4620 2.2090 2.2090 2.2092 2.2092 3.8573 3.8573 3.8581 3.8581 5.0905 5.0905 5.0935 5.0935 5.7568 5.7568 5.7610 5.7610 6.1633 6.1633 6.1649 6.1649 6.4234 6.4234 6.4264 6.4264 6.6441 6.6441 6.6552 6.6552 7.2989 7.2989 7.3239 7.3239 7.6422 7.6422 7.6582 7.6582 7.7834 7.7834 7.7897 7.7897 7.8791 7.8791 7.8863 7.8863 8.3548 8.3548 8.3647 8.3647 8.8356 8.8356 8.8390 8.8390 12.4269 12.4269 12.4417 12.4417 13.5139 13.5139 13.5286 13.5286 15.3057 15.3057 15.3090 15.3090 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 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 ( 3127 PWs) bands (ev): -4.3090 -4.3090 -4.1404 -4.1404 1.8975 1.8975 2.1921 2.1921 3.8400 3.8400 4.0823 4.0823 4.6854 4.6854 5.2588 5.2588 5.3359 5.3359 5.3760 5.3760 6.1594 6.1594 6.2060 6.2060 6.3476 6.3476 6.4772 6.4772 6.7245 6.7245 6.9742 6.9742 7.1205 7.1205 7.1802 7.1802 7.2229 7.2229 7.4581 7.4581 7.6411 7.6411 7.8089 7.8089 7.8759 7.8759 7.9027 7.9027 8.0550 8.0550 8.0840 8.0840 8.6041 8.6041 8.9088 8.9088 12.1133 12.1133 12.5292 12.5292 13.3657 13.3657 14.8944 14.8944 15.9309 15.9309 16.1948 16.1948 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 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 0.1456 ( 3117 PWs) bands (ev): -4.2834 -4.2834 -4.1641 -4.1641 1.9165 1.9165 2.1227 2.1227 3.8572 3.8572 4.0322 4.0322 4.8068 4.8068 5.1937 5.1937 5.3614 5.3614 5.3792 5.3792 6.1564 6.1564 6.1790 6.1790 6.3795 6.3795 6.4627 6.4627 6.7707 6.7707 6.9391 6.9391 7.1361 7.1361 7.1723 7.1723 7.2662 7.2662 7.4638 7.4638 7.5884 7.5884 7.7212 7.7212 7.8658 7.8658 7.8761 7.8761 8.0567 8.0567 8.0715 8.0715 8.7951 8.7951 9.0467 9.0467 12.0628 12.0628 12.6318 12.6318 13.6661 13.6661 13.9169 13.9169 15.4136 15.4136 16.3720 16.3720 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 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 0.5052-0.2912 ( 3126 PWs) bands (ev): -4.2228 -4.2228 -4.2228 -4.2228 1.9950 1.9950 1.9951 1.9951 3.9297 3.9297 3.9301 3.9301 5.0307 5.0307 5.0345 5.0345 5.3738 5.3738 5.3823 5.3823 6.1551 6.1551 6.1571 6.1571 6.4249 6.4249 6.4280 6.4280 6.8562 6.8562 6.8693 6.8693 7.1555 7.1555 7.1661 7.1661 7.3842 7.3842 7.4130 7.4130 7.5544 7.5544 7.5635 7.5635 7.8650 7.8650 7.8689 7.8689 8.0580 8.0580 8.0651 8.0651 9.0862 9.0862 9.0917 9.0917 12.3772 12.3772 12.3877 12.3877 13.4933 13.4933 13.5006 13.5006 15.8024 15.8024 15.8045 15.8045 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 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 0.4330-0.0000 ( 3122 PWs) bands (ev): -4.3276 -4.3276 -4.1414 -4.1414 2.1601 2.1601 2.3437 2.3437 3.6311 3.6311 3.8864 3.8864 4.6782 4.6782 5.1929 5.1929 5.4963 5.4963 5.5359 5.5359 5.9224 5.9224 5.9523 5.9523 6.4503 6.4503 6.6049 6.6049 6.7385 6.7385 6.7580 6.7580 6.9220 6.9220 7.0088 7.0088 7.0837 7.0837 7.5189 7.5189 7.5919 7.5919 7.8352 7.8352 7.8927 7.8927 7.9290 7.9290 8.1894 8.1894 8.2381 8.2381 8.5436 8.5436 8.9208 8.9208 12.3195 12.3195 14.0267 14.0267 14.3557 14.3557 14.6872 14.6872 14.8867 14.8867 15.8588 15.8589 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 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 0.1456 ( 3125 PWs) bands (ev): -4.2997 -4.2997 -4.1679 -4.1679 2.1727 2.1727 2.2940 2.2940 3.6362 3.6362 3.8167 3.8167 4.8110 4.8110 5.1648 5.1648 5.5078 5.5078 5.5346 5.5346 5.9195 5.9195 5.9430 5.9430 6.4745 6.4745 6.5839 6.5839 6.7184 6.7184 6.7404 6.7404 6.9393 6.9393 6.9846 6.9846 7.1716 7.1716 7.5150 7.5150 7.5470 7.5470 7.7449 7.7449 7.8885 7.8885 7.8953 7.8953 8.1917 8.1917 8.2170 8.2170 8.7438 8.7438 9.0539 9.0539 12.5731 12.5731 13.4581 13.4581 14.4100 14.4100 14.5462 14.5462 15.0943 15.0943 15.3372 15.3372 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 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 0.4330-0.2912 ( 3114 PWs) bands (ev): -4.2331 -4.2331 -4.2331 -4.2331 2.2156 2.2156 2.2158 2.2158 3.6966 3.6966 3.6966 3.6966 5.0355 5.0355 5.0397 5.0397 5.5194 5.5194 5.5328 5.5328 5.9207 5.9207 5.9283 5.9283 6.5223 6.5223 6.5330 6.5330 6.7072 6.7072 6.7188 6.7188 6.9605 6.9605 6.9757 6.9757 7.3589 7.3589 7.3936 7.3936 7.5617 7.5617 7.5728 7.5728 7.8872 7.8872 7.8904 7.8904 8.1948 8.1948 8.2025 8.2025 9.0687 9.0687 9.0754 9.0754 12.9081 12.9081 12.9206 12.9206 14.4793 14.4793 14.4951 14.4951 15.0093 15.0093 15.0529 15.0529 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 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 ( 3132 PWs) bands (ev): -4.1734 -4.1734 -4.1057 -4.1057 2.2833 2.2833 2.6135 2.6135 3.2357 3.2357 3.5487 3.5487 4.7774 4.7774 4.9938 4.9938 5.6340 5.6340 5.6573 5.6573 5.8480 5.8480 5.9142 5.9142 6.3834 6.3834 6.4246 6.4246 6.4982 6.4982 6.6549 6.6549 6.8362 6.8362 6.9208 6.9208 7.0947 7.0947 7.4810 7.4810 7.5917 7.5917 7.8464 7.8464 7.9216 7.9216 7.9633 7.9633 8.1923 8.1923 8.2000 8.2000 8.6838 8.6838 8.7782 8.7782 12.0901 12.0901 14.3821 14.3821 15.0942 15.0942 15.1426 15.1426 15.1735 15.1735 15.7906 15.7906 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 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 0.1456 ( 3128 PWs) bands (ev): -4.1618 -4.1618 -4.1140 -4.1140 2.3168 2.3168 2.5418 2.5418 3.2364 3.2364 3.4677 3.4677 4.8774 4.8774 5.0280 5.0280 5.6354 5.6354 5.6567 5.6567 5.8498 5.8498 5.8970 5.8970 6.3881 6.3881 6.4129 6.4129 6.5382 6.5382 6.6363 6.6363 6.8294 6.8294 6.8839 6.8839 7.1797 7.1797 7.4570 7.4570 7.5334 7.5334 7.7281 7.7281 7.9178 7.9178 7.9259 7.9259 8.1927 8.1927 8.2000 8.2000 8.8878 8.8878 8.9675 8.9675 12.4691 12.4691 14.1298 14.1298 14.3338 14.3338 14.3979 14.3979 15.4287 15.4287 15.9946 15.9946 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 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 0.5774-0.2912 ( 3112 PWs) bands (ev): -4.1362 -4.1362 -4.1362 -4.1362 2.4105 2.4105 2.4106 2.4106 3.3147 3.3147 3.3150 3.3150 5.0161 5.0161 5.0189 5.0189 5.6368 5.6368 5.6561 5.6561 5.8611 5.8611 5.8688 5.8688 6.3959 6.3959 6.4045 6.4045 6.5877 6.5877 6.5994 6.5994 6.8383 6.8383 6.8383 6.8383 7.3790 7.3790 7.4173 7.4173 7.4805 7.4805 7.4899 7.4899 7.9162 7.9162 7.9214 7.9214 8.1930 8.1930 8.2001 8.2001 9.1322 9.1322 9.1395 9.1395 13.1469 13.1469 13.1540 13.1540 14.1964 14.1964 14.2102 14.2102 15.4898 15.4898 15.5200 15.5200 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.8545 ev ! total energy = -532.68533771 Ry Harris-Foulkes estimate = -532.68533771 Ry estimated scf accuracy < 8.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -207.34519252 Ry hartree contribution = 173.58586999 Ry xc contribution = -189.33615740 Ry ewald contribution = -309.58983090 Ry smearing contrib. (-TS) = -0.00002688 Ry convergence has been achieved in 8 iterations Writing output data file Cu2S.save init_run : 1.28s CPU 1.48s WALL ( 1 calls) electrons : 33.46s CPU 34.53s WALL ( 1 calls) Called by init_run: wfcinit : 1.08s CPU 1.17s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 28.20s CPU 29.08s WALL ( 9 calls) sum_band : 4.61s CPU 4.66s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.66s CPU 0.67s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.08s WALL ( 570 calls) cegterg : 26.75s CPU 27.19s WALL ( 270 calls) Called by sum_band: sum_band:bec : 1.75s CPU 1.77s WALL ( 270 calls) addusdens : 0.23s CPU 0.24s WALL ( 9 calls) Called by *egterg: h_psi : 14.76s CPU 15.02s WALL ( 1069 calls) s_psi : 1.92s CPU 1.94s WALL ( 1069 calls) g_psi : 0.04s CPU 0.04s WALL ( 769 calls) cdiaghg : 8.42s CPU 8.51s WALL ( 1009 calls) cegterg:over : 1.03s CPU 1.03s WALL ( 769 calls) cegterg:upda : 0.63s CPU 0.70s WALL ( 769 calls) cegterg:last : 0.28s CPU 0.27s WALL ( 270 calls) cdiaghg:chol : 0.44s CPU 0.49s WALL ( 1009 calls) cdiaghg:inve : 0.34s CPU 0.33s WALL ( 1009 calls) cdiaghg:para : 0.67s CPU 0.56s WALL ( 2018 calls) Called by h_psi: h_psi:vloc : 10.71s CPU 10.97s WALL ( 1069 calls) h_psi:vnl : 3.99s CPU 4.01s WALL ( 1069 calls) add_vuspsi : 2.33s CPU 2.33s WALL ( 1069 calls) General routines calbec : 2.20s CPU 2.21s WALL ( 1339 calls) fft : 0.06s CPU 0.05s WALL ( 273 calls) ffts : 0.00s CPU 0.01s WALL ( 72 calls) fftw : 11.78s CPU 12.01s WALL ( 248760 calls) interpolate : 0.02s CPU 0.02s WALL ( 72 calls) Parallel routines fft_scatter : 6.17s CPU 6.26s WALL ( 249105 calls) PWSCF : 37.92s CPU 41.19s WALL This run was terminated on: 17:40: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=