Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:46:21 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 126 89 25 3220 1885 284 Max 127 90 27 3223 1898 285 Sum 4543 3217 913 115953 68155 10253 bravais-lattice index = 14 lattice parameter (alat) = 14.2863 a.u. unit-cell volume = 1173.0735 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 134.00 number of Kohn-Sham states= 160 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 325.0000 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)= 14.286328 celldm(2)= 1.000000 celldm(3)= 0.464550 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 0.464550 ) 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 2.152620 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 Zr 4.00 91.22400 Zr( 1.00) B 3.00 10.81100 B( 1.00) Ir 17.00 192.21700 Ir( 1.00) 12 Sym. Ops., with inversion, found ( 6 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 ) ( 0.2322751 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2322751 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2322751 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2322751 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -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 ) ( 0.2322751 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -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 ) ( 0.2322751 ) isym = 11 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(11) = ( 0 -1 0 ) ( 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(12) = ( 1 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 ) double point group C_6h (6/m) there are 24 classes and 12 irreducible representations the character table: E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_8- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_9- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_10- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_11- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_12- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 imaginary part E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_8- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_9- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_10- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_11- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_12- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C6 3 60 deg rotation - cryst. axis [0,0,1] -C6 -3 60 deg rotation - cryst. axis [0,0,1] E C3 5 120 deg rotation - cryst. axis [0,0,1] -C3 -5 120 deg rotation - cryst. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C3^2 6 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -6 120 deg rotation - cryst. axis [0,0,-1] E C6^5 4 60 deg rotation - cryst. axis [0,0,-1] -C6^5 -4 60 deg rotation - cryst. axis [0,0,-1] E i 7 inversion -i -7 inversion E S3^5 9 inv. 60 deg rotation - cryst. axis [0,0,1] -S3^5 -9 inv. 60 deg rotation - cryst. axis [0,0,1] E S6^5 11 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -11 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h 8 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -8 inv. 180 deg rotation - cart. axis [0,0,1] E S6 12 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -12 inv. 120 deg rotation - cryst. axis [0,0,-1] E S3 10 inv. 60 deg rotation - cryst. axis [0,0,-1] -S3 -10 inv. 60 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.3075171), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.6150342), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.9225513), wk = 0.0178571 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2886751 0.3075171), wk = 0.1071429 k( 7) = ( 0.0000000 0.2886751 0.6150342), wk = 0.1071429 k( 8) = ( 0.0000000 0.2886751 0.9225513), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5773503 0.3075171), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5773503 0.6150342), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5773503 0.9225513), wk = 0.0535714 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.4330127 0.3075171), wk = 0.1071429 k( 15) = ( 0.2500000 0.4330127 0.6150342), wk = 0.1071429 k( 16) = ( 0.2500000 0.4330127 0.9225513), wk = 0.1071429 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.1071429 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.1071429 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0535714 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.1071429 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.1071429 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.1071429 Dense grid: 115953 G-vectors FFT dimensions: ( 81, 81, 40) Smooth grid: 68155 G-vectors FFT dimensions: ( 72, 72, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.20 Mb ( 492, 160) NL pseudopotentials 1.31 Mb ( 246, 348) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.02 Mb ( 3222) G-vector shells 0.01 Mb ( 1495) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.80 Mb ( 492, 640) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 1.70 Mb ( 348, 2, 160) Arrays for rho mixing 1.60 Mb ( 13122, 8) Initial potential from superposition of free atoms starting charge 133.99250, renormalised to 134.00000 Starting wfc are 220 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 71.7 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 15.7 secs total energy = -1421.41697506 Ry Harris-Foulkes estimate = -1422.53471989 Ry estimated scf accuracy < 1.47846355 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 3.6 total cpu time spent up to now is 30.5 secs total energy = -1421.01012946 Ry Harris-Foulkes estimate = -1423.23413047 Ry estimated scf accuracy < 6.09922814 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 4.1 total cpu time spent up to now is 45.2 secs total energy = -1421.90254591 Ry Harris-Foulkes estimate = -1422.46014375 Ry estimated scf accuracy < 2.17442097 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 3.2 total cpu time spent up to now is 54.8 secs total energy = -1422.18067361 Ry Harris-Foulkes estimate = -1422.18822781 Ry estimated scf accuracy < 0.02017144 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-05, avg # of iterations = 5.9 total cpu time spent up to now is 73.4 secs total energy = -1422.18801495 Ry Harris-Foulkes estimate = -1422.19192720 Ry estimated scf accuracy < 0.00947996 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.07E-06, avg # of iterations = 3.0 total cpu time spent up to now is 83.9 secs total energy = -1422.18991456 Ry Harris-Foulkes estimate = -1422.19018643 Ry estimated scf accuracy < 0.00082944 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.19E-07, avg # of iterations = 2.6 total cpu time spent up to now is 93.7 secs total energy = -1422.19004625 Ry Harris-Foulkes estimate = -1422.19004713 Ry estimated scf accuracy < 0.00000618 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-09, avg # of iterations = 4.1 total cpu time spent up to now is 107.4 secs total energy = -1422.19004930 Ry Harris-Foulkes estimate = -1422.19004953 Ry estimated scf accuracy < 0.00000101 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-10, avg # of iterations = 2.0 total cpu time spent up to now is 116.6 secs total energy = -1422.19004942 Ry Harris-Foulkes estimate = -1422.19004943 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-11, avg # of iterations = 3.8 total cpu time spent up to now is 130.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8511 PWs) bands (ev): -73.9307 -73.9307 -73.9249 -73.9249 -73.9249 -73.9249 -73.9140 -73.9140 -73.9140 -73.9140 -73.9084 -73.9084 -40.8295 -40.8295 -40.8123 -40.8123 -40.8106 -40.8106 -40.7782 -40.7782 -40.7773 -40.7773 -40.7579 -40.7579 -27.4433 -27.4433 -27.4257 -27.4257 -27.4228 -27.4228 -27.3674 -27.3674 -27.3533 -27.3533 -27.3373 -27.3373 -27.2704 -27.2704 -27.2679 -27.2679 -27.2351 -27.2351 -27.2314 -27.2314 -27.2079 -27.2079 -27.1934 -27.1934 5.4688 5.4688 7.8663 7.8663 7.9300 7.9300 7.9785 7.9785 9.0928 9.0928 9.1262 9.1262 10.3884 10.3884 11.2755 11.2755 11.6302 11.6302 11.8411 11.8411 11.9065 11.9065 11.9112 11.9112 12.0178 12.0178 12.2477 12.2477 12.2650 12.2650 12.6336 12.6336 12.8803 12.8803 13.2316 13.2316 13.4375 13.4375 13.7797 13.7797 13.9343 13.9343 13.9927 13.9927 14.1736 14.1736 14.4119 14.4119 14.5183 14.5183 14.8251 14.8251 14.9634 14.9634 15.3259 15.3259 15.4777 15.4777 15.6957 15.6957 15.7039 15.7039 15.7334 15.7334 15.7818 15.7818 16.1458 16.1458 16.1649 16.1649 16.5589 16.5589 16.5811 16.5811 16.8862 16.8862 17.3668 17.3668 17.5806 17.5806 17.9869 17.9869 18.3284 18.3284 18.4221 18.4221 18.9897 18.9897 19.1274 19.1274 19.8575 19.8575 19.8859 19.8859 20.2168 20.2168 20.6279 20.6279 20.6300 20.6300 20.8255 20.8255 21.0759 21.0759 22.5308 22.5308 22.9450 22.9450 23.1073 23.1073 23.1778 23.2876 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9965 0.9965 0.0115 0.0115 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3075 ( 8488 PWs) bands (ev): -73.9294 -73.9294 -73.9243 -73.9243 -73.9242 -73.9242 -73.9144 -73.9144 -73.9144 -73.9144 -73.9093 -73.9093 -40.8264 -40.8264 -40.8111 -40.8111 -40.8096 -40.8096 -40.7804 -40.7804 -40.7795 -40.7795 -40.7619 -40.7619 -27.4562 -27.4562 -27.4229 -27.4229 -27.3984 -27.3984 -27.3878 -27.3878 -27.3492 -27.3492 -27.3223 -27.3223 -27.3068 -27.3068 -27.2596 -27.2596 -27.2360 -27.2360 -27.2267 -27.2267 -27.2213 -27.2213 -27.1918 -27.1918 5.7263 5.7263 8.0030 8.0030 8.0648 8.0648 8.0995 8.0995 9.3022 9.3022 9.3274 9.3274 10.3853 10.3853 11.2616 11.2616 11.3632 11.3632 11.4059 11.4059 11.9639 11.9639 12.1549 12.1549 12.1962 12.1962 12.3289 12.3289 12.4653 12.4653 12.5461 12.5461 12.8662 12.8662 13.2956 13.2956 13.3273 13.3273 13.5037 13.5037 13.5499 13.5499 13.9546 13.9546 14.0145 14.0145 14.3042 14.3042 14.3206 14.3206 14.9764 14.9764 14.9956 14.9956 15.2113 15.2113 15.4391 15.4391 15.5233 15.5233 15.8710 15.8710 16.1740 16.1740 16.2210 16.2210 16.3803 16.3803 16.4791 16.4791 16.5924 16.5924 16.6360 16.6360 16.7740 16.7740 17.0360 17.0360 17.2713 17.2713 17.6221 17.6221 18.0508 18.0508 18.2622 18.2622 19.3185 19.3185 19.5345 19.5345 19.6020 19.6020 19.7328 19.7328 20.2579 20.2579 20.3967 20.3967 20.5491 20.5491 21.4782 21.4782 21.7012 21.7012 22.1851 22.1851 22.2596 22.2596 22.4546 22.4546 22.9453 22.9453 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.6150 ( 8530 PWs) bands (ev): -73.9262 -73.9262 -73.9226 -73.9226 -73.9226 -73.9226 -73.9158 -73.9158 -73.9158 -73.9158 -73.9123 -73.9123 -40.8180 -40.8180 -40.8073 -40.8073 -40.8065 -40.8065 -40.7863 -40.7863 -40.7857 -40.7857 -40.7733 -40.7733 -27.4613 -27.4613 -27.4152 -27.4152 -27.4138 -27.4138 -27.3643 -27.3643 -27.3469 -27.3469 -27.3332 -27.3332 -27.3200 -27.3200 -27.2822 -27.2822 -27.2528 -27.2528 -27.2276 -27.2276 -27.2146 -27.2146 -27.1999 -27.1999 6.4583 6.4583 8.3639 8.3639 8.4195 8.4195 8.4561 8.4561 9.5920 9.5920 9.6019 9.6019 9.9548 9.9548 10.6343 10.6343 11.0442 11.0442 11.1896 11.1896 12.2918 12.2918 12.3007 12.3007 12.4704 12.4704 12.5787 12.5787 12.7086 12.7086 12.8957 12.8957 13.0653 13.0653 13.0683 13.0683 13.0792 13.0792 13.4532 13.4532 13.6875 13.6875 13.9725 13.9725 14.0753 14.0753 14.1840 14.1840 14.2061 14.2061 14.6319 14.6319 15.0599 15.0599 15.2151 15.2151 15.3869 15.3869 15.4602 15.4602 15.8320 15.8320 15.9742 15.9742 16.1480 16.1480 16.2642 16.2642 16.4924 16.4924 16.6016 16.6016 16.6430 16.6430 16.7394 16.7394 16.7575 16.7575 16.7672 16.7672 17.4898 17.4898 17.7614 17.7614 18.8339 18.8339 19.5202 19.5202 19.5608 19.5608 19.7314 19.7314 19.7651 19.7651 19.8340 19.8340 20.7313 20.7313 20.9674 20.9674 21.2737 21.2737 21.4143 21.4143 21.8846 21.8846 21.9653 21.9653 22.1130 22.1130 23.0838 23.0838 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.9226 ( 8590 PWs) bands (ev): -73.9216 -73.9216 -73.9203 -73.9203 -73.9203 -73.9203 -73.9179 -73.9179 -73.9179 -73.9179 -73.9166 -73.9166 -40.8052 -40.8052 -40.8012 -40.8012 -40.8010 -40.8010 -40.7940 -40.7940 -40.7939 -40.7939 -40.7886 -40.7886 -27.4528 -27.4528 -27.4368 -27.4368 -27.3954 -27.3954 -27.3683 -27.3683 -27.3589 -27.3589 -27.3438 -27.3438 -27.3098 -27.3098 -27.2756 -27.2756 -27.2728 -27.2728 -27.2480 -27.2480 -27.2064 -27.2064 -27.2056 -27.2056 7.5504 7.5504 8.8125 8.8125 8.8403 8.8403 8.8948 8.8948 9.0276 9.0276 9.3265 9.3265 9.3593 9.3593 9.7833 9.7833 11.4715 11.4715 11.5928 11.5928 11.9121 11.9121 12.0344 12.0344 12.6607 12.6607 12.6873 12.6873 13.0503 13.0503 13.2803 13.2803 13.3380 13.3380 13.4172 13.4172 13.5927 13.5927 13.9353 13.9353 14.0204 14.0204 14.2820 14.2820 14.2821 14.2821 14.3266 14.3266 14.4685 14.4685 14.4987 14.4987 14.8462 14.8462 14.8914 14.8914 15.0203 15.0203 15.1445 15.1445 15.4003 15.4003 15.6773 15.6773 16.0374 16.0374 16.0565 16.0565 16.0744 16.0744 16.3329 16.3329 16.4718 16.4718 16.5978 16.5978 16.6176 16.6176 16.7433 16.7433 16.9162 16.9162 16.9698 16.9698 19.2954 19.2954 19.5457 19.5457 19.8751 19.8751 19.9239 19.9239 20.0208 20.0208 20.0559 20.0559 21.1118 21.1118 21.1178 21.1178 21.4566 21.4566 21.4570 21.4570 21.4801 21.4801 21.6515 21.6515 21.8728 21.8728 22.9465 22.9469 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 8494 PWs) bands (ev): -73.9305 -73.9305 -73.9250 -73.9250 -73.9249 -73.9249 -73.9140 -73.9140 -73.9139 -73.9139 -73.9084 -73.9084 -40.8291 -40.8291 -40.8126 -40.8126 -40.8110 -40.8110 -40.7779 -40.7779 -40.7766 -40.7766 -40.7583 -40.7583 -27.4450 -27.4450 -27.4242 -27.4242 -27.4206 -27.4206 -27.3704 -27.3704 -27.3559 -27.3559 -27.3326 -27.3326 -27.2723 -27.2723 -27.2657 -27.2657 -27.2340 -27.2340 -27.2334 -27.2334 -27.2068 -27.2068 -27.1949 -27.1949 5.6935 5.6935 7.3360 7.3360 7.7636 7.7636 7.9099 7.9099 9.4110 9.4110 9.4382 9.4382 10.4757 10.4757 11.2531 11.2531 11.5250 11.5250 11.6725 11.6725 11.7997 11.7997 11.9347 11.9347 12.0091 12.0091 12.2568 12.2568 12.3809 12.3809 12.6470 12.6470 13.1531 13.1531 13.4226 13.4226 13.5166 13.5166 13.7254 13.7254 13.7913 13.7913 14.0604 14.0604 14.1569 14.1569 14.3376 14.3376 14.4605 14.4605 14.8236 14.8236 14.8705 14.8705 15.1565 15.1565 15.3384 15.3384 15.5002 15.5002 15.7229 15.7229 15.7760 15.7760 15.8962 15.8962 16.0272 16.0272 16.4459 16.4459 16.6224 16.6224 16.7510 16.7510 16.8549 16.8549 17.0595 17.0595 17.3042 17.3042 18.0019 18.0019 18.2541 18.2541 18.5639 18.5639 18.9464 18.9464 19.4613 19.4613 19.9683 19.9683 20.0552 20.0552 20.1709 20.1709 20.4936 20.4936 20.5601 20.5601 20.9663 20.9663 21.3037 21.3037 22.2289 22.2289 22.4342 22.4342 23.0709 23.0709 23.1670 23.1670 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.3075 ( 8506 PWs) bands (ev): -73.9294 -73.9294 -73.9243 -73.9243 -73.9243 -73.9243 -73.9144 -73.9144 -73.9144 -73.9144 -73.9094 -73.9094 -40.8262 -40.8262 -40.8114 -40.8114 -40.8100 -40.8100 -40.7801 -40.7801 -40.7790 -40.7790 -40.7625 -40.7625 -27.4569 -27.4569 -27.4219 -27.4219 -27.3973 -27.3973 -27.3885 -27.3885 -27.3508 -27.3508 -27.3200 -27.3200 -27.3067 -27.3067 -27.2608 -27.2608 -27.2358 -27.2358 -27.2277 -27.2277 -27.2211 -27.2211 -27.1917 -27.1917 5.9396 5.9396 7.5128 7.5128 7.9133 7.9133 8.0434 8.0434 9.5854 9.5854 9.6275 9.6275 10.4750 10.4750 11.2436 11.2436 11.3831 11.3831 11.5065 11.5065 11.6838 11.6838 12.0309 12.0309 12.1394 12.1394 12.3075 12.3075 12.4854 12.4854 12.5962 12.5962 13.1028 13.1028 13.2378 13.2378 13.3266 13.3266 13.5587 13.5587 13.7270 13.7270 13.9424 13.9424 14.0698 14.0698 14.2306 14.2306 14.3247 14.3247 14.8621 14.8621 14.9636 14.9636 15.2088 15.2088 15.3750 15.3750 15.4629 15.4629 15.7138 15.7138 15.9067 15.9067 16.0512 16.0512 16.2511 16.2511 16.3641 16.3641 16.6084 16.6084 16.7305 16.7305 16.9672 16.9672 17.1482 17.1482 17.1865 17.1865 17.8045 17.8045 18.1187 18.1187 18.5113 18.5113 19.3465 19.3465 19.5325 19.5325 19.6704 19.6704 19.8568 19.8568 20.1251 20.1251 20.4533 20.4533 20.9413 20.9413 21.2747 21.2747 21.4906 21.4906 22.1704 22.1704 22.4216 22.4216 22.7486 22.7486 22.9900 22.9900 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.6150 ( 8533 PWs) bands (ev): -73.9262 -73.9262 -73.9227 -73.9227 -73.9226 -73.9226 -73.9158 -73.9158 -73.9157 -73.9157 -73.9123 -73.9123 -40.8178 -40.8178 -40.8075 -40.8075 -40.8067 -40.8067 -40.7861 -40.7861 -40.7853 -40.7853 -40.7736 -40.7736 -27.4615 -27.4615 -27.4153 -27.4153 -27.4135 -27.4135 -27.3631 -27.3631 -27.3480 -27.3480 -27.3333 -27.3333 -27.3194 -27.3194 -27.2831 -27.2831 -27.2533 -27.2533 -27.2269 -27.2269 -27.2147 -27.2147 -27.1996 -27.1996 6.6359 6.6359 7.9939 7.9939 8.3008 8.3008 8.4121 8.4121 9.7670 9.7670 9.8823 9.8823 10.0450 10.0450 10.5976 10.5976 11.0282 11.0282 11.3522 11.3522 11.8417 11.8417 12.2578 12.2578 12.4218 12.4218 12.5281 12.5281 12.7490 12.7490 12.8496 12.8496 13.0265 13.0265 13.2313 13.2313 13.3191 13.3191 13.5664 13.5664 13.6530 13.6530 13.8885 13.8885 14.1274 14.1274 14.2228 14.2228 14.3322 14.3322 14.5828 14.5828 14.7691 14.7691 14.9822 14.9822 15.2415 15.2415 15.4353 15.4353 15.6034 15.6034 15.9084 15.9084 16.0511 16.0511 16.2013 16.2013 16.3538 16.3538 16.5084 16.5084 16.8207 16.8207 16.9109 16.9109 17.0534 17.0534 17.2948 17.2948 17.5322 17.5322 17.8417 17.8417 19.0780 19.0780 19.3793 19.3793 19.5149 19.5149 19.6315 19.6315 19.8509 19.8509 20.0389 20.0389 20.6279 20.6279 20.9948 20.9948 21.1561 21.1561 21.4415 21.4415 21.9330 21.9330 22.1121 22.1121 22.4505 22.4505 22.8095 22.8095 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3042 0.3042 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 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 0.9226 ( 8545 PWs) bands (ev): -73.9216 -73.9216 -73.9203 -73.9203 -73.9203 -73.9203 -73.9179 -73.9179 -73.9178 -73.9178 -73.9166 -73.9166 -40.8051 -40.8051 -40.8012 -40.8012 -40.8009 -40.8009 -40.7938 -40.7938 -40.7937 -40.7937 -40.7887 -40.7887 -27.4523 -27.4523 -27.4358 -27.4358 -27.3968 -27.3968 -27.3699 -27.3699 -27.3589 -27.3589 -27.3444 -27.3444 -27.3088 -27.3088 -27.2751 -27.2751 -27.2717 -27.2717 -27.2471 -27.2471 -27.2069 -27.2069 -27.2060 -27.2060 7.6624 7.6624 8.6287 8.6287 8.6914 8.6914 8.9131 8.9131 9.0898 9.0898 9.3931 9.3931 9.5681 9.5681 9.7853 9.7853 11.3140 11.3140 11.5787 11.5787 11.7573 11.7573 12.1446 12.1446 12.6966 12.6966 12.8936 12.8936 13.0415 13.0415 13.1229 13.1229 13.2277 13.2277 13.3560 13.3560 13.5578 13.5578 13.8891 13.8891 13.9764 13.9764 14.1069 14.1069 14.2392 14.2392 14.3673 14.3673 14.4111 14.4111 14.4595 14.4595 14.6944 14.6944 14.8149 14.8149 15.0436 15.0436 15.2378 15.2378 15.5448 15.5448 15.7065 15.7065 15.9464 15.9464 16.1627 16.1627 16.2794 16.2794 16.4288 16.4288 16.5874 16.5874 16.6481 16.6481 16.7545 16.7545 16.9163 16.9163 17.0065 17.0065 17.2710 17.2710 19.1310 19.1310 19.2352 19.2352 19.6854 19.6854 19.8905 19.8905 20.0261 20.0261 20.1602 20.1602 20.7521 20.7521 20.8642 20.8642 21.1671 21.1671 21.3490 21.3490 21.7582 21.7582 22.0044 22.0044 22.1624 22.1624 22.6445 22.6445 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0089 0.0089 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 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 ( 8492 PWs) bands (ev): -73.9305 -73.9305 -73.9251 -73.9251 -73.9249 -73.9249 -73.9139 -73.9139 -73.9138 -73.9138 -73.9084 -73.9084 -40.8287 -40.8287 -40.8130 -40.8130 -40.8113 -40.8113 -40.7776 -40.7776 -40.7758 -40.7758 -40.7591 -40.7591 -27.4462 -27.4462 -27.4232 -27.4232 -27.4182 -27.4182 -27.3732 -27.3732 -27.3579 -27.3579 -27.3287 -27.3287 -27.2732 -27.2732 -27.2642 -27.2642 -27.2369 -27.2369 -27.2317 -27.2317 -27.2056 -27.2056 -27.1967 -27.1967 6.1469 6.1469 6.6347 6.6347 7.6618 7.6618 7.8802 7.8802 9.6140 9.6140 9.7392 9.7392 10.6058 10.6058 11.1703 11.1703 11.3679 11.3679 11.5243 11.5243 11.7379 11.7379 11.8932 11.8932 11.9991 11.9991 12.3116 12.3116 12.6270 12.6270 12.7906 12.7906 13.3453 13.3453 13.4997 13.4997 13.5158 13.5158 13.7037 13.7037 13.7662 13.7662 13.8233 13.8233 13.9391 13.9391 14.0782 14.0782 14.7924 14.7924 14.9716 14.9716 15.0726 15.0726 15.0905 15.0905 15.2053 15.2053 15.3814 15.3814 15.6702 15.6702 15.9004 15.9004 15.9551 15.9551 16.1075 16.1075 16.2178 16.2178 16.2249 16.2249 16.7663 16.7663 16.8155 16.8155 17.0587 17.0587 17.4209 17.4209 18.0936 18.0936 18.1208 18.1208 18.3474 18.3474 19.1300 19.1300 19.4045 19.4045 20.0546 20.0546 20.1027 20.1027 20.3075 20.3075 20.8059 20.8059 20.8245 20.8245 20.9260 20.9260 21.6220 21.6220 21.8878 21.8878 22.1516 22.1516 22.8404 22.8404 22.9937 22.9937 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0095 0.0095 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 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 0.3075 ( 8540 PWs) bands (ev): -73.9293 -73.9293 -73.9245 -73.9245 -73.9243 -73.9243 -73.9144 -73.9144 -73.9143 -73.9143 -73.9095 -73.9095 -40.8260 -40.8260 -40.8118 -40.8118 -40.8103 -40.8103 -40.7800 -40.7800 -40.7783 -40.7783 -40.7632 -40.7632 -27.4576 -27.4576 -27.4210 -27.4210 -27.3962 -27.3962 -27.3891 -27.3891 -27.3525 -27.3525 -27.3179 -27.3179 -27.3064 -27.3064 -27.2622 -27.2622 -27.2358 -27.2358 -27.2283 -27.2283 -27.2208 -27.2208 -27.1917 -27.1917 6.3602 6.3602 6.8619 6.8619 7.8202 7.8202 8.0177 8.0177 9.7632 9.7632 9.9369 9.9369 10.6376 10.6376 11.0133 11.0133 11.3694 11.3694 11.5676 11.5676 11.7030 11.7030 11.9733 11.9733 11.9828 11.9828 12.2386 12.2386 12.6470 12.6470 12.7307 12.7307 13.0453 13.0453 13.1649 13.1649 13.3040 13.3040 13.6146 13.6146 13.7711 13.7711 13.9449 13.9449 14.1124 14.1124 14.3114 14.3114 14.5191 14.5191 14.7340 14.7340 14.8137 14.8137 15.0543 15.0543 15.3193 15.3193 15.4298 15.4298 15.5834 15.5834 15.8614 15.8614 15.9624 15.9624 16.2584 16.2584 16.4348 16.4348 16.5184 16.5184 16.6370 16.6370 16.8466 16.8466 16.9300 16.9300 17.5453 17.5453 17.9129 17.9129 18.3365 18.3365 18.7432 18.7432 18.9929 18.9929 19.5338 19.5338 19.9364 19.9364 20.0527 20.0527 20.1397 20.1397 20.4014 20.4014 21.1953 21.1953 21.2857 21.2857 21.4963 21.4963 22.2037 22.2037 22.3458 22.3458 22.7934 22.7934 23.0201 23.0201 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9956 0.9956 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 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 0.6150 ( 8522 PWs) bands (ev): -73.9261 -73.9261 -73.9227 -73.9227 -73.9226 -73.9226 -73.9157 -73.9157 -73.9157 -73.9157 -73.9123 -73.9123 -40.8175 -40.8175 -40.8078 -40.8077 -40.8068 -40.8068 -40.7859 -40.7859 -40.7849 -40.7849 -40.7741 -40.7741 -27.4617 -27.4617 -27.4152 -27.4152 -27.4135 -27.4135 -27.3616 -27.3616 -27.3489 -27.3489 -27.3336 -27.3336 -27.3188 -27.3188 -27.2841 -27.2841 -27.2537 -27.2537 -27.2263 -27.2263 -27.2149 -27.2149 -27.1994 -27.1994 6.9595 6.9595 7.4923 7.4923 8.2288 8.2288 8.3978 8.3978 9.9282 9.9282 10.1162 10.1162 10.3017 10.3017 10.3367 10.3367 10.9979 10.9979 11.5302 11.5302 11.7924 11.7924 12.0582 12.0582 12.2795 12.2795 12.5153 12.5153 12.7306 12.7306 12.8557 12.8557 12.9871 12.9871 13.2275 13.2275 13.5011 13.5011 13.6282 13.6282 13.7111 13.7111 14.0314 14.0314 14.0913 14.0913 14.2589 14.2589 14.3250 14.3250 14.4341 14.4341 14.5916 14.5916 14.8354 14.8354 15.0383 15.0383 15.3133 15.3133 15.5013 15.5013 15.8773 15.8773 16.0744 16.0744 16.2090 16.2090 16.3165 16.3165 16.5063 16.5063 16.9507 16.9507 17.1266 17.1266 17.2633 17.2633 17.4249 17.4249 17.5270 17.5270 18.0922 18.0922 19.0575 19.0575 19.3569 19.3569 19.4619 19.4619 19.5082 19.5082 20.1502 20.1502 20.3446 20.3446 20.3971 20.3971 20.9253 20.9253 21.1454 21.1454 21.2641 21.2641 22.0102 22.0102 22.3686 22.3686 22.6191 22.6191 22.8057 22.8057 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6648 0.6648 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 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 0.9226 ( 8530 PWs) bands (ev): -73.9216 -73.9216 -73.9203 -73.9203 -73.9203 -73.9203 -73.9178 -73.9178 -73.9178 -73.9178 -73.9166 -73.9166 -40.8050 -40.8050 -40.8012 -40.8012 -40.8009 -40.8009 -40.7937 -40.7937 -40.7935 -40.7935 -40.7888 -40.7888 -27.4519 -27.4519 -27.4347 -27.4347 -27.3983 -27.3983 -27.3714 -27.3714 -27.3592 -27.3592 -27.3452 -27.3452 -27.3077 -27.3077 -27.2741 -27.2741 -27.2710 -27.2710 -27.2462 -27.2462 -27.2076 -27.2076 -27.2062 -27.2062 7.8356 7.8356 8.3815 8.3815 8.5945 8.5945 8.9121 8.9121 9.2545 9.2545 9.3935 9.3935 9.7125 9.7125 9.8011 9.8011 11.1185 11.1185 11.3496 11.3496 12.1301 12.1301 12.3333 12.3333 12.6137 12.6137 12.7525 12.7525 12.8453 12.8453 13.0541 13.0541 13.1899 13.1899 13.3832 13.3832 13.6228 13.6228 13.7248 13.7248 13.9343 13.9343 14.0372 14.0372 14.1615 14.1615 14.2622 14.2622 14.3691 14.3691 14.4259 14.4259 14.5788 14.5788 14.7051 14.7051 15.2934 15.2934 15.4041 15.4041 15.5657 15.5657 15.9319 15.9319 16.0049 16.0049 16.2131 16.2131 16.2674 16.2674 16.4659 16.4659 16.6095 16.6095 16.7869 16.7869 16.9313 16.9313 17.0180 17.0180 17.1487 17.1487 17.5108 17.5108 18.8336 18.8336 18.9203 18.9203 19.5844 19.5844 19.8965 19.8965 20.1565 20.1565 20.2971 20.2971 20.5366 20.5366 20.6270 20.6270 21.0483 21.0483 21.2100 21.2100 21.6497 21.6497 22.0484 22.0484 22.5650 22.5650 22.6868 22.6868 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 8507 PWs) bands (ev): -73.9305 -73.9305 -73.9250 -73.9250 -73.9250 -73.9250 -73.9139 -73.9139 -73.9139 -73.9139 -73.9084 -73.9084 -40.8287 -40.8287 -40.8129 -40.8129 -40.8115 -40.8115 -40.7775 -40.7775 -40.7760 -40.7760 -40.7591 -40.7591 -27.4463 -27.4463 -27.4224 -27.4224 -27.4191 -27.4191 -27.3730 -27.3730 -27.3582 -27.3582 -27.3286 -27.3286 -27.2731 -27.2731 -27.2642 -27.2642 -27.2376 -27.2376 -27.2312 -27.2312 -27.2056 -27.2056 -27.1967 -27.1967 6.0858 6.0858 6.9420 6.9420 7.1674 7.1674 8.1337 8.1337 9.5631 9.5631 9.8756 9.8756 10.4887 10.4887 11.2043 11.2043 11.4514 11.4514 11.4832 11.4832 11.7152 11.7152 11.8289 11.8289 11.9983 11.9983 12.3454 12.3454 12.6012 12.6012 12.7994 12.7994 13.3541 13.3541 13.4403 13.4403 13.5245 13.5245 13.5693 13.5693 13.7624 13.7624 13.8926 13.8926 14.0240 14.0240 14.1742 14.1742 14.7719 14.7719 14.8856 14.8856 15.0092 15.0092 15.1968 15.1968 15.3479 15.3479 15.5373 15.5373 15.6609 15.6609 15.7860 15.7860 15.8611 15.8611 16.0476 16.0476 16.2117 16.2117 16.3631 16.3631 16.5233 16.5233 16.6010 16.6010 17.2254 17.2254 17.4473 17.4473 18.0055 18.0055 18.2588 18.2588 18.6430 18.6430 19.0487 19.0487 19.6275 19.6275 19.8741 19.8741 19.9678 19.9678 20.1855 20.1855 20.4644 20.4644 20.7808 20.7808 21.2250 21.2250 21.8569 21.8569 21.9276 21.9276 22.1460 22.1460 22.8660 22.8660 22.9546 22.9546 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7912 0.7912 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 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 0.3075 ( 8519 PWs) bands (ev): -73.9293 -73.9293 -73.9244 -73.9244 -73.9244 -73.9244 -73.9144 -73.9144 -73.9143 -73.9143 -73.9095 -73.9095 -40.8259 -40.8259 -40.8117 -40.8117 -40.8104 -40.8104 -40.7798 -40.7798 -40.7784 -40.7784 -40.7631 -40.7631 -27.4575 -27.4575 -27.4210 -27.4210 -27.3963 -27.3963 -27.3889 -27.3889 -27.3526 -27.3526 -27.3178 -27.3178 -27.3064 -27.3064 -27.2622 -27.2622 -27.2360 -27.2360 -27.2279 -27.2279 -27.2209 -27.2209 -27.1917 -27.1917 6.3074 6.3074 7.1430 7.1430 7.3612 7.3612 8.2519 8.2519 9.7213 9.7213 10.0488 10.0488 10.5444 10.5444 11.1728 11.1728 11.3044 11.3044 11.5232 11.5232 11.6298 11.6298 11.8839 11.8839 11.9979 11.9979 12.4133 12.4133 12.4920 12.4920 12.8022 12.8022 13.0679 13.0679 13.1729 13.1729 13.3578 13.3578 13.5101 13.5101 13.7906 13.7906 14.0100 14.0100 14.1284 14.1284 14.2429 14.2429 14.4408 14.4408 14.7449 14.7449 14.8902 14.8902 15.1079 15.1079 15.2784 15.2784 15.4672 15.4672 15.6724 15.6724 15.8434 15.8434 15.9788 15.9788 16.2180 16.2180 16.3046 16.3046 16.4049 16.4049 16.6648 16.6648 16.8545 16.8545 17.0132 17.0132 17.4674 17.4674 18.0626 18.0626 18.4234 18.4234 18.6250 18.6250 19.0980 19.0980 19.5955 19.5955 19.7518 19.7518 19.9487 19.9487 20.2523 20.2523 20.3242 20.3242 20.9567 20.9567 21.5436 21.5436 21.7163 21.7163 22.1474 22.1474 22.4130 22.4130 22.6721 22.6721 22.8674 22.8674 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0916 0.0916 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 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 0.6150 ( 8539 PWs) bands (ev): -73.9261 -73.9261 -73.9227 -73.9227 -73.9227 -73.9227 -73.9157 -73.9157 -73.9157 -73.9157 -73.9124 -73.9124 -40.8176 -40.8176 -40.8077 -40.8077 -40.8069 -40.8069 -40.7858 -40.7858 -40.7849 -40.7849 -40.7741 -40.7741 -27.4618 -27.4618 -27.4151 -27.4151 -27.4135 -27.4135 -27.3617 -27.3617 -27.3488 -27.3488 -27.3337 -27.3337 -27.3188 -27.3188 -27.2841 -27.2841 -27.2537 -27.2537 -27.2263 -27.2263 -27.2149 -27.2149 -27.1994 -27.1994 6.9276 6.9276 7.6996 7.6996 7.8899 7.8899 8.5571 8.5571 9.9310 9.9310 10.1332 10.1332 10.1938 10.1938 10.4571 10.4571 11.0809 11.0809 11.4673 11.4673 11.7109 11.7109 12.0194 12.0194 12.1742 12.1742 12.6791 12.6791 12.7791 12.7791 12.8382 12.8382 13.0388 13.0388 13.1735 13.1735 13.5588 13.5588 13.6607 13.6607 13.7564 13.7564 13.9393 13.9393 14.0613 14.0613 14.2161 14.2161 14.2742 14.2742 14.3639 14.3639 14.5317 14.5317 14.9226 14.9226 15.0859 15.0859 15.3789 15.3789 15.6126 15.6126 15.8562 15.8562 16.0695 16.0695 16.1595 16.1595 16.3804 16.3804 16.5179 16.5179 16.8169 16.8169 17.1005 17.1005 17.2220 17.2220 17.3858 17.3858 17.6683 17.6683 17.9983 17.9983 19.0964 19.0964 19.3786 19.3786 19.4842 19.4842 19.7434 19.7434 19.9305 19.9305 20.1663 20.1663 20.5359 20.5359 21.0167 21.0167 21.1413 21.1413 21.2501 21.2501 22.0117 22.0117 22.3594 22.3594 22.5091 22.5091 22.6503 22.6503 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1022 0.1022 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 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 0.9226 ( 8532 PWs) bands (ev): -73.9216 -73.9216 -73.9203 -73.9203 -73.9203 -73.9203 -73.9178 -73.9178 -73.9178 -73.9178 -73.9167 -73.9167 -40.8050 -40.8050 -40.8012 -40.8012 -40.8010 -40.8010 -40.7937 -40.7937 -40.7935 -40.7935 -40.7888 -40.7888 -27.4519 -27.4519 -27.4347 -27.4347 -27.3984 -27.3984 -27.3713 -27.3713 -27.3593 -27.3593 -27.3452 -27.3452 -27.3077 -27.3077 -27.2737 -27.2737 -27.2714 -27.2714 -27.2462 -27.2462 -27.2081 -27.2081 -27.2058 -27.2058 7.8246 7.8246 8.4753 8.4753 8.6135 8.6135 8.7165 8.7165 9.3375 9.3375 9.4697 9.4697 9.6186 9.6186 9.8305 9.8305 11.1720 11.1720 11.3172 11.3172 12.0249 12.0249 12.3797 12.3797 12.6290 12.6290 12.7744 12.7744 12.9336 12.9336 13.0040 13.0040 13.1743 13.1743 13.4130 13.4130 13.6123 13.6123 13.7002 13.7002 13.9328 13.9328 14.0118 14.0118 14.1444 14.1444 14.2539 14.2539 14.3676 14.3676 14.4321 14.4321 14.5379 14.5379 14.6557 14.6557 15.3124 15.3124 15.4685 15.4685 15.6939 15.6939 15.8908 15.8908 16.0126 16.0126 16.2445 16.2445 16.3330 16.3330 16.5064 16.5064 16.5985 16.5985 16.7327 16.7327 16.9346 16.9346 16.9988 16.9988 17.0817 17.0817 17.3701 17.3701 18.7873 18.7873 19.0434 19.0434 19.7400 19.7400 19.8323 19.8323 20.0156 20.0156 20.2651 20.2651 20.5111 20.5111 20.9094 20.9094 20.9620 20.9620 21.2462 21.2462 21.6254 21.6254 22.0544 22.0544 22.4914 22.4914 22.6711 22.6711 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8477 0.8477 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 19.0668 ev ! total energy = -1422.19004943 Ry Harris-Foulkes estimate = -1422.19004943 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -446.85696403 Ry hartree contribution = 298.87357616 Ry xc contribution = -266.56906296 Ry ewald contribution = -1007.63709748 Ry smearing contrib. (-TS) = -0.00050112 Ry convergence has been achieved in 10 iterations Writing output data file ZrB4Ir3.save init_run : 4.05s CPU 4.18s WALL ( 1 calls) electrons : 123.12s CPU 124.36s WALL ( 1 calls) Called by init_run: wfcinit : 3.64s CPU 3.70s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 109.84s CPU 110.92s WALL ( 10 calls) sum_band : 12.08s CPU 12.20s WALL ( 10 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.09s CPU 0.09s WALL ( 11 calls) newd : 1.08s CPU 1.11s WALL ( 11 calls) mix_rho : 0.07s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.26s WALL ( 336 calls) cegterg : 106.46s CPU 107.50s WALL ( 160 calls) Called by sum_band: sum_band:bec : 1.46s CPU 1.43s WALL ( 160 calls) addusdens : 0.53s CPU 0.54s WALL ( 10 calls) Called by *egterg: h_psi : 53.41s CPU 53.97s WALL ( 727 calls) s_psi : 7.58s CPU 7.61s WALL ( 727 calls) g_psi : 0.16s CPU 0.14s WALL ( 551 calls) cdiaghg : 32.95s CPU 33.47s WALL ( 711 calls) cegterg:over : 5.70s CPU 5.70s WALL ( 551 calls) cegterg:upda : 4.45s CPU 4.46s WALL ( 551 calls) cegterg:last : 1.69s CPU 1.69s WALL ( 160 calls) cdiaghg:chol : 2.13s CPU 2.20s WALL ( 711 calls) cdiaghg:inve : 1.64s CPU 1.70s WALL ( 711 calls) cdiaghg:para : 3.11s CPU 3.04s WALL ( 1422 calls) Called by h_psi: h_psi:vloc : 39.54s CPU 40.10s WALL ( 727 calls) h_psi:vnl : 13.69s CPU 13.66s WALL ( 727 calls) add_vuspsi : 7.11s CPU 7.09s WALL ( 727 calls) General routines calbec : 8.79s CPU 8.82s WALL ( 887 calls) fft : 0.19s CPU 0.19s WALL ( 325 calls) ffts : 0.03s CPU 0.02s WALL ( 84 calls) fftw : 42.79s CPU 43.20s WALL ( 346848 calls) interpolate : 0.08s CPU 0.07s WALL ( 84 calls) Parallel routines fft_scatter : 15.37s CPU 15.39s WALL ( 347257 calls) PWSCF : 2m11.93s CPU 2m15.03s WALL This run was terminated on: 13:48:36 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=