Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:33:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 50 13 2776 1662 235 Max 71 51 14 2779 1675 240 Sum 5077 3619 979 199919 120175 17073 bravais-lattice index = 14 lattice parameter (alat) = 15.1556 a.u. unit-cell volume = 2067.4669 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 142.00 number of Kohn-Sham states= 170 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.155602 celldm(2)= 1.000000 celldm(3)= 0.685786 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 0.685786 ) 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 1.458182 ) 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 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) Ir 17.00 192.21700 Ir( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3428928 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3428928 ) 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 ) ( 0.3428928 ) 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 ) ( 0.3428928 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3428928 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3428928 ) 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 ) ( 0.3428928 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3428928 ) 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 ) ( 0.3428928 ) 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 ) ( 0.3428928 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3428928 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3428928 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2916364), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5832727), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2916364), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5832727), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2916364), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5832727), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2916364), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5832727), wk = 0.1500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1500000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1500000 Dense grid: 199919 G-vectors FFT dimensions: ( 90, 90, 60) Smooth grid: 120175 G-vectors FFT dimensions: ( 75, 75, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.11 Mb ( 428, 170) NL pseudopotentials 1.19 Mb ( 214, 364) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2779) G-vector shells 0.01 Mb ( 1297) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.44 Mb ( 428, 680) Each subspace H/S matrix 0.19 Mb ( 113, 113) Each matrix 1.89 Mb ( 364, 2, 170) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 141.97744, renormalised to 142.00000 Starting wfc are 300 randomized atomic wfcs total cpu time spent up to now is 9.0 secs per-process dynamical memory: 62.7 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 22.1 secs total energy = -1449.15410322 Ry Harris-Foulkes estimate = -1450.41254339 Ry estimated scf accuracy < 1.57518800 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 5.2 total cpu time spent up to now is 44.7 secs total energy = -1445.68042702 Ry Harris-Foulkes estimate = -1454.74005293 Ry estimated scf accuracy < 49.93156481 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 6.2 total cpu time spent up to now is 70.4 secs total energy = -1450.18970327 Ry Harris-Foulkes estimate = -1450.27098641 Ry estimated scf accuracy < 0.19381552 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 5.8 total cpu time spent up to now is 91.9 secs total energy = -1450.20097234 Ry Harris-Foulkes estimate = -1450.27644568 Ry estimated scf accuracy < 0.28636462 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-04, avg # of iterations = 2.5 total cpu time spent up to now is 105.9 secs total energy = -1450.23735923 Ry Harris-Foulkes estimate = -1450.24168060 Ry estimated scf accuracy < 0.01547704 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-05, avg # of iterations = 7.2 total cpu time spent up to now is 129.2 secs total energy = -1450.24092316 Ry Harris-Foulkes estimate = -1450.24132012 Ry estimated scf accuracy < 0.00132818 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.35E-07, avg # of iterations = 5.8 total cpu time spent up to now is 148.2 secs total energy = -1450.24111289 Ry Harris-Foulkes estimate = -1450.24118193 Ry estimated scf accuracy < 0.00022852 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-07, avg # of iterations = 4.7 total cpu time spent up to now is 167.0 secs total energy = -1450.24117945 Ry Harris-Foulkes estimate = -1450.24119058 Ry estimated scf accuracy < 0.00004918 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-08, avg # of iterations = 2.2 total cpu time spent up to now is 179.4 secs total energy = -1450.24118213 Ry Harris-Foulkes estimate = -1450.24118469 Ry estimated scf accuracy < 0.00000870 Ry iteration # 10 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-09, avg # of iterations = 4.8 total cpu time spent up to now is 197.7 secs total energy = -1450.24118455 Ry Harris-Foulkes estimate = -1450.24118475 Ry estimated scf accuracy < 0.00000077 Ry iteration # 11 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-10, avg # of iterations = 2.5 total cpu time spent up to now is 211.0 secs total energy = -1450.24118465 Ry Harris-Foulkes estimate = -1450.24118467 Ry estimated scf accuracy < 0.00000005 Ry iteration # 12 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-11, avg # of iterations = 4.7 total cpu time spent up to now is 232.5 secs total energy = -1450.24118468 Ry Harris-Foulkes estimate = -1450.24118468 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-11, avg # of iterations = 1.0 total cpu time spent up to now is 243.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14989 PWs) bands (ev): -78.4535 -78.4535 -78.4532 -78.4532 -78.4532 -78.4532 -78.4520 -78.4520 -78.4519 -78.4519 -78.4519 -78.4519 -45.3140 -45.3140 -45.3139 -45.3139 -45.3134 -45.3134 -45.3076 -45.3076 -45.3076 -45.3076 -45.3067 -45.3067 -31.8362 -31.8362 -31.8343 -31.8343 -31.8336 -31.8336 -31.8313 -31.8313 -31.8313 -31.8313 -31.8251 -31.8251 -31.7949 -31.7949 -31.7929 -31.7929 -31.7923 -31.7923 -31.7593 -31.7593 -31.7590 -31.7590 -31.7561 -31.7561 5.9711 5.9711 8.3684 8.3684 8.3912 8.3912 8.5430 8.5430 8.7646 8.7646 8.7997 8.7997 8.9257 8.9257 8.9455 8.9455 8.9818 8.9818 9.1288 9.1288 9.2371 9.2371 9.3314 9.3314 9.3742 9.3742 9.3760 9.3760 9.5472 9.5472 9.5506 9.5506 9.7030 9.7030 9.8706 9.8706 10.1178 10.1178 10.2110 10.2110 10.2240 10.2240 10.2867 10.2867 10.3053 10.3053 10.5336 10.5336 10.6381 10.6381 10.6570 10.6570 10.7127 10.7127 10.7774 10.7774 10.8080 10.8080 11.0538 11.0538 11.1541 11.1541 11.2270 11.2270 11.4409 11.4409 11.4792 11.4792 11.5303 11.5303 11.7510 11.7510 11.9152 11.9152 12.1501 12.1501 12.2340 12.2340 12.3385 12.3385 12.5698 12.5698 12.6889 12.6889 12.7669 12.7669 12.8645 12.8645 12.8739 12.8739 13.0947 13.0947 13.1048 13.1048 13.2258 13.2258 13.2499 13.2499 13.2758 13.2758 13.6228 13.6228 13.7809 13.7809 13.8752 13.8752 13.8965 13.8965 13.9487 13.9487 13.9583 13.9583 14.1012 14.1012 14.5323 14.5323 14.8654 14.8654 14.8795 14.8795 14.9237 14.9237 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 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 k = 0.0000 0.0000 0.2916 ( 15019 PWs) bands (ev): -78.4533 -78.4533 -78.4531 -78.4531 -78.4531 -78.4531 -78.4521 -78.4521 -78.4521 -78.4521 -78.4521 -78.4521 -45.3134 -45.3134 -45.3131 -45.3131 -45.3129 -45.3129 -45.3083 -45.3083 -45.3082 -45.3082 -45.3074 -45.3074 -31.8362 -31.8362 -31.8339 -31.8339 -31.8339 -31.8339 -31.8323 -31.8323 -31.8323 -31.8323 -31.8270 -31.8270 -31.7905 -31.7905 -31.7889 -31.7889 -31.7886 -31.7886 -31.7622 -31.7622 -31.7621 -31.7621 -31.7596 -31.7596 6.2430 6.2430 8.5220 8.5220 8.5395 8.5395 8.5494 8.5494 8.6883 8.6883 8.7207 8.7207 8.8151 8.8151 9.0339 9.0339 9.1676 9.1676 9.1902 9.1902 9.3006 9.3006 9.3985 9.3985 9.4053 9.4053 9.4383 9.4383 9.5163 9.5163 9.5728 9.5728 9.8608 9.8608 9.9445 9.9445 9.9858 9.9858 10.1214 10.1214 10.1605 10.1605 10.1814 10.1814 10.1931 10.1931 10.2675 10.2675 10.3415 10.3415 10.5671 10.5671 10.7160 10.7160 10.8172 10.8172 10.8536 10.8536 11.0564 11.0564 11.2185 11.2185 11.2931 11.2931 11.2984 11.2984 11.4208 11.4208 11.4909 11.4909 11.5762 11.5762 12.1760 12.1760 12.2442 12.2442 12.3161 12.3161 12.3635 12.3635 12.4038 12.4038 12.4830 12.4830 12.7061 12.7061 12.9811 12.9811 13.0485 13.0485 13.1023 13.1023 13.1763 13.1763 13.2756 13.2756 13.2894 13.2894 13.4674 13.4674 13.7516 13.7516 13.7684 13.7684 13.9124 13.9124 13.9697 13.9697 14.1177 14.1177 14.4443 14.4443 14.5089 14.5089 14.5479 14.5479 14.8115 14.8115 14.8377 14.8377 14.9027 14.9027 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0567 0.0567 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 0.5833 ( 15049 PWs) bands (ev): -78.4530 -78.4530 -78.4528 -78.4528 -78.4528 -78.4528 -78.4525 -78.4525 -78.4523 -78.4523 -78.4523 -78.4523 -45.3118 -45.3118 -45.3115 -45.3115 -45.3114 -45.3114 -45.3100 -45.3100 -45.3098 -45.3098 -45.3092 -45.3092 -31.8357 -31.8357 -31.8347 -31.8347 -31.8337 -31.8337 -31.8336 -31.8336 -31.8326 -31.8326 -31.8302 -31.8302 -31.7802 -31.7802 -31.7799 -31.7799 -31.7797 -31.7797 -31.7699 -31.7699 -31.7699 -31.7699 -31.7686 -31.7686 6.9806 6.9806 7.9372 7.9372 8.6017 8.6017 8.6702 8.6702 8.7577 8.7577 8.7588 8.7588 9.1239 9.1239 9.1673 9.1673 9.2271 9.2271 9.2488 9.2488 9.3864 9.3864 9.4094 9.4094 9.4994 9.4994 9.5504 9.5504 9.6831 9.6831 9.7299 9.7299 9.7601 9.7601 9.8426 9.8426 9.8998 9.8998 9.9516 9.9516 9.9591 9.9591 10.0168 10.0168 10.1276 10.1276 10.3779 10.3779 10.5702 10.5702 10.5937 10.5937 10.7083 10.7083 10.7133 10.7133 10.8038 10.8038 10.8143 10.8143 10.9501 10.9501 10.9989 10.9989 11.1032 11.1032 11.1100 11.1100 11.2916 11.2916 11.3514 11.3514 11.9729 11.9729 12.0097 12.0097 12.1948 12.1948 12.3176 12.3176 12.8422 12.8422 13.0659 13.0659 13.0687 13.0687 13.1586 13.1586 13.2112 13.2112 13.2495 13.2495 13.3645 13.3645 13.5112 13.5112 13.6296 13.6296 13.8607 13.8607 13.8974 13.8974 14.0709 14.0709 14.2377 14.2377 14.3728 14.3728 14.3766 14.3766 14.4088 14.4088 14.5280 14.5280 14.7657 14.7657 14.8322 14.8322 14.9303 14.9303 15.0062 15.0062 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 1.0000 1.0000 1.0000 1.0000 0.9914 0.9914 0.0024 0.0024 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 ( 15026 PWs) bands (ev): -78.4534 -78.4534 -78.4532 -78.4532 -78.4532 -78.4532 -78.4520 -78.4520 -78.4519 -78.4519 -78.4519 -78.4519 -45.3140 -45.3140 -45.3139 -45.3139 -45.3135 -45.3135 -45.3076 -45.3076 -45.3074 -45.3074 -45.3069 -45.3069 -31.8359 -31.8359 -31.8356 -31.8356 -31.8335 -31.8335 -31.8308 -31.8308 -31.8296 -31.8296 -31.8264 -31.8264 -31.7949 -31.7949 -31.7930 -31.7930 -31.7923 -31.7923 -31.7589 -31.7589 -31.7588 -31.7588 -31.7568 -31.7568 6.2375 6.2375 7.9234 7.9234 8.2463 8.2463 8.5836 8.5836 8.6671 8.6671 8.7797 8.7797 8.8780 8.8780 8.9115 8.9115 9.0115 9.0115 9.1420 9.1420 9.1977 9.1977 9.4099 9.4099 9.4438 9.4438 9.5608 9.5608 9.5977 9.5977 9.7049 9.7049 9.8448 9.8448 9.9309 9.9309 9.9684 9.9684 10.0364 10.0364 10.1709 10.1709 10.2908 10.2908 10.3801 10.3801 10.4730 10.4730 10.6240 10.6240 10.6603 10.6603 10.7514 10.7514 10.7765 10.7765 10.9345 10.9345 11.0253 11.0253 11.0687 11.0687 11.1501 11.1501 11.1995 11.1995 11.3659 11.3659 11.4174 11.4174 11.5193 11.5193 11.7821 11.7821 12.1931 12.1931 12.3085 12.3085 12.4206 12.4206 12.4966 12.4966 12.6328 12.6328 12.6416 12.6416 12.7693 12.7693 12.8655 12.8655 12.9347 12.9347 13.1763 13.1763 13.3054 13.3054 13.4517 13.4517 13.5636 13.5636 13.8411 13.8411 14.0488 14.0488 14.0907 14.0907 14.1183 14.1183 14.2172 14.2172 14.3171 14.3171 14.4225 14.4225 14.5776 14.5776 14.7340 14.7340 14.8219 14.8219 14.9308 14.9308 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.1607 0.1607 0.0001 0.0001 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 0.2916 ( 15029 PWs) bands (ev): -78.4533 -78.4533 -78.4531 -78.4531 -78.4531 -78.4531 -78.4521 -78.4521 -78.4521 -78.4521 -78.4520 -78.4520 -45.3134 -45.3134 -45.3133 -45.3133 -45.3129 -45.3129 -45.3082 -45.3082 -45.3080 -45.3080 -45.3076 -45.3076 -31.8358 -31.8358 -31.8355 -31.8355 -31.8337 -31.8337 -31.8319 -31.8319 -31.8306 -31.8306 -31.8281 -31.8281 -31.7906 -31.7906 -31.7891 -31.7891 -31.7885 -31.7885 -31.7619 -31.7619 -31.7617 -31.7617 -31.7601 -31.7601 6.4999 6.4999 8.0949 8.0949 8.3925 8.3925 8.6082 8.6082 8.6380 8.6380 8.7731 8.7731 8.9306 8.9306 8.9631 8.9631 9.0412 9.0412 9.1721 9.1721 9.2260 9.2260 9.3049 9.3049 9.4654 9.4654 9.5576 9.5576 9.5813 9.5813 9.6649 9.6649 9.8221 9.8221 9.9035 9.9035 9.9832 9.9832 10.0505 10.0505 10.1508 10.1508 10.2042 10.2042 10.3573 10.3573 10.4340 10.4340 10.4931 10.4931 10.6269 10.6269 10.6864 10.6864 10.7558 10.7558 10.8718 10.8718 10.9409 10.9409 11.0890 11.0890 11.2251 11.2251 11.2811 11.2811 11.3799 11.3799 11.4545 11.4545 11.5612 11.5612 11.7360 11.7360 12.0897 12.0897 12.2326 12.2326 12.3297 12.3297 12.4750 12.4750 12.5803 12.5803 12.7931 12.7931 12.9018 12.9018 12.9168 12.9168 13.0729 13.0729 13.2494 13.2494 13.3939 13.3939 13.5876 13.5876 13.6707 13.6707 13.8218 13.8218 13.9526 13.9526 14.0928 14.0928 14.1962 14.1962 14.3223 14.3223 14.4323 14.4323 14.6033 14.6033 14.6892 14.6892 14.7551 14.7551 14.9099 14.9099 15.0180 15.0180 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9305 0.9305 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 0.5833 ( 15015 PWs) bands (ev): -78.4529 -78.4529 -78.4528 -78.4528 -78.4528 -78.4528 -78.4524 -78.4524 -78.4524 -78.4524 -78.4523 -78.4523 -45.3117 -45.3117 -45.3117 -45.3117 -45.3114 -45.3114 -45.3098 -45.3098 -45.3095 -45.3095 -45.3094 -45.3094 -31.8355 -31.8355 -31.8351 -31.8351 -31.8338 -31.8338 -31.8335 -31.8335 -31.8318 -31.8318 -31.8308 -31.8308 -31.7805 -31.7805 -31.7799 -31.7799 -31.7794 -31.7794 -31.7699 -31.7699 -31.7694 -31.7694 -31.7689 -31.7689 7.2019 7.2019 8.0712 8.0712 8.4481 8.4481 8.6017 8.6017 8.6951 8.6951 8.7382 8.7382 9.0044 9.0044 9.0626 9.0626 9.1349 9.1349 9.2163 9.2163 9.2993 9.2993 9.3782 9.3782 9.4663 9.4663 9.5656 9.5656 9.5885 9.5885 9.6828 9.6828 9.7995 9.7995 9.8366 9.8366 9.9243 9.9243 10.0350 10.0350 10.0650 10.0650 10.1569 10.1569 10.2778 10.2778 10.3793 10.3793 10.5005 10.5005 10.5263 10.5263 10.6550 10.6550 10.7312 10.7312 10.7760 10.7760 10.8312 10.8312 10.9557 10.9557 11.0812 11.0812 11.1409 11.1409 11.2080 11.2080 11.3078 11.3078 11.4494 11.4494 11.8241 11.8241 11.9806 11.9806 12.0447 12.0447 12.2390 12.2390 12.7342 12.7342 12.8242 12.8242 13.0218 13.0218 13.2432 13.2432 13.2708 13.2708 13.3662 13.3662 13.4337 13.4337 13.5809 13.5809 13.7285 13.7285 13.7979 13.7979 13.9880 13.9880 14.0884 14.0884 14.2776 14.2776 14.3537 14.3537 14.4856 14.4856 14.5293 14.5293 14.6067 14.6067 14.7104 14.7104 14.9891 14.9891 15.0228 15.0228 15.1115 15.1115 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 1.0000 1.0000 0.9903 0.9903 0.4171 0.4171 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 = 0.0000-0.5774 0.0000 ( 15066 PWs) bands (ev): -78.4533 -78.4533 -78.4533 -78.4533 -78.4533 -78.4533 -78.4520 -78.4520 -78.4520 -78.4520 -78.4519 -78.4519 -45.3142 -45.3142 -45.3139 -45.3139 -45.3134 -45.3134 -45.3075 -45.3075 -45.3074 -45.3074 -45.3072 -45.3072 -31.8365 -31.8365 -31.8356 -31.8356 -31.8330 -31.8330 -31.8297 -31.8297 -31.8291 -31.8291 -31.8280 -31.8280 -31.7948 -31.7948 -31.7935 -31.7935 -31.7920 -31.7920 -31.7584 -31.7584 -31.7582 -31.7582 -31.7578 -31.7578 6.8113 6.8113 7.1754 7.1754 8.1589 8.1589 8.4380 8.4380 8.6027 8.6027 8.8176 8.8176 8.9113 8.9113 8.9688 8.9688 9.0490 9.0490 9.1564 9.1564 9.3315 9.3315 9.3837 9.3837 9.5820 9.5820 9.6652 9.6652 9.7057 9.7057 9.7733 9.7733 9.8407 9.8407 9.8669 9.8669 9.9818 9.9818 10.0653 10.0653 10.1938 10.1938 10.2150 10.2150 10.3272 10.3272 10.4503 10.4503 10.5171 10.5171 10.5600 10.5600 10.6352 10.6352 10.7199 10.7199 10.8482 10.8482 10.8913 10.8913 11.0191 11.0191 11.1473 11.1473 11.1767 11.1767 11.2191 11.2191 11.4411 11.4411 11.5727 11.5727 11.6866 11.6866 12.1452 12.1452 12.3636 12.3636 12.4203 12.4203 12.4864 12.4864 12.5460 12.5460 12.6100 12.6100 12.6780 12.6780 13.0167 13.0167 13.1453 13.1453 13.2165 13.2165 13.3313 13.3313 13.5679 13.5679 13.7178 13.7178 14.0287 14.0287 14.0596 14.0596 14.2712 14.2712 14.2959 14.2959 14.3958 14.3958 14.5607 14.5607 14.6583 14.6583 14.7808 14.7808 14.8304 14.8304 14.8994 14.8994 14.9931 14.9931 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 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 0.2916 ( 15028 PWs) bands (ev): -78.4532 -78.4532 -78.4531 -78.4531 -78.4531 -78.4531 -78.4521 -78.4521 -78.4521 -78.4521 -78.4520 -78.4520 -45.3136 -45.3136 -45.3133 -45.3133 -45.3128 -45.3128 -45.3082 -45.3082 -45.3079 -45.3079 -45.3077 -45.3077 -31.8363 -31.8363 -31.8356 -31.8356 -31.8331 -31.8331 -31.8309 -31.8309 -31.8303 -31.8303 -31.8293 -31.8293 -31.7906 -31.7906 -31.7894 -31.7894 -31.7881 -31.7881 -31.7614 -31.7614 -31.7612 -31.7612 -31.7611 -31.7611 7.0528 7.0528 7.3904 7.3904 8.3157 8.3157 8.5230 8.5230 8.6150 8.6150 8.8831 8.8831 8.9177 8.9177 8.9979 8.9979 9.0414 9.0414 9.1017 9.1017 9.1686 9.1686 9.4210 9.4210 9.5141 9.5141 9.5457 9.5457 9.6052 9.6052 9.7146 9.7146 9.7915 9.7915 9.8433 9.8433 9.9723 9.9723 10.0945 10.0945 10.2125 10.2125 10.2371 10.2371 10.4134 10.4134 10.4375 10.4375 10.5442 10.5442 10.5946 10.5946 10.7137 10.7137 10.7430 10.7430 10.8008 10.8008 10.8900 10.8900 11.0144 11.0144 11.1275 11.1275 11.2759 11.2759 11.2824 11.2824 11.4438 11.4438 11.5153 11.5153 11.7407 11.7407 11.9128 11.9128 12.1524 12.1524 12.2785 12.2785 12.4675 12.4675 12.6591 12.6591 12.7241 12.7241 12.8490 12.8490 13.0977 13.0977 13.2335 13.2335 13.4389 13.4389 13.4738 13.4738 13.5118 13.5118 13.6052 13.6052 13.9650 13.9650 14.1011 14.1011 14.2373 14.2373 14.2971 14.2971 14.4334 14.4334 14.4961 14.4961 14.6520 14.6520 14.8204 14.8204 14.9328 14.9328 14.9677 14.9677 15.0812 15.0812 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 1.0000 1.0000 1.0000 1.0000 0.3292 0.3291 0.0363 0.0363 0.0023 0.0023 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 0.5833 ( 15012 PWs) bands (ev): -78.4528 -78.4528 -78.4528 -78.4528 -78.4528 -78.4528 -78.4524 -78.4524 -78.4524 -78.4524 -78.4524 -78.4524 -45.3120 -45.3120 -45.3117 -45.3117 -45.3112 -45.3112 -45.3098 -45.3098 -45.3096 -45.3096 -45.3092 -45.3092 -31.8356 -31.8356 -31.8353 -31.8353 -31.8337 -31.8337 -31.8329 -31.8329 -31.8319 -31.8319 -31.8313 -31.8313 -31.7808 -31.7808 -31.7799 -31.7799 -31.7791 -31.7791 -31.7698 -31.7698 -31.7694 -31.7694 -31.7690 -31.7690 7.6838 7.6838 7.9081 7.9081 8.3783 8.3783 8.4257 8.4257 8.6303 8.6303 8.6567 8.6567 8.9984 8.9984 9.0459 9.0459 9.0870 9.0870 9.1766 9.1766 9.2902 9.2902 9.3196 9.3196 9.3862 9.3862 9.4766 9.4766 9.5302 9.5302 9.6061 9.6061 9.8040 9.8040 9.8779 9.8779 9.9789 9.9789 10.1274 10.1274 10.2058 10.2058 10.2389 10.2389 10.2873 10.2873 10.3478 10.3478 10.4821 10.4821 10.5865 10.5865 10.6459 10.6459 10.7186 10.7186 10.7857 10.7857 10.9339 10.9339 10.9853 10.9853 11.0877 11.0877 11.1218 11.1218 11.1925 11.1925 11.2995 11.2995 11.5246 11.5246 11.7423 11.7423 11.9244 11.9244 12.0356 12.0356 12.2424 12.2424 12.4829 12.4829 12.6856 12.6856 13.0338 13.0338 13.1385 13.1385 13.2946 13.2946 13.3759 13.3759 13.5719 13.5719 13.7338 13.7338 13.8567 13.8567 13.9125 13.9125 14.0301 14.0301 14.1757 14.1757 14.2213 14.2213 14.3432 14.3432 14.4183 14.4183 14.5449 14.5449 14.6325 14.6325 14.7257 14.7258 15.0857 15.0857 15.1970 15.1970 15.2163 15.2163 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 0.9999 0.9999 0.9805 0.9805 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 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 15034 PWs) bands (ev): -78.4533 -78.4533 -78.4533 -78.4533 -78.4533 -78.4533 -78.4521 -78.4521 -78.4519 -78.4519 -78.4519 -78.4519 -45.3141 -45.3141 -45.3139 -45.3139 -45.3133 -45.3133 -45.3077 -45.3077 -45.3072 -45.3072 -45.3071 -45.3071 -31.8363 -31.8363 -31.8357 -31.8357 -31.8330 -31.8330 -31.8305 -31.8305 -31.8284 -31.8284 -31.8279 -31.8279 -31.7947 -31.7947 -31.7937 -31.7937 -31.7919 -31.7919 -31.7585 -31.7585 -31.7583 -31.7583 -31.7576 -31.7576 6.7164 6.7164 7.4657 7.4657 7.8461 7.8461 8.4332 8.4332 8.5932 8.5932 8.7591 8.7591 9.0022 9.0022 9.0444 9.0444 9.1601 9.1601 9.2517 9.2517 9.3241 9.3241 9.4243 9.4243 9.4705 9.4705 9.6260 9.6260 9.6851 9.6851 9.7328 9.7328 9.7981 9.7981 9.9036 9.9036 9.9577 9.9577 10.0660 10.0660 10.1505 10.1505 10.3052 10.3052 10.3841 10.3841 10.4821 10.4821 10.5148 10.5148 10.5672 10.5672 10.6690 10.6690 10.7119 10.7119 10.7706 10.7706 10.8579 10.8579 10.8983 10.8983 11.0226 11.0226 11.0541 11.0541 11.2073 11.2073 11.4799 11.4799 11.5351 11.5351 11.9931 11.9931 12.2826 12.2826 12.3634 12.3634 12.4339 12.4339 12.5015 12.5015 12.5922 12.5922 12.6475 12.6475 12.8107 12.8107 13.0295 13.0295 13.0898 13.0898 13.1880 13.1880 13.2348 13.2348 13.5849 13.5849 13.7392 13.7392 13.8691 13.8691 14.0181 14.0181 14.2247 14.2247 14.3370 14.3370 14.4885 14.4885 14.5154 14.5154 14.6485 14.6485 14.6862 14.6862 14.8114 14.8114 14.9300 14.9300 14.9906 14.9906 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 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 = 0.2500 0.4330 0.2916 ( 15034 PWs) bands (ev): -78.4532 -78.4532 -78.4531 -78.4531 -78.4531 -78.4531 -78.4522 -78.4522 -78.4520 -78.4520 -78.4520 -78.4520 -45.3135 -45.3135 -45.3133 -45.3133 -45.3127 -45.3127 -45.3083 -45.3083 -45.3079 -45.3079 -45.3077 -45.3077 -31.8361 -31.8361 -31.8355 -31.8355 -31.8332 -31.8332 -31.8316 -31.8316 -31.8296 -31.8296 -31.8294 -31.8294 -31.7905 -31.7905 -31.7896 -31.7896 -31.7880 -31.7880 -31.7616 -31.7616 -31.7612 -31.7612 -31.7609 -31.7609 6.9594 6.9594 7.6672 7.6672 8.0241 8.0241 8.4918 8.4918 8.6825 8.6825 8.8144 8.8144 8.9438 8.9438 9.0015 9.0015 9.1035 9.1035 9.2056 9.2056 9.2745 9.2745 9.3750 9.3750 9.4365 9.4365 9.5571 9.5571 9.6169 9.6169 9.6638 9.6638 9.7739 9.7739 9.8964 9.8964 9.9798 9.9798 10.0566 10.0566 10.2119 10.2119 10.3079 10.3079 10.3880 10.3880 10.4486 10.4486 10.4915 10.4915 10.5588 10.5588 10.6645 10.6645 10.7173 10.7173 10.8096 10.8096 10.8432 10.8432 10.9605 10.9605 11.1466 11.1466 11.2173 11.2173 11.2809 11.2809 11.3705 11.3705 11.6400 11.6400 11.8937 11.8937 12.0551 12.0551 12.1858 12.1858 12.2903 12.2903 12.4565 12.4565 12.6749 12.6749 12.7425 12.7425 12.8543 12.8543 13.0602 13.0602 13.2937 13.2937 13.3316 13.3316 13.4482 13.4482 13.5291 13.5291 13.7052 13.7052 13.7605 13.7605 14.0152 14.0152 14.1786 14.1786 14.3260 14.3260 14.4877 14.4877 14.5237 14.5237 14.7291 14.7291 14.8517 14.8517 14.9276 14.9276 14.9948 14.9948 15.0970 15.0972 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 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.1985 0.1985 0.0006 0.0006 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 0.5833 ( 15013 PWs) bands (ev): -78.4528 -78.4528 -78.4528 -78.4528 -78.4528 -78.4528 -78.4525 -78.4525 -78.4524 -78.4524 -78.4523 -78.4523 -45.3119 -45.3119 -45.3117 -45.3117 -45.3112 -45.3112 -45.3099 -45.3099 -45.3096 -45.3096 -45.3092 -45.3092 -31.8357 -31.8357 -31.8351 -31.8351 -31.8339 -31.8339 -31.8329 -31.8329 -31.8318 -31.8318 -31.8313 -31.8313 -31.7807 -31.7807 -31.7802 -31.7802 -31.7790 -31.7790 -31.7699 -31.7699 -31.7695 -31.7695 -31.7689 -31.7689 7.5914 7.5914 8.1413 8.1413 8.3041 8.3041 8.4145 8.4145 8.5633 8.5633 8.6545 8.6545 8.9641 8.9641 9.0572 9.0572 9.0801 9.0801 9.1998 9.1998 9.2755 9.2755 9.3263 9.3263 9.3947 9.3947 9.5179 9.5179 9.5687 9.5687 9.6520 9.6520 9.7054 9.7054 9.7999 9.7999 10.0154 10.0154 10.1553 10.1553 10.2060 10.2060 10.2518 10.2518 10.3121 10.3121 10.3487 10.3487 10.4474 10.4474 10.5948 10.5948 10.6337 10.6337 10.6903 10.6903 10.7628 10.7628 10.9051 10.9051 10.9887 10.9887 11.0388 11.0388 11.1302 11.1302 11.2761 11.2761 11.3109 11.3109 11.5262 11.5262 11.8115 11.8115 11.9665 11.9665 12.0896 12.0896 12.1599 12.1599 12.3713 12.3713 12.7653 12.7653 12.9746 12.9746 13.2735 13.2735 13.3611 13.3611 13.4365 13.4365 13.4976 13.4976 13.6086 13.6086 13.7610 13.7610 13.9171 13.9171 14.0725 14.0725 14.1801 14.1801 14.2550 14.2550 14.3618 14.3618 14.4691 14.4691 14.4988 14.4988 14.6772 14.6772 14.8065 14.8065 14.9378 14.9378 15.0463 15.0463 15.0937 15.0937 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 0.9933 0.9933 0.3680 0.3680 0.0065 0.0065 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 the Fermi energy is 13.4292 ev ! total energy = -1450.24118468 Ry Harris-Foulkes estimate = -1450.24118468 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -671.67882478 Ry hartree contribution = 397.88348703 Ry xc contribution = -294.65172735 Ry ewald contribution = -881.79323276 Ry smearing contrib. (-TS) = -0.00088681 Ry convergence has been achieved in 13 iterations Writing output data file Zr5Ir3.save init_run : 7.03s CPU 7.22s WALL ( 1 calls) electrons : 232.24s CPU 234.06s WALL ( 1 calls) Called by init_run: wfcinit : 6.68s CPU 6.80s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 208.20s CPU 209.74s WALL ( 13 calls) sum_band : 22.55s CPU 22.77s WALL ( 13 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.11s CPU 0.12s WALL ( 14 calls) newd : 1.21s CPU 1.25s WALL ( 14 calls) mix_rho : 0.15s CPU 0.15s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.20s WALL ( 324 calls) cegterg : 205.27s CPU 206.73s WALL ( 156 calls) Called by sum_band: sum_band:bec : 1.26s CPU 1.25s WALL ( 156 calls) addusdens : 0.51s CPU 0.52s WALL ( 13 calls) Called by *egterg: h_psi : 120.72s CPU 122.02s WALL ( 820 calls) s_psi : 7.45s CPU 7.48s WALL ( 820 calls) g_psi : 0.16s CPU 0.14s WALL ( 652 calls) cdiaghg : 59.60s CPU 59.83s WALL ( 808 calls) cegterg:over : 9.60s CPU 9.65s WALL ( 652 calls) cegterg:upda : 6.12s CPU 6.18s WALL ( 652 calls) cegterg:last : 2.98s CPU 2.93s WALL ( 179 calls) cdiaghg:chol : 2.54s CPU 2.60s WALL ( 808 calls) cdiaghg:inve : 2.11s CPU 2.11s WALL ( 808 calls) cdiaghg:para : 4.36s CPU 4.41s WALL ( 1616 calls) Called by h_psi: h_psi:vloc : 104.34s CPU 105.56s WALL ( 820 calls) h_psi:vnl : 16.17s CPU 16.21s WALL ( 820 calls) add_vuspsi : 7.75s CPU 7.78s WALL ( 820 calls) General routines calbec : 11.13s CPU 11.16s WALL ( 976 calls) fft : 0.39s CPU 0.40s WALL ( 418 calls) ffts : 0.07s CPU 0.06s WALL ( 108 calls) fftw : 118.16s CPU 119.51s WALL ( 379292 calls) interpolate : 0.14s CPU 0.14s WALL ( 108 calls) Parallel routines fft_scatter : 78.79s CPU 79.98s WALL ( 379818 calls) PWSCF : 4m 8.71s CPU 4m12.79s WALL This run was terminated on: 5:37:54 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=