Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:10:27 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 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 57 57 16 3529 3529 510 Max 58 58 17 3542 3542 516 Sum 2077 2077 583 127243 127243 18487 bravais-lattice index = 14 lattice parameter (alat) = 9.7208 a.u. unit-cell volume = 1315.0804 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 80.0000 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)= 9.720750 celldm(2)= 1.000000 celldm(3)= 1.653188 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.653188 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.604892 ) 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 Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Ru 16.00 101.07000 Ru( 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 ) ( -0.8265941 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8265941 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8265941 ) 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 ) ( -0.8265941 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8265941 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8265941 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8265941 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8265941 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8265941 ) 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 ) ( 0.8265941 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8265941 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8265941 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2016306), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2016306), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2016306), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2016306), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2016306), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2016306), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2016306), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 127243 G-vectors FFT dimensions: ( 60, 60, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.38 Mb ( 906, 172) NL pseudopotentials 2.32 Mb ( 453, 336) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3536) G-vector shells 0.01 Mb ( 1708) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.51 Mb ( 906, 688) Each subspace H/S matrix 0.45 Mb ( 172, 172) Each matrix 1.76 Mb ( 336, 2, 172) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 143.98514, renormalised to 144.00000 Starting wfc are 232 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 63.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 22.1 secs total energy = -1541.26371647 Ry Harris-Foulkes estimate = -1547.31877413 Ry estimated scf accuracy < 7.36977213 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-03, avg # of iterations = 4.4 total cpu time spent up to now is 46.6 secs total energy = -1542.12385599 Ry Harris-Foulkes estimate = -1557.17696004 Ry estimated scf accuracy < 45.33263217 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-03, avg # of iterations = 3.9 total cpu time spent up to now is 63.6 secs total energy = -1546.24945006 Ry Harris-Foulkes estimate = -1546.30024377 Ry estimated scf accuracy < 2.17530960 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-03, avg # of iterations = 2.1 total cpu time spent up to now is 74.8 secs total energy = -1546.04777685 Ry Harris-Foulkes estimate = -1546.30143633 Ry estimated scf accuracy < 1.80076550 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-03, avg # of iterations = 3.4 total cpu time spent up to now is 87.5 secs total energy = -1545.89337923 Ry Harris-Foulkes estimate = -1546.27422050 Ry estimated scf accuracy < 2.48066446 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-03, avg # of iterations = 1.9 total cpu time spent up to now is 98.9 secs total energy = -1546.06944663 Ry Harris-Foulkes estimate = -1546.09679953 Ry estimated scf accuracy < 0.09637260 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-05, avg # of iterations = 5.6 total cpu time spent up to now is 123.9 secs total energy = -1546.10922411 Ry Harris-Foulkes estimate = -1546.12412133 Ry estimated scf accuracy < 0.08322869 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-05, avg # of iterations = 1.4 total cpu time spent up to now is 134.7 secs total energy = -1546.11583600 Ry Harris-Foulkes estimate = -1546.11852594 Ry estimated scf accuracy < 0.01265455 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.79E-06, avg # of iterations = 2.6 total cpu time spent up to now is 147.1 secs total energy = -1546.11721439 Ry Harris-Foulkes estimate = -1546.11715496 Ry estimated scf accuracy < 0.00253941 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-06, avg # of iterations = 5.7 total cpu time spent up to now is 165.5 secs total energy = -1546.11620074 Ry Harris-Foulkes estimate = -1546.11779246 Ry estimated scf accuracy < 0.00913271 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-06, avg # of iterations = 2.7 total cpu time spent up to now is 177.9 secs total energy = -1546.11674804 Ry Harris-Foulkes estimate = -1546.11678773 Ry estimated scf accuracy < 0.00036517 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-07, avg # of iterations = 3.9 total cpu time spent up to now is 191.8 secs total energy = -1546.11678390 Ry Harris-Foulkes estimate = -1546.11679236 Ry estimated scf accuracy < 0.00007739 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-08, avg # of iterations = 3.6 total cpu time spent up to now is 205.4 secs total energy = -1546.11678501 Ry Harris-Foulkes estimate = -1546.11679116 Ry estimated scf accuracy < 0.00006350 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-08, avg # of iterations = 1.0 total cpu time spent up to now is 215.8 secs total energy = -1546.11678393 Ry Harris-Foulkes estimate = -1546.11678680 Ry estimated scf accuracy < 0.00002091 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-08, avg # of iterations = 4.0 total cpu time spent up to now is 229.4 secs total energy = -1546.11678649 Ry Harris-Foulkes estimate = -1546.11678656 Ry estimated scf accuracy < 0.00000032 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-10, avg # of iterations = 5.5 total cpu time spent up to now is 251.9 secs total energy = -1546.11678690 Ry Harris-Foulkes estimate = -1546.11678692 Ry estimated scf accuracy < 0.00000010 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-11, avg # of iterations = 1.0 total cpu time spent up to now is 262.3 secs total energy = -1546.11678690 Ry Harris-Foulkes estimate = -1546.11678691 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-11, avg # of iterations = 3.0 total cpu time spent up to now is 274.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15891 PWs) bands (ev): -54.3250 -54.3250 -54.2973 -54.2973 -54.1330 -54.1330 -54.1330 -54.1330 -54.1330 -54.1330 -54.1330 -54.1330 -54.1112 -54.1112 -54.0829 -54.0829 -26.9911 -26.9911 -26.9674 -26.9674 -26.9042 -26.9042 -26.8977 -26.8977 -26.8362 -26.8362 -26.7275 -26.7275 -26.6012 -26.6012 -26.4931 -26.4931 -24.0449 -24.0449 -24.0401 -24.0401 -23.8689 -23.8689 -23.8642 -23.8642 -23.8304 -23.8304 -23.7995 -23.7995 -23.6449 -23.6449 -23.5890 -23.5890 -23.4864 -23.4864 -23.4829 -23.4829 -23.3544 -23.3544 -23.3319 -23.3319 -23.2905 -23.2905 -23.2092 -23.2092 -23.1815 -23.1815 -23.1535 -23.1535 10.2618 10.2618 11.2678 11.2678 11.3421 11.3421 11.7758 11.7758 12.4528 12.4528 12.4683 12.4683 12.5524 12.5524 12.7993 12.7993 12.8747 12.8747 12.8960 12.8960 12.9573 12.9573 13.1089 13.1089 13.1119 13.1119 13.3133 13.3133 13.5413 13.5413 13.5578 13.5578 13.8436 13.8436 13.8886 13.8886 14.3784 14.3784 14.5355 14.5355 14.5701 14.5701 14.6083 14.6083 14.6251 14.6251 15.4313 15.4313 15.4584 15.4584 15.7538 15.7538 16.5409 16.5409 16.5940 16.5940 16.6433 16.6433 16.7463 16.7463 16.7791 16.7791 16.7819 16.7819 16.9061 16.9061 16.9501 16.9501 16.9966 16.9966 17.0491 17.0491 17.0921 17.0921 17.2244 17.2244 17.2269 17.2269 17.2325 17.2325 17.3126 17.3126 17.4985 17.4985 17.5623 17.5623 17.5774 17.5774 17.6276 17.6276 18.0514 18.0514 18.0931 18.0931 18.7381 18.7381 18.7735 18.7735 18.8602 18.8602 19.2059 19.2059 19.2111 19.2111 19.6558 19.6558 19.7441 19.7441 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 0.9760 0.9760 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2016 ( 15862 PWs) bands (ev): -54.3187 -54.3187 -54.3049 -54.3049 -54.1330 -54.1330 -54.1330 -54.1330 -54.1330 -54.1330 -54.1330 -54.1330 -54.1034 -54.1034 -54.0893 -54.0893 -26.9859 -26.9859 -26.9743 -26.9743 -26.9025 -26.9025 -26.8993 -26.8993 -26.8149 -26.8149 -26.7644 -26.7644 -26.5636 -26.5636 -26.5132 -26.5132 -24.0452 -24.0452 -24.0431 -24.0431 -23.8672 -23.8672 -23.8644 -23.8644 -23.7887 -23.7887 -23.7719 -23.7719 -23.7011 -23.7011 -23.6835 -23.6835 -23.4304 -23.4304 -23.4074 -23.4074 -23.3612 -23.3612 -23.3598 -23.3598 -23.2784 -23.2784 -23.2351 -23.2351 -23.1741 -23.1741 -23.1602 -23.1602 10.5290 10.5290 11.0410 11.0410 11.3605 11.3605 11.7905 11.7905 12.2043 12.2043 12.4986 12.4986 12.5233 12.5233 12.5383 12.5383 12.7008 12.7008 12.7157 12.7157 13.0790 13.0790 13.3243 13.3243 13.3386 13.3386 13.3635 13.3635 13.6177 13.6177 13.6294 13.6294 13.7184 13.7184 13.7448 13.7448 14.0471 14.0471 14.0509 14.0509 15.2638 15.2638 15.2901 15.2901 15.2994 15.2994 15.6580 15.6580 15.6903 15.6903 15.9059 15.9059 16.1349 16.1349 16.1445 16.1445 16.1895 16.1895 16.2976 16.2976 16.3750 16.3750 16.7253 16.7253 16.8592 16.8592 16.9735 16.9735 16.9761 16.9761 17.0278 17.0278 17.0879 17.0879 17.1702 17.1702 17.1892 17.1892 17.2080 17.2080 17.2486 17.2486 17.3151 17.3151 17.7330 17.7330 17.7719 17.7719 18.2149 18.2149 18.3700 18.3700 18.3714 18.3714 18.7337 18.7337 18.7390 18.7390 19.1108 19.1108 19.1407 19.1407 19.5516 19.5516 19.7079 19.7079 19.7917 19.7917 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 0.9998 0.9998 0.9712 0.9712 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 15864 PWs) bands (ev): -54.3151 -54.3151 -54.2882 -54.2882 -54.1494 -54.1494 -54.1423 -54.1423 -54.1330 -54.1330 -54.1330 -54.1330 -54.1112 -54.1112 -54.0766 -54.0766 -26.9717 -26.9717 -26.9556 -26.9556 -26.8991 -26.8991 -26.8925 -26.8925 -26.8185 -26.8185 -26.7278 -26.7278 -26.6166 -26.6166 -26.5075 -26.5075 -24.0297 -24.0297 -24.0228 -24.0228 -23.8545 -23.8545 -23.8431 -23.8431 -23.8282 -23.8282 -23.7867 -23.7867 -23.6344 -23.6344 -23.5883 -23.5883 -23.5058 -23.5058 -23.4816 -23.4816 -23.3860 -23.3860 -23.3266 -23.3266 -23.3080 -23.3080 -23.2384 -23.2384 -23.2034 -23.2034 -23.1830 -23.1830 10.5502 10.5502 11.4985 11.4985 11.6084 11.6084 11.8908 11.8908 12.4587 12.4587 12.6414 12.6414 12.6917 12.6917 12.7853 12.7853 12.9346 12.9346 12.9873 12.9873 13.1230 13.1230 13.1569 13.1569 13.1777 13.1777 13.3907 13.3907 13.5476 13.5476 13.6233 13.6233 13.9932 13.9932 14.0455 14.0455 14.4195 14.4195 14.5296 14.5296 14.5462 14.5462 14.6068 14.6068 14.6697 14.6697 15.2971 15.2971 15.4061 15.4061 15.5173 15.5173 15.7789 15.7789 16.0354 16.0354 16.2255 16.2255 16.2844 16.2844 16.4091 16.4091 16.5958 16.5958 16.6361 16.6361 16.7424 16.7424 16.8248 16.8248 17.1039 17.1039 17.1469 17.1469 17.1904 17.1904 17.2253 17.2253 17.4459 17.4459 17.5019 17.5019 17.6181 17.6181 17.6458 17.6458 17.8790 17.8790 18.0419 18.0419 18.2100 18.2100 18.3855 18.3855 18.5947 18.5947 18.6309 18.6309 18.7950 18.7950 19.2077 19.2077 19.3222 19.3222 19.3911 19.3911 19.5774 19.5774 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 0.0023 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2016 ( 15878 PWs) bands (ev): -54.3089 -54.3089 -54.2955 -54.2955 -54.1485 -54.1485 -54.1454 -54.1454 -54.1330 -54.1330 -54.1330 -54.1330 -54.1005 -54.1005 -54.0838 -54.0838 -26.9680 -26.9680 -26.9601 -26.9601 -26.8959 -26.8959 -26.8929 -26.8929 -26.8042 -26.8042 -26.7627 -26.7627 -26.5781 -26.5781 -26.5276 -26.5276 -24.0291 -24.0291 -24.0256 -24.0256 -23.8508 -23.8508 -23.8461 -23.8461 -23.7892 -23.7892 -23.7616 -23.7616 -23.6914 -23.6914 -23.6800 -23.6800 -23.4460 -23.4460 -23.4120 -23.4120 -23.3938 -23.3938 -23.3460 -23.3460 -23.2996 -23.2996 -23.2572 -23.2572 -23.2029 -23.2029 -23.1892 -23.1892 10.8045 10.8045 11.2880 11.2880 11.5842 11.5842 11.9742 11.9742 12.3455 12.3455 12.5119 12.5119 12.6268 12.6268 12.7199 12.7199 12.8078 12.8078 12.9075 12.9075 13.0656 13.0656 13.2330 13.2330 13.4324 13.4324 13.4626 13.4626 13.6204 13.6204 13.7183 13.7183 13.7989 13.7989 13.8277 13.8277 13.9584 13.9584 14.0847 14.0847 15.1880 15.1880 15.2682 15.2682 15.3248 15.3248 15.5049 15.5049 15.5470 15.5470 15.6326 15.6326 15.8051 15.8051 15.9566 15.9566 16.0760 16.0760 16.1634 16.1634 16.2317 16.2317 16.4966 16.4966 16.5525 16.5525 16.6235 16.6235 16.7534 16.7534 16.8304 16.8304 16.8896 16.8896 17.0305 17.0305 17.2902 17.2902 17.3962 17.3962 17.4063 17.4063 17.5638 17.5638 17.7839 17.7839 17.9091 17.9091 18.0570 18.0570 18.3479 18.3479 18.4082 18.4082 18.4671 18.4671 18.8227 18.8227 19.1648 19.1648 19.2670 19.2670 19.3510 19.3510 19.4909 19.4909 19.5821 19.5821 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 0.9953 0.9953 0.0802 0.0802 0.0398 0.0398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 15906 PWs) bands (ev): -54.2892 -54.2892 -54.2651 -54.2651 -54.1833 -54.1833 -54.1659 -54.1659 -54.1331 -54.1331 -54.1330 -54.1330 -54.1111 -54.1111 -54.0689 -54.0689 -26.9424 -26.9424 -26.9321 -26.9321 -26.9026 -26.9026 -26.8485 -26.8485 -26.7728 -26.7728 -26.7288 -26.7288 -26.6591 -26.6591 -26.5457 -26.5457 -24.0157 -24.0157 -23.9705 -23.9705 -23.8572 -23.8572 -23.8022 -23.8022 -23.7649 -23.7649 -23.7312 -23.7312 -23.6196 -23.6196 -23.5856 -23.5856 -23.5411 -23.5411 -23.4877 -23.4877 -23.4577 -23.4577 -23.3963 -23.3963 -23.3220 -23.3220 -23.3045 -23.3045 -23.2717 -23.2717 -23.1906 -23.1906 11.2851 11.2851 12.0497 12.0497 12.0965 12.0965 12.2237 12.2237 12.5558 12.5558 12.6920 12.6920 12.8625 12.8625 13.0308 13.0308 13.2117 13.2117 13.2398 13.2398 13.3569 13.3569 13.3700 13.3700 13.4019 13.4019 13.6905 13.6905 13.7990 13.7990 13.9758 13.9758 14.0441 14.0441 14.3887 14.3887 14.5009 14.5009 14.5429 14.5429 14.6077 14.6077 14.6292 14.6292 14.8140 14.8140 14.8451 14.8451 14.8786 14.8786 14.9357 14.9357 15.2464 15.2464 15.2667 15.2667 15.4107 15.4107 15.6956 15.6956 15.7461 15.7461 15.8111 15.8111 16.0451 16.0451 16.4460 16.4460 16.6006 16.6006 16.9433 16.9433 17.1377 17.1377 17.2201 17.2201 17.2900 17.2900 17.3426 17.3426 17.4219 17.4219 17.5916 17.5916 17.8393 17.8393 18.0160 18.0160 18.1098 18.1098 18.2436 18.2436 18.3530 18.3530 18.3798 18.3798 18.4270 18.4270 18.8501 18.8501 18.9438 18.9438 19.2365 19.2365 19.3543 19.3543 19.6585 19.6585 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 0.9953 0.9953 0.8174 0.8174 0.0130 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.2016 ( 15895 PWs) bands (ev): -54.2835 -54.2835 -54.2714 -54.2714 -54.1809 -54.1809 -54.1731 -54.1731 -54.1331 -54.1331 -54.1330 -54.1330 -54.0975 -54.0975 -54.0773 -54.0773 -26.9396 -26.9396 -26.9344 -26.9344 -26.8897 -26.8897 -26.8618 -26.8618 -26.7698 -26.7698 -26.7537 -26.7537 -26.6171 -26.6171 -26.5658 -26.5658 -24.0054 -24.0054 -23.9835 -23.9835 -23.8336 -23.8336 -23.8050 -23.8050 -23.7521 -23.7521 -23.7139 -23.7139 -23.6850 -23.6850 -23.6504 -23.6504 -23.4919 -23.4919 -23.4636 -23.4636 -23.4248 -23.4248 -23.3788 -23.3788 -23.3571 -23.3571 -23.3119 -23.3119 -23.2520 -23.2520 -23.2094 -23.2094 11.4760 11.4760 11.8054 11.8054 12.1571 12.1571 12.3523 12.3523 12.5721 12.5721 12.7388 12.7388 12.8284 12.8284 12.9747 12.9747 13.1130 13.1130 13.1417 13.1417 13.2304 13.2304 13.3273 13.3273 13.6374 13.6374 13.6882 13.6882 13.7726 13.7726 13.9327 13.9327 13.9809 13.9809 14.0374 14.0374 14.1353 14.1353 14.2529 14.2529 14.6438 14.6438 14.8753 14.8753 14.9632 14.9632 15.0109 15.0109 15.0799 15.0799 15.2019 15.2019 15.3094 15.3094 15.3921 15.3921 15.7725 15.7725 15.8228 15.8228 15.9493 15.9493 16.0157 16.0157 16.1991 16.1991 16.4327 16.4327 16.4872 16.4872 16.5873 16.5873 16.8309 16.8309 16.9000 16.9000 16.9815 16.9815 17.0420 17.0420 17.4862 17.4862 17.6956 17.6956 17.7764 17.7764 18.1211 18.1211 18.1525 18.1525 18.2080 18.2080 18.3051 18.3051 18.4391 18.4391 18.5406 18.5406 18.8836 18.8836 18.9163 18.9163 19.2281 19.2281 19.3852 19.3852 19.4830 19.4830 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 0.0001 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 15878 PWs) bands (ev): -54.2682 -54.2682 -54.2478 -54.2478 -54.2072 -54.2072 -54.1836 -54.1836 -54.1331 -54.1331 -54.1331 -54.1331 -54.1111 -54.1111 -54.0662 -54.0662 -26.9336 -26.9336 -26.9179 -26.9179 -26.9071 -26.9071 -26.8010 -26.8010 -26.7483 -26.7483 -26.7286 -26.7286 -26.6915 -26.6915 -26.5746 -26.5746 -24.0120 -24.0120 -23.9343 -23.9343 -23.8699 -23.8699 -23.7827 -23.7827 -23.7000 -23.7000 -23.6514 -23.6514 -23.6139 -23.6139 -23.5801 -23.5801 -23.5673 -23.5673 -23.5316 -23.5316 -23.5172 -23.5172 -23.4533 -23.4533 -23.3521 -23.3521 -23.3222 -23.3222 -23.2884 -23.2884 -23.1908 -23.1908 11.7891 11.7891 12.1046 12.1046 12.3697 12.3697 12.6712 12.6712 12.8607 12.8607 12.8618 12.8618 12.8630 12.8630 13.2131 13.2131 13.2265 13.2265 13.3450 13.3450 13.4138 13.4138 13.4978 13.4978 13.5080 13.5080 13.8750 13.8750 13.9988 13.9988 14.0832 14.0832 14.1517 14.1517 14.4878 14.4878 14.6399 14.6399 14.7024 14.7024 14.7178 14.7178 14.7320 14.7320 14.7526 14.7526 14.8222 14.8222 14.8573 14.8573 14.9275 14.9275 14.9795 14.9795 15.0081 15.0081 15.1221 15.1221 15.1424 15.1424 15.2156 15.2156 15.2248 15.2248 15.4365 15.4365 15.5169 15.5169 16.4442 16.4442 17.0074 17.0074 17.0586 17.0586 17.1842 17.1842 17.2966 17.2966 17.3692 17.3692 17.4427 17.4427 17.4755 17.4755 17.5638 17.5638 17.7750 17.7750 17.9510 17.9510 18.4506 18.4506 18.4833 18.4833 18.5727 18.5727 18.7981 18.7981 18.8755 18.8755 18.8757 18.8757 19.0420 19.0420 19.3646 19.3646 19.5648 19.5648 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 0.9924 0.9924 0.3876 0.3876 0.0028 0.0028 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2016 ( 15910 PWs) bands (ev): -54.2627 -54.2627 -54.2524 -54.2524 -54.2041 -54.2041 -54.1934 -54.1934 -54.1331 -54.1331 -54.1331 -54.1331 -54.0965 -54.0965 -54.0750 -54.0750 -26.9300 -26.9300 -26.9233 -26.9233 -26.8870 -26.8870 -26.8391 -26.8391 -26.7439 -26.7439 -26.7363 -26.7363 -26.6481 -26.6481 -26.5953 -26.5953 -23.9961 -23.9961 -23.9601 -23.9601 -23.8358 -23.8358 -23.7866 -23.7866 -23.7153 -23.7153 -23.6675 -23.6675 -23.6282 -23.6282 -23.6000 -23.6000 -23.5603 -23.5603 -23.5522 -23.5522 -23.4721 -23.4721 -23.4029 -23.4029 -23.3906 -23.3906 -23.3202 -23.3202 -23.2666 -23.2666 -23.2129 -23.2129 11.8719 11.8719 11.9857 11.9857 12.5609 12.5609 12.7451 12.7451 12.8143 12.8143 12.8267 12.8267 12.9217 12.9217 13.0951 13.0951 13.1510 13.1510 13.3512 13.3512 13.3757 13.3757 13.5290 13.5290 13.6682 13.6682 13.9235 13.9235 13.9721 13.9721 14.0305 14.0305 14.1459 14.1459 14.2185 14.2185 14.2867 14.2867 14.5069 14.5069 14.6170 14.6170 14.6526 14.6526 14.7754 14.7754 14.7887 14.7887 14.8573 14.8573 14.8754 14.8754 14.9603 14.9603 15.1099 15.1099 15.1450 15.1450 15.1939 15.1939 15.3837 15.3837 15.5091 15.5091 15.9841 15.9841 16.1315 16.1315 16.5400 16.5400 16.6937 16.6937 16.8128 16.8128 16.8665 16.8665 17.0089 17.0089 17.0544 17.0544 17.3673 17.3673 17.4331 17.4331 17.9845 17.9845 18.0167 18.0167 18.1654 18.1654 18.1730 18.1730 18.3101 18.3101 18.4010 18.4010 18.4635 18.4635 18.9218 18.9218 19.1735 19.1735 19.1892 19.1892 19.4093 19.4093 19.5468 19.5468 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 0.4216 0.4216 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887-0.0000 ( 15890 PWs) bands (ev): -54.2969 -54.2969 -54.2718 -54.2718 -54.1740 -54.1740 -54.1591 -54.1591 -54.1331 -54.1331 -54.1330 -54.1330 -54.1112 -54.1112 -54.0705 -54.0705 -26.9461 -26.9461 -26.9393 -26.9393 -26.9013 -26.9013 -26.8645 -26.8645 -26.7861 -26.7861 -26.7285 -26.7285 -26.6463 -26.6463 -26.5343 -26.5343 -24.0148 -24.0148 -23.9913 -23.9913 -23.8297 -23.8297 -23.8208 -23.8208 -23.8071 -23.8071 -23.7480 -23.7480 -23.6214 -23.6214 -23.5861 -23.5861 -23.5351 -23.5351 -23.4860 -23.4860 -23.4187 -23.4187 -23.3797 -23.3797 -23.3136 -23.3136 -23.2974 -23.2974 -23.2421 -23.2421 -23.2019 -23.2019 11.0765 11.0765 11.9189 11.9189 12.0727 12.0727 12.0865 12.0865 12.5797 12.5797 12.6756 12.6756 12.7564 12.7564 12.8628 12.8628 12.9875 12.9875 13.0953 13.0953 13.3041 13.3041 13.4746 13.4746 13.5242 13.5242 13.5512 13.5512 13.6781 13.6781 13.7090 13.7090 14.0680 14.0680 14.2660 14.2660 14.4808 14.4808 14.5135 14.5135 14.6211 14.6211 14.6426 14.6426 14.8474 14.8474 15.0015 15.0015 15.0061 15.0061 15.1875 15.1875 15.2984 15.2984 15.5678 15.5678 15.5790 15.5790 15.6662 15.6662 15.8909 15.8909 16.2603 16.2603 16.3026 16.3026 16.4935 16.4935 16.6523 16.6523 16.7920 16.7920 16.8959 16.8959 17.1715 17.1715 17.3882 17.3882 17.4142 17.4142 17.5393 17.5393 17.6037 17.6037 17.8656 17.8656 18.0212 18.0212 18.0721 18.0721 18.1874 18.1874 18.3603 18.3603 18.5815 18.5815 18.7889 18.7889 18.9162 18.9162 19.1243 19.1243 19.1595 19.1595 19.3057 19.3057 19.3382 19.3382 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 0.1354 0.1354 0.0226 0.0226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887 0.2016 ( 15879 PWs) bands (ev): -54.2910 -54.2910 -54.2785 -54.2785 -54.1719 -54.1719 -54.1653 -54.1653 -54.1331 -54.1331 -54.1330 -54.1330 -54.0981 -54.0981 -54.0786 -54.0786 -26.9441 -26.9441 -26.9406 -26.9406 -26.8914 -26.8914 -26.8723 -26.8723 -26.7808 -26.7808 -26.7574 -26.7574 -26.6054 -26.6054 -26.5544 -26.5544 -24.0104 -24.0104 -23.9954 -23.9954 -23.8237 -23.8237 -23.8179 -23.8179 -23.7809 -23.7809 -23.7326 -23.7326 -23.6858 -23.6858 -23.6581 -23.6581 -23.4784 -23.4784 -23.4449 -23.4449 -23.4083 -23.4083 -23.3653 -23.3653 -23.3376 -23.3376 -23.2970 -23.2970 -23.2416 -23.2416 -23.2159 -23.2159 11.2983 11.2983 11.7054 11.7054 11.9862 11.9862 12.2794 12.2794 12.5676 12.5676 12.6138 12.6138 12.7596 12.7596 12.8907 12.8907 12.9859 12.9859 13.0500 13.0500 13.1238 13.1238 13.3080 13.3080 13.6132 13.6132 13.6246 13.6246 13.7641 13.7641 13.7958 13.7958 13.9251 13.9251 13.9427 13.9427 14.0790 14.0790 14.1372 14.1372 14.8072 14.8072 15.0349 15.0349 15.1155 15.1155 15.1819 15.1819 15.2699 15.2699 15.3238 15.3238 15.5424 15.5424 15.7350 15.7350 15.8174 15.8174 15.8711 15.8711 15.9773 15.9773 16.1522 16.1522 16.2880 16.2880 16.4086 16.4086 16.4795 16.4795 16.6937 16.6937 16.7167 16.7167 16.9716 16.9716 17.0053 17.0053 17.0761 17.0761 17.5020 17.5020 17.5840 17.5840 17.8593 17.8593 18.0759 18.0759 18.1848 18.1848 18.2644 18.2644 18.3231 18.3231 18.4559 18.4559 18.7561 18.7561 19.0898 19.0898 19.1161 19.1161 19.2783 19.2783 19.4502 19.4502 19.5953 19.5953 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 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 15891 PWs) bands (ev): -54.2683 -54.2683 -54.2478 -54.2478 -54.2072 -54.2072 -54.1836 -54.1836 -54.1331 -54.1331 -54.1331 -54.1331 -54.1111 -54.1111 -54.0662 -54.0662 -26.9284 -26.9284 -26.9203 -26.9203 -26.9058 -26.9058 -26.8090 -26.8090 -26.7441 -26.7441 -26.7289 -26.7289 -26.6932 -26.6932 -26.5732 -26.5732 -24.0098 -24.0098 -23.9476 -23.9476 -23.8255 -23.8255 -23.8091 -23.8091 -23.7271 -23.7271 -23.6657 -23.6657 -23.6190 -23.6190 -23.5872 -23.5872 -23.5538 -23.5538 -23.5173 -23.5173 -23.4829 -23.4829 -23.4380 -23.4380 -23.3774 -23.3774 -23.3200 -23.3200 -23.2774 -23.2774 -23.2096 -23.2096 11.8470 11.8470 12.2430 12.2430 12.4812 12.4812 12.6735 12.6735 12.6910 12.6910 12.7488 12.7488 12.9514 12.9514 13.0025 13.0025 13.1233 13.1233 13.3671 13.3671 13.4156 13.4156 13.5329 13.5329 13.7752 13.7752 13.7961 13.7961 13.8906 13.8906 14.0484 14.0484 14.1287 14.1287 14.2299 14.2299 14.4842 14.4842 14.5466 14.5466 14.5920 14.5920 14.7584 14.7584 14.7961 14.7961 14.8138 14.8138 14.8648 14.8648 14.9268 14.9268 14.9891 14.9891 15.0247 15.0247 15.1262 15.1262 15.2763 15.2763 15.3371 15.3371 15.5451 15.5451 15.6200 15.6200 15.8347 15.8347 16.3842 16.3842 16.5874 16.5874 16.9167 16.9167 17.0160 17.0160 17.1355 17.1355 17.3244 17.3244 17.6811 17.6811 17.7389 17.7389 17.8112 17.8112 17.9425 17.9425 18.1732 18.1732 18.2528 18.2528 18.3477 18.3477 18.5791 18.5791 18.8942 18.8942 19.0354 19.0354 19.0593 19.0593 19.1852 19.1852 19.2721 19.2721 19.5268 19.5268 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 0.9447 0.9447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811 0.2016 ( 15903 PWs) bands (ev): -54.2628 -54.2628 -54.2524 -54.2524 -54.2040 -54.2040 -54.1933 -54.1933 -54.1331 -54.1331 -54.1331 -54.1331 -54.0965 -54.0965 -54.0750 -54.0750 -26.9260 -26.9260 -26.9222 -26.9222 -26.8882 -26.8882 -26.8423 -26.8423 -26.7447 -26.7447 -26.7386 -26.7386 -26.6471 -26.6471 -26.5939 -26.5939 -23.9988 -23.9988 -23.9579 -23.9579 -23.8202 -23.8202 -23.7871 -23.7871 -23.7350 -23.7350 -23.6920 -23.6920 -23.6402 -23.6402 -23.6092 -23.6092 -23.5449 -23.5449 -23.5103 -23.5103 -23.4598 -23.4598 -23.4148 -23.4148 -23.3772 -23.3772 -23.3125 -23.3125 -23.2766 -23.2766 -23.2306 -23.2306 11.9666 11.9666 12.1354 12.1354 12.5527 12.5527 12.5937 12.5937 12.7730 12.7730 12.8580 12.8580 12.9261 12.9261 13.0224 13.0224 13.1881 13.1881 13.2527 13.2527 13.3493 13.3493 13.4835 13.4835 13.7875 13.7875 13.8354 13.8354 13.9523 13.9523 13.9815 13.9815 14.0235 14.0235 14.1271 14.1271 14.2726 14.2726 14.4223 14.4223 14.4833 14.4833 14.5488 14.5488 14.6325 14.6325 14.7666 14.7666 14.9719 14.9719 15.0100 15.0100 15.0941 15.0941 15.1490 15.1490 15.3012 15.3012 15.4134 15.4134 15.6532 15.6532 15.8570 15.8570 15.9184 15.9184 16.0135 16.0135 16.3883 16.3883 16.5176 16.5176 16.6095 16.6095 16.7630 16.7630 17.0834 17.0834 17.1850 17.1850 17.3190 17.3190 17.4704 17.4704 17.9657 17.9657 18.1225 18.1225 18.1666 18.1666 18.2925 18.2925 18.3824 18.3824 18.6862 18.6862 18.7525 18.7525 18.8907 18.8907 19.0857 19.0857 19.1976 19.1976 19.2548 19.2548 19.5004 19.5004 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 0.9621 0.9621 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774-0.0000 ( 15906 PWs) bands (ev): -54.2431 -54.2431 -54.2336 -54.2336 -54.2336 -54.2336 -54.1979 -54.1979 -54.1331 -54.1331 -54.1331 -54.1331 -54.1111 -54.1111 -54.0650 -54.0650 -26.9170 -26.9170 -26.9126 -26.9126 -26.9119 -26.9119 -26.7750 -26.7750 -26.7363 -26.7363 -26.7232 -26.7232 -26.7212 -26.7212 -26.5912 -26.5912 -24.0103 -24.0103 -23.9261 -23.9261 -23.8393 -23.8393 -23.7707 -23.7707 -23.7051 -23.7051 -23.6826 -23.6826 -23.5896 -23.5896 -23.5805 -23.5805 -23.5587 -23.5587 -23.5285 -23.5285 -23.4929 -23.4929 -23.4487 -23.4487 -23.4210 -23.4210 -23.3313 -23.3313 -23.2772 -23.2772 -23.2292 -23.2292 12.3776 12.3776 12.5708 12.5708 12.5939 12.5939 12.6176 12.6176 12.7596 12.7596 12.7630 12.7630 13.1059 13.1059 13.1830 13.1830 13.1856 13.1856 13.4743 13.4743 13.6909 13.6909 13.7448 13.7448 13.7464 13.7464 13.7652 13.7652 13.7745 13.7745 13.8178 13.8178 14.0852 14.0852 14.1206 14.1206 14.2684 14.2684 14.3131 14.3131 14.3526 14.3526 14.4949 14.4949 14.6350 14.6350 14.6575 14.6575 14.8832 14.8832 14.8896 14.8896 14.9753 14.9753 14.9889 14.9889 15.1084 15.1084 15.4536 15.4536 15.5760 15.5760 15.6191 15.6191 15.6298 15.6298 15.6415 15.6415 16.4482 16.4482 16.4905 16.4905 16.6569 16.6570 16.7274 16.7274 16.7496 16.7496 16.9343 16.9343 18.0047 18.0047 18.0153 18.0153 18.0362 18.0362 18.0551 18.0551 18.2696 18.2696 18.3105 18.3105 18.5962 18.5962 18.6631 18.6631 18.7141 18.7141 18.7395 18.7395 19.2882 19.2882 19.3788 19.3788 19.4323 19.4323 19.4812 19.4812 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 0.0000 0.0000 k = 0.3333 0.5774 0.2016 ( 15906 PWs) bands (ev): -54.2343 -54.2343 -54.2336 -54.2336 -54.2336 -54.2336 -54.2126 -54.2126 -54.1331 -54.1331 -54.1331 -54.1331 -54.0961 -54.0961 -54.0740 -54.0740 -26.9169 -26.9169 -26.9155 -26.9155 -26.8890 -26.8890 -26.8334 -26.8334 -26.7286 -26.7286 -26.7212 -26.7212 -26.6708 -26.6708 -26.6130 -26.6130 -23.9992 -23.9992 -23.9375 -23.9375 -23.8259 -23.8259 -23.7580 -23.7580 -23.7253 -23.7253 -23.6938 -23.6938 -23.6353 -23.6353 -23.5594 -23.5594 -23.5451 -23.5451 -23.5168 -23.5168 -23.5113 -23.5113 -23.4578 -23.4578 -23.3691 -23.3691 -23.3032 -23.3032 -23.3021 -23.3021 -23.2517 -23.2517 12.4042 12.4042 12.4884 12.4884 12.6482 12.6482 12.6711 12.6711 12.8452 12.8452 12.8706 12.8706 12.9617 12.9617 12.9840 12.9840 13.2793 13.2793 13.6829 13.6829 13.7283 13.7283 13.7571 13.7571 13.7750 13.7750 13.7882 13.7882 13.8217 13.8217 14.0207 14.0207 14.0359 14.0359 14.0556 14.0556 14.0685 14.0685 14.0943 14.0943 14.2974 14.2974 14.3940 14.3940 14.3987 14.3987 14.5063 14.5063 14.6724 14.6724 14.6938 14.6938 15.0237 15.0237 15.3148 15.3148 15.3397 15.3397 15.3792 15.3792 15.8496 15.8496 15.8734 15.8734 15.9184 15.9184 16.0095 16.0095 16.2791 16.2791 16.2877 16.2877 16.5075 16.5075 16.6338 16.6338 16.9142 16.9142 17.0703 17.0703 17.3870 17.3870 17.4226 17.4226 18.0746 18.0746 18.1065 18.1065 18.5159 18.5159 18.5331 18.5331 18.5399 18.5399 18.6643 18.6643 18.7279 18.7279 18.7905 18.7905 19.1397 19.1397 19.2479 19.2479 19.2738 19.2738 19.4015 19.4015 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 0.1457 0.1457 0.0124 0.0124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 17.3630 ev ! total energy = -1546.11678690 Ry Harris-Foulkes estimate = -1546.11678691 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -696.51378607 Ry hartree contribution = 427.60535417 Ry xc contribution = -187.45737436 Ry ewald contribution = -1089.75046889 Ry smearing contrib. (-TS) = -0.00051175 Ry convergence has been achieved in 18 iterations Writing output data file ZrRu2.save init_run : 5.28s CPU 5.49s WALL ( 1 calls) electrons : 262.08s CPU 268.52s WALL ( 1 calls) Called by init_run: wfcinit : 5.14s CPU 5.33s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 236.90s CPU 243.12s WALL ( 18 calls) sum_band : 24.85s CPU 25.03s WALL ( 18 calls) v_of_rho : 0.14s CPU 0.13s WALL ( 19 calls) v_h : 0.01s CPU 0.01s WALL ( 19 calls) v_xc : 0.13s CPU 0.12s WALL ( 19 calls) mix_rho : 0.16s CPU 0.15s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.72s CPU 0.78s WALL ( 518 calls) cegterg : 224.32s CPU 230.28s WALL ( 252 calls) Called by sum_band: Called by *egterg: h_psi : 140.55s CPU 141.63s WALL ( 1082 calls) g_psi : 0.43s CPU 0.40s WALL ( 816 calls) cdiaghg : 51.83s CPU 52.64s WALL ( 1068 calls) cegterg:over : 13.85s CPU 13.89s WALL ( 816 calls) cegterg:upda : 12.20s CPU 12.22s WALL ( 816 calls) cegterg:last : 4.79s CPU 4.75s WALL ( 252 calls) cdiaghg:chol : 3.46s CPU 3.47s WALL ( 1068 calls) cdiaghg:inve : 2.49s CPU 2.62s WALL ( 1068 calls) cdiaghg:para : 4.72s CPU 4.81s WALL ( 2136 calls) Called by h_psi: h_psi:vloc : 111.95s CPU 112.82s WALL ( 1082 calls) h_psi:vnl : 27.76s CPU 27.84s WALL ( 1082 calls) add_vuspsi : 14.30s CPU 14.33s WALL ( 1082 calls) General routines calbec : 13.46s CPU 13.50s WALL ( 1082 calls) fft : 0.12s CPU 0.14s WALL ( 320 calls) fftw : 126.94s CPU 127.91s WALL ( 524228 calls) Parallel routines fft_scatter : 36.12s CPU 36.65s WALL ( 524548 calls) PWSCF : 4m32.86s CPU 4m42.27s WALL This run was terminated on: 21:15: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=